24
test1 1
C -0.7591 -0.3137 3.506
C -0.06423 0.624 2.509
C 0.9145 -0.1385 1.605
C 1.586 0.7668 0.5807
O 6.369 -0.6611 -0.8221
C 6.693 0.6571 -1.212
C 8.133 0.6852 -1.728
O 1.571 1.971 0.4655
H 6.505 -1.236 -1.608
H -1.463 0.2503 4.16
H -1.346 -1.1 2.976
H -0.01671 -0.8223 4.163
H -0.8378 1.127 1.88
H 0.4822 1.42 3.069
H 1.712 -0.618 2.22
H 0.3621 -0.9375 1.057
H 5.967 0.9546 -2.003
H 6.56 1.304 -0.3145
H 8.422 1.717 -2.035
H 8.847 0.3495 -0.9412
H 8.253 0.01848 -2.612
O 2.516 0.1303 -0.3143
H 2.087 -0.7017 -0.6035
H 2.533 3.703 -0.5054
24
test1 2
C -0.7591 -0.3137 3.506
C -0.06423 0.624 2.509
C 0.9145 -0.1385 1.605
C 1.586 0.7668 0.5807
O 6.369 -0.6611 -0.8221
C 6.693 0.6571 -1.212
C 8.133 0.6852 -1.728
O 1.571 1.971 0.4655
H 6.505 -1.236 -1.608
H -1.463 0.2503 4.16
H -1.346 -1.1 2.976
H -0.01671 -0.8223 4.163
H -0.8378 1.127 1.88
H 0.4822 1.42 3.069
H 1.712 -0.618 2.22
H 0.3621 -0.9375 1.057
H 5.967 0.9546 -2.003
H 6.56 1.304 -0.3145
H 8.422 1.717 -2.035
H 8.847 0.3495 -0.9412
H 8.253 0.01848 -2.612
O 2.516 0.1303 -0.3143
H 2.087 -0.7017 -0.6035
H 2.478 3.589 -0.4511
24
test1 3
C -0.7591 -0.3137 3.506
C -0.06423 0.624 2.509
C 0.9145 -0.1385 1.605
C 1.586 0.7668 0.5807
O 6.369 -0.6611 -0.8221
C 6.693 0.6571 -1.212
C 8.133 0.6852 -1.728
O 1.571 1.971 0.4655
H 6.505 -1.236 -1.608
H -1.463 0.2503 4.16
H -1.346 -1.1 2.976
H -0.01671 -0.8223 4.163
H -0.8378 1.127 1.88
H 0.4822 1.42 3.069
H 1.712 -0.618 2.22
H 0.3621 -0.9375 1.057
H 5.967 0.9546 -2.003
H 6.56 1.304 -0.3145
H 8.422 1.717 -2.035
H 8.847 0.3495 -0.9412
H 8.253 0.01848 -2.612
O 2.516 0.1303 -0.3143
H 2.087 -0.7017 -0.6035
H 2.423 3.475 -0.3967
24
test1 4
C -0.7591 -0.3137 3.506
C -0.06423 0.624 2.509
C 0.9145 -0.1385 1.605
C 1.586 0.7668 0.5807
O 6.369 -0.6611 -0.8221
C 6.693 0.6571 -1.212
C 8.133 0.6852 -1.728
O 1.571 1.971 0.4655
H 6.505 -1.236 -1.608
H -1.463 0.2503 4.16
H -1.346 -1.1 2.976
H -0.01671 -0.8223 4.163
H -0.8378 1.127 1.88
H 0.4822 1.42 3.069
H 1.712 -0.618 2.22
H 0.3621 -0.9375 1.057
H 5.967 0.9546 -2.003
H 6.56 1.304 -0.3145
H 8.422 1.717 -2.035
H 8.847 0.3495 -0.9412
H 8.253 0.01848 -2.612
O 2.516 0.1303 -0.3143
H 2.087 -0.7017 -0.6035
H 2.368 3.361 -0.3423
24
test1 5
C -0.7591 -0.3137 3.506
C -0.06423 0.624 2.509
C 0.9145 -0.1385 1.605
C 1.586 0.7668 0.5807
O 6.369 -0.6611 -0.8221
C 6.693 0.6571 -1.212
C 8.133 0.6852 -1.728
O 1.571 1.971 0.4655
H 6.505 -1.236 -1.608
H -1.463 0.2503 4.16
H -1.346 -1.1 2.976
H -0.01671 -0.8223 4.163
H -0.8378 1.127 1.88
H 0.4822 1.42 3.069
H 1.712 -0.618 2.22
H 0.3621 -0.9375 1.057
H 5.967 0.9546 -2.003
H 6.56 1.304 -0.3145
H 8.422 1.717 -2.035
H 8.847 0.3495 -0.9412
H 8.253 0.01848 -2.612
O 2.516 0.1303 -0.3143
H 2.087 -0.7017 -0.6035
H 2.313 3.247 -0.288
24
test1 6
C -0.7591 -0.3137 3.506
C -0.06423 0.624 2.509
C 0.9145 -0.1385 1.605
C 1.586 0.7668 0.5807
O 6.369 -0.6611 -0.8221
C 6.693 0.6571 -1.212
C 8.133 0.6852 -1.728
O 1.571 1.971 0.4655
H 6.505 -1.236 -1.608
H -1.463 0.2503 4.16
H -1.346 -1.1 2.976
H -0.01671 -0.8223 4.163
H -0.8378 1.127 1.88
H 0.4822 1.42 3.069
H 1.712 -0.618 2.22
H 0.3621 -0.9375 1.057
H 5.967 0.9546 -2.003
H 6.56 1.304 -0.3145
H 8.422 1.717 -2.035
H 8.847 0.3495 -0.9412
H 8.253 0.01848 -2.612
O 2.516 0.1303 -0.3143
H 2.087 -0.7017 -0.6035
H 2.258 3.133 -0.2336
24
test1 7
C -0.7591 -0.3137 3.506
C -0.06423 0.624 2.509
C 0.9145 -0.1385 1.605
C 1.586 0.7668 0.5807
O 6.369 -0.6611 -0.8221
C 6.693 0.6571 -1.212
C 8.133 0.6852 -1.728
O 1.571 1.971 0.4655
H 6.505 -1.236 -1.608
H -1.463 0.2503 4.16
H -1.346 -1.1 2.976
H -0.01671 -0.8223 4.163
H -0.8378 1.127 1.88
H 0.4822 1.42 3.069
H 1.712 -0.618 2.22
H 0.3621 -0.9375 1.057
H 5.967 0.9546 -2.003
H 6.56 1.304 -0.3145
H 8.422 1.717 -2.035
H 8.847 0.3495 -0.9412
H 8.253 0.01848 -2.612
O 2.516 0.1303 -0.3143
H 2.087 -0.7017 -0.6035
H 2.203 3.018 -0.1792
24
test1 8
C -0.7591 -0.3137 3.506
C -0.06423 0.624 2.509
C 0.9145 -0.1385 1.605
C 1.586 0.7668 0.5807
O 6.369 -0.6611 -0.8221
C 6.693 0.6571 -1.212
C 8.133 0.6852 -1.728
O 1.571 1.971 0.4655
H 6.505 -1.236 -1.608
H -1.463 0.2503 4.16
H -1.346 -1.1 2.976
H -0.01671 -0.8223 4.163
H -0.8378 1.127 1.88
H 0.4822 1.42 3.069
H 1.712 -0.618 2.22
H 0.3621 -0.9375 1.057
H 5.967 0.9546 -2.003
H 6.56 1.304 -0.3145
H 8.422 1.717 -2.035
H 8.847 0.3495 -0.9412
H 8.253 0.01848 -2.612
O 2.516 0.1303 -0.3143
H 2.087 -0.7017 -0.6035
H 2.148 2.904 -0.1249
24
test1 9
C -0.7591 -0.3137 3.506
C -0.06423 0.624 2.509
C 0.9145 -0.1385 1.605
C 1.586 0.7668 0.5807
O 6.369 -0.6611 -0.8221
C 6.693 0.6571 -1.212
C 8.133 0.6852 -1.728
O 1.571 1.971 0.4655
H 6.505 -1.236 -1.608
H -1.463 0.2503 4.16
H -1.346 -1.1 2.976
H -0.01671 -0.8223 4.163
H -0.8378 1.127 1.88
H 0.4822 1.42 3.069
H 1.712 -0.618 2.22
H 0.3621 -0.9375 1.057
H 5.967 0.9546 -2.003
H 6.56 1.304 -0.3145
H 8.422 1.717 -2.035
H 8.847 0.3495 -0.9412
H 8.253 0.01848 -2.612
O 2.516 0.1303 -0.3143
H 2.087 -0.7017 -0.6035
H 2.094 2.79 -0.0705
24
test1 10
C -0.7591 -0.3137 3.506
C -0.06423 0.624 2.509
C 0.9145 -0.1385 1.605
C 1.586 0.7668 0.5807
O 6.369 -0.6611 -0.8221
C 6.693 0.6571 -1.212
C 8.133 0.6852 -1.728
O 1.571 1.971 0.4655
H 6.505 -1.236 -1.608
H -1.463 0.2503 4.16
H -1.346 -1.1 2.976
H -0.01671 -0.8223 4.163
H -0.8378 1.127 1.88
H 0.4822 1.42 3.069
H 1.712 -0.618 2.22
H 0.3621 -0.9375 1.057
H 5.967 0.9546 -2.003
H 6.56 1.304 -0.3145
H 8.422 1.717 -2.035
H 8.847 0.3495 -0.9412
H 8.253 0.01848 -2.612
O 2.516 0.1303 -0.3143
H 2.087 -0.7017 -0.6035
H 2.039 2.676 -0.01613
24
test2 1
C -0.6623 -0.2836 3.554
C 0.00345 0.6424 2.534
C 0.9657 -0.1278 1.621
C 1.612 0.7666 0.5738
O 6.028 -0.4372 -0.6365
C 6.342 0.8803 -1.033
C 7.718 0.9038 -1.627
O 1.506 1.903 0.4108
H 6.235 -1.002 -1.34
H -1.355 0.2856 4.215
H -1.253 -1.079 3.049
H 0.09551 -0.7792 4.2
H -0.785 1.135 1.919
H 0.5554 1.447 3.071
H 1.773 -0.6015 2.226
H 0.4061 -0.9335 1.095
H 5.591 1.202 -1.754
H 6.28 1.512 -0.1446
H 8 1.936 -1.938
H 8.458 0.549 -0.9057
H 7.771 0.2527 -2.506
O 2.509 0.1009 -0.3255
H 2.198 -0.6908 -0.5402
H 1.962 2.58 -0.1036
24
test2 2
C -0.5656 -0.2536 3.603
C 0.07113 0.6608 2.559
C 1.017 -0.1171 1.636
C 1.638 0.7663 0.5668
O 5.687 -0.2133 -0.451
C 5.99 1.103 -0.8536
C 7.303 1.122 -1.527
O 1.441 1.835 0.356
H 5.965 -0.7678 -1.073
H -1.247 0.3209 4.27
H -1.16 -1.058 3.122
H 0.2077 -0.7362 4.237
H -0.7321 1.143 1.958
H 0.6287 1.474 3.073
H 1.834 -0.5849 2.231
H 0.4501 -0.9296 1.133
H 5.215 1.449 -1.505
H 6.001 1.721 0.02532
H 7.578 2.155 -1.84
H 8.069 0.7484 -0.8702
H 7.289 0.4869 -2.399
O 2.501 0.07147 -0.3367
H 2.309 -0.6799 -0.4769
H 1.886 2.484 -0.1911
24
test2 3
C -0.4689 -0.2235 3.652
C 0.1388 0.6792 2.585
C 1.068 -0.1064 1.652
C 1.664 0.7661 0.5599
O 5.346 0.01056 -0.2654
C 5.639 1.327 -0.6743
C 6.888 1.341 -1.427
O 1.377 1.768 0.3013
H 5.695 -0.5338 -0.8058
H -1.139 0.3562 4.325
H -1.067 -1.037 3.195
H 0.3199 -0.6931 4.275
H -0.6792 1.15 1.997
H 0.7019 1.501 3.076
H 1.895 -0.5684 2.236
H 0.4941 -0.9257 1.17
H 4.839 1.696 -1.256
H 5.722 1.93 0.1953
H 7.156 2.375 -1.743
H 7.679 0.9478 -0.8346
H 6.807 0.7211 -2.292
O 2.494 0.04206 -0.3479
H 2.42 -0.669 -0.4136
H 1.81 2.388 -0.2786
24
test2 4
C -0.3721 -0.1934 3.7
C 0.2065 0.6976 2.61
C 1.119 -0.09573 1.667
C 1.69 0.7659 0.553
O 5.006 0.2344 -0.07988
C 5.288 1.55 -0.495
C 6.473 1.56 -1.326
O 1.312 1.7 0.2466
H 5.425 -0.2998 -0.5385
H -1.032 0.3916 4.379
H -0.9737 -1.016 3.268
H 0.4322 -0.6501 4.312
H -0.6264 1.158 2.036
H 0.7752 1.528 3.078
H 1.956 -0.5518 2.242
H 0.5382 -0.9218 1.208
H 4.463 1.943 -1.008
H 5.442 2.139 0.3652
H 6.734 2.594 -1.646
H 7.29 1.147 -0.7991
H 6.325 0.9553 -2.186
O 2.487 0.01266 -0.3591
H 2.531 -0.6581 -0.3503
H 1.734 2.293 -0.3661
24
test2 5
C -0.2754 -0.1633 3.749
C 0.2742 0.716 2.635
C 1.17 -0.08503 1.682
C 1.716 0.7656 0.5461
O 4.665 0.4583 0.1057
C 4.937 1.773 -0.3157
C 6.058 1.778 -1.226
O 1.248 1.632 0.1919
H 5.155 -0.06574 -0.2712
H -0.9237 0.4269 4.434
H -0.8807 -0.9951 3.341
H 0.5444 -0.6071 4.349
H -0.5735 1.165 2.075
H 0.8484 1.554 3.08
H 2.018 -0.5352 2.247
H 0.5822 -0.9178 1.245
H 4.087 2.19 -0.7588
H 5.163 2.348 0.5351
H 6.312 2.813 -1.549
H 6.901 1.347 -0.7636
H 5.842 1.189 -2.079
O 2.479 -0.01675 -0.3703
H 2.642 -0.6472 -0.287
H 1.658 2.197 -0.4536
24
test2 6
C -0.1786 -0.1332 3.798
C 0.3418 0.7345 2.66
C 1.221 -0.07434 1.698
C 1.742 0.7654 0.5392
O 4.324 0.6822 0.2912
C 4.585 1.996 -0.1364
C 5.643 1.997 -1.125
O 1.183 1.564 0.1372
H 4.884 0.1683 -0.003839
H -0.8158 0.4622 4.489
H -0.7876 -0.9742 3.413
H 0.6566 -0.564 4.386
H -0.5206 1.173 2.114
H 0.9217 1.581 3.082
H 2.079 -0.5187 2.252
H 0.6262 -0.9139 1.283
H 3.711 2.437 -0.51
H 4.884 2.557 0.7051
H 5.89 3.033 -1.451
H 6.511 1.546 -0.7281
H 5.36 1.424 -1.972
O 2.472 -0.04616 -0.3815
H 2.753 -0.6363 -0.2237
H 1.582 2.101 -0.5411
24
test2 7
C -0.08189 -0.1031 3.846
C 0.4095 0.7529 2.685
C 1.273 -0.06365 1.713
C 1.768 0.7652 0.5323
O 3.983 0.906 0.4768
C 4.234 2.219 0.0429
C 5.228 2.216 -1.025
O 1.119 1.496 0.08251
H 4.614 0.4023 0.2635
H -0.708 0.4975 4.544
H -0.6946 -0.9532 3.486
H 0.7688 -0.521 4.423
H -0.4678 1.18 2.153
H 0.9949 1.608 3.084
H 2.14 -0.5021 2.258
H 0.6702 -0.91 1.321
H 3.336 2.684 -0.2612
H 4.604 2.765 0.875
H 5.468 3.252 -1.354
H 6.122 1.745 -0.6926
H 4.878 1.658 -1.865
O 2.465 -0.07557 -0.3927
H 2.865 -0.6254 -0.1604
H 1.506 2.005 -0.6286
24
test2 8
C 0.01485 -0.07303 3.895
C 0.4772 0.7713 2.71
C 1.324 -0.05295 1.729
C 1.794 0.7649 0.5254
O 3.642 1.13 0.6623
C 3.883 2.442 0.2222
C 4.813 2.434 -0.9245
O 1.054 1.428 0.0278
H 4.344 0.6363 0.5308
H -0.6001 0.5328 4.598
H -0.6015 -0.9322 3.559
H 0.881 -0.4779 4.46
H -0.4149 1.188 2.192
H 1.068 1.635 3.086
H 2.201 -0.4856 2.263
H 0.7142 -0.9061 1.358
H 2.96 2.931 -0.01237
H 4.325 2.974 1.045
H 5.046 3.471 -1.257
H 5.733 1.945 -0.657
H 4.396 1.892 -1.759
O 2.457 -0.105 -0.4039
H 2.976 -0.6145 -0.09707
H 1.43 1.909 -0.7161
24
test2 9
C 0.1116 -0.04295 3.944
C 0.5449 0.7897 2.735
C 1.375 -0.04226 1.744
C 1.82 0.7647 0.5185
O 3.301 1.354 0.8479
C 3.532 2.666 0.4015
C 4.398 2.653 -0.8241
O 0.9893 1.36 -0.02691
H 4.074 0.8703 0.7981
H -0.4923 0.5681 4.653
H -0.5084 -0.9113 3.632
H 0.9932 -0.4349 4.497
H -0.362 1.195 2.23
H 1.141 1.662 3.088
H 2.262 -0.469 2.268
H 0.7583 -0.9022 1.396
H 2.584 3.178 0.2364
H 4.046 3.183 1.215
H 4.625 3.691 -1.16
H 5.344 2.144 -0.6215
H 3.914 2.126 -1.652
O 2.45 -0.1344 -0.4152
H 3.087 -0.6036 -0.03376
H 1.354 1.813 -0.8036
24
test2 10
C 0.2083 -0.01286 3.993
C 0.6125 0.8081 2.76
C 1.426 -0.03157 1.76
C 1.847 0.7645 0.5116
O 2.96 1.578 1.033
C 3.18 2.889 0.5808
C 3.983 2.871 -0.7237
O 0.9247 1.292 -0.08162
H 3.804 1.104 1.065
H -0.3844 0.6034 4.708
H -0.4154 -0.8903 3.705
H 1.105 -0.3918 4.535
H -0.3092 1.203 2.269
H 1.215 1.689 3.09
H 2.323 -0.4524 2.274
H 0.8023 -0.8982 1.433
H 2.208 3.425 0.4852
H 3.766 3.392 1.385
H 4.203 3.91 -1.063
H 4.954 2.344 -0.586
H 3.432 2.361 -1.545
O 2.443 -0.1638 -0.4264
H 3.198 -0.5926 0.02955
H 1.278 1.717 -0.8911
24
testneu1 1
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 3.647 1.034 0.4351
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu1 2
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 3.821 0.85 0.503
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu1 3
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 3.994 0.6655 0.571
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu1 4
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 4.168 0.481 0.6389
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu1 5
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 4.342 0.2966 0.7068
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu1 6
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 4.516 0.1121 0.7747
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu1 7
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 4.69 -0.07234 0.8426
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu1 8
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 4.863 -0.2568 0.9105
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu1 9
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 5.037 -0.4413 0.9785
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu1 10
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 5.211 -0.6257 1.046
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu2 1
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 5.057 -0.5537 0.9121
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu2 2
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 4.903 -0.4818 0.7778
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu2 3
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 4.749 -0.4098 0.6435
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu2 4
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 4.596 -0.3378 0.5092
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu2 5
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 4.442 -0.2658 0.3749
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu2 6
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 4.288 -0.1938 0.2406
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu2 7
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 4.134 -0.1219 0.1063
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu2 8
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 3.98 -0.04988 -0.02801
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu2 9
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 3.826 0.0221 -0.1623
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
testneu2 10
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 3.672 0.09408 -0.2966
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.657 -0.04905 -0.5003
H 2.849 -0.8901 -0.03445
H 1.214 1.696 -0.8628
24
test8 1
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 3.71 0.0009708 0.4538
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 2.855 -0.2273 -0.2517
H 3.047 -1.068 0.2141
H 1.07 1.827 -0.982
24
test8 2
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 3.899 -0.1715 0.6962
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 3.053 -0.4056 -0.003122
H 3.245 -1.247 0.4627
H 0.926 1.958 -1.101
24
test8 3
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 4.088 -0.3439 0.9386
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 3.251 -0.5838 0.2455
H 3.443 -1.425 0.7113
H 0.782 2.09 -1.22
24
test8 4
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 4.277 -0.5164 1.181
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 3.449 -0.7621 0.4941
H 3.64 -1.603 0.9599
H 0.638 2.221 -1.339
24
test8 5
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 4.466 -0.6889 1.423
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 3.647 -0.9404 0.7427
H 3.838 -1.781 1.209
H 0.494 2.352 -1.459
24
test8 6
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 4.654 -0.8613 1.666
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 3.845 -1.119 0.9912
H 4.036 -1.96 1.457
H 0.35 2.483 -1.578
24
test8 7
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 4.843 -1.034 1.908
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 4.042 -1.297 1.24
H 4.234 -2.138 1.706
H 0.206 2.615 -1.697
24
test8 8
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 5.032 -1.206 2.15
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 4.24 -1.475 1.488
H 4.432 -2.316 1.954
H 0.06206 2.746 -1.816
24
test8 9
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 5.221 -1.379 2.393
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 4.438 -1.653 1.737
H 4.63 -2.494 2.203
H -0.08192 2.877 -1.935
24
test8 10
C 0.2131 -0.1523 4.064
C 0.54 0.7264 2.85
C 1.416 -0.01337 1.826
C 1.753 0.8653 0.6205
O 2.962 1.641 1.063
C 3.208 2.877 0.429
C 4.178 2.698 -0.7421
O 0.8463 1.357 -0.02057
H 5.41 -1.551 2.635
H -0.4233 0.3985 4.795
H -0.3387 -1.071 3.758
H 1.141 -0.4678 4.594
H -0.4135 1.052 2.368
H 1.068 1.648 3.195
H 2.352 -0.3695 2.319
H 0.8687 -0.9144 1.462
H 2.259 3.377 0.1296
H 3.672 3.517 1.214
H 4.479 3.688 -1.157
H 5.102 2.164 -0.4209
H 3.713 2.12 -1.573
O 4.636 -1.832 1.986
H 4.828 -2.673 2.451
H -0.2259 3.008 -2.054