8955 Marvin 12300703363D 55 58 0 0 1 0 999 V2000 -2.4477 -5.2333 3.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2521 3.8845 -3.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 1.7782 -1.1322 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1242 1.8014 -0.1932 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8408 0.4236 -0.0476 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1326 -0.6923 0.4765 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6104 -2.1028 0.5670 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1456 0.7809 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 3.3040 -1.0661 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5554 -0.6376 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 3.0384 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 4.0624 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 0.4917 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 -1.9732 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 1.3083 -2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 -3.0999 1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -0.7910 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 -2.7288 -0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 -3.1729 1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 -4.3930 1.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 3.8846 -1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -4.0425 2.6185 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6996 4.5407 -1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 2.0447 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 0.1490 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 -0.3906 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 1.1868 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 0.6824 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 3.4661 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -1.1710 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5508 -1.1704 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 2.7850 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 3.4296 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1816 4.9035 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 4.4760 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8985 1.0140 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 1.0701 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1238 1.9506 -3.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 1.3048 -3.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 0.2948 -2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 -3.4079 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -2.5984 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5086 -0.7447 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -2.0957 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 -3.6967 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -2.9195 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0007 -3.7688 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5631 -2.9547 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 -5.0649 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -4.9347 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 -3.4925 3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 5.3487 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 3.8225 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2729 4.9773 -2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 -4.9267 3.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 0 0 0 0 1 55 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > 22 1 5 3 15 5 4 24 6 5 25 5 6 26 6 7 18 5 9 21 5 > InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 > ORNBQBCIOKFOEO-QGVNFLHTSA-N > 1/0/N:23,18,15,17,13,12,11,20,10,16,8,19,21,14,22,5,9,4,6,7,3,2,1/it:im/rA:55cOOCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s6s8;s4;s9s11;s5;s7;s3;s7;s13d14;s7;s14;s16;d2s9;s1s19s20;s21;s4;s5;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s22;s23;s23;s23;s1;/rC:-2.4477,-5.2333,3.002;2.2521,3.8845,-3.198;1.1291,1.7782,-1.1322;-.1242,1.8014,-.1932;-.8408,.4236,-.0476;.1326,-.6923,.4765;-.6104,-2.1028,.567;2.1456,.7809,-.4743;1.5116,3.304,-1.0661;1.5554,-.6376,-.191;-.9294,3.0384,-.6482;.1512,4.0624,-1.0639;-2.1016,.4917,.8607;-1.9676,-1.9732,1.1912;.8414,1.3083,-2.6052;.2723,-3.0999,1.417;-2.6069,-.791,1.3038;-.8087,-2.7288,-.8608;-2.6574,-3.1729,1.7035;-.4324,-4.393,1.9115;2.4837,3.8846,-1.9956;-1.762,-4.0425,2.6185;3.6996,4.5407,-1.5552;.1952,2.0447,.8318;-1.2042,.149,-1.0387;.3432,-.3906,1.5109;2.5114,1.1868,.4733;3.0335,.6824,-1.1068;1.9266,3.4661,-.0623;2.271,-1.171,.4416;1.5508,-1.1704,-1.1395;-1.5738,2.785,-1.4944;-1.5674,3.4296,.1491;.1816,4.9035,-.3636;-.1089,4.476,-2.0432;-2.8985,1.014,.3228;-1.891,1.0701,1.7645;.1238,1.9506,-3.1171;1.757,1.3048,-3.1993;.4464,.2948,-2.667;1.1612,-3.4079,.8585;.6469,-2.5984,2.3142;-3.5086,-.7447,1.7264;-1.4038,-2.0957,-1.5192;-1.3104,-3.6967,-.8373;.1378,-2.9195,-1.3668;-3.0007,-3.7688,.8547;-3.5631,-2.9547,2.2802;-.6276,-5.0649,1.0715;.218,-4.9347,2.6038;-1.5448,-3.4925,3.5398;3.4524,5.3487,-.8636;4.3398,3.8225,-1.041;4.2729,4.9773,-2.3767;-3.2521,-4.9267,3.473; > C21 H32 O2 > 316.4776 > O([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(C1([H])[H])=C([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C(C([H])([H])[H])=O)C([H])([H])C([H])([H])[C@]21[H] > 8611 $$$$