1019 3D 70 73 0 0 0 0 0 0 0 0999 V2000 4.6373 -5.2484 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 -6.6258 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 -7.3830 0.1053 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 -6.7258 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3918 -5.3648 0.4718 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -4.6348 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 -3.1703 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -7.5224 0.5766 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 -7.3555 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3934 -2.2978 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 -1.0081 0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 -0.9979 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 -2.3390 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 0.0786 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 -0.2082 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -1.5251 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 -2.5917 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 -7.5113 -1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -7.4273 -2.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 -7.0772 -1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 -6.8953 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 -7.0924 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 -6.6196 0.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 -7.8864 -2.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 -6.8189 -3.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 -6.8948 -2.5034 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 -5.9843 -3.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2012 -8.1198 -2.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 -4.5383 -3.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -3.7956 -4.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -3.4213 -5.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7059 -5.4370 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6837 -5.0266 1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7402 -4.7826 0.8727 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8054 -5.4201 3.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -2.6399 -4.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 0.1681 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4968 -4.7054 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5666 -7.1769 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 -7.5798 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 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-2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2762 -2.6013 -4.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -3.0997 -6.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 -4.2619 -5.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 -2.4698 -5.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 -1.7198 -4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 -2.7885 -3.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 -4.4129 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 -6.0534 3.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 -5.1108 3.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 18 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 2 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 0 0 0 0 22 42 1 0 0 0 0 37 43 1 0 0 0 0 37 44 1 0 0 0 0 37 45 1 0 0 0 0 14 46 1 0 0 0 0 17 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 19 50 1 0 0 0 0 23 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 33 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 M END > 170.31367292709928 > InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) > DUYJMQONPNNFPI-UHFFFAOYSA-N > 1/1/N:35,31,36,28,37,25,33,16,15,17,14,1,2,29,27,22,19,10,13,7,6,21,9,12,20,18,32,4,3,23,5,8,30,26,11,34,24/E:(2,3)/rA:70nCCNCNCCNCCNCCCCCCCCCCCNOCNCCCNCCCOCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;s6;s4;s8;d7;s10;s11;s7d12;s12;d14;s15;s13d16;d9;s18;d19;s20;s9d21;s21;s18;s24;s20;s26;s26;s27;s29;s30;s23;s32;d32;d33;s30;s11;s1;s2;s8;s10;s22;s37;s37;s37;s14;s17;s15;s16;s19;s23;s25;s25;s25;s27;s27;s28;s28;s28;s29;s29;s31;s31;s31;s36;s36;s36;s33;s35;s35;/rC:4.6373,-5.2484,-.3431;4.6764,-6.6258,-.2728;3.6321,-7.383,.1053;2.4919,-6.7258,.4206;2.3918,-5.3648,.4718;3.4662,-4.6348,.0763;3.317,-3.1703,.0605;1.3292,-7.5224,.5766;.1734,-7.3555,-.2329;4.3934,-2.2978,.0819;3.9316,-1.0081,.0364;2.5558,-.9979,.0113;2.1394,-2.339,.0143;1.6506,.0786,-.0116;.2857,-.2082,-.0218;-.1587,-1.5251,-.032;.7499,-2.5917,-.0218;.182,-7.5113,-1.6249;-1.0116,-7.4273,-2.3657;-2.2336,-7.0772,-1.7577;-2.2351,-6.8953,-.3602;-1.0567,-7.0924,.3856;-3.4593,-6.6196,.3122;1.3356,-7.8864,-2.2688;1.8874,-6.8189,-3.0427;-3.4163,-6.8948,-2.5034;-3.3414,-5.9843,-3.6614;-4.2012,-8.1198,-2.7029;-2.9573,-4.5383,-3.2883;-2.5609,-3.7956,-4.4951;-3.672,-3.4213,-5.3677;-3.7059,-5.437,.9903;-2.6837,-5.0266,1.9741;-4.7402,-4.7826,.8727;-2.8054,-5.4201,3.2445;-1.709,-2.6399,-4.2217;4.775,.1681,.0094;5.4968,-4.7054,-.7134;5.5666,-7.1769,-.5591;1.0853,-7.5798,1.5643;5.4593,-2.4817,.1096;-1.0778,-7.0434,1.4722;4.804,.5509,-1.0145;4.3608,.9194,.6867;5.7828,-.0954,.3399;1.9928,1.1097,-.0092;.3713,-3.6085,-.0316;-.4339,.607,-.0203;-1.2251,-1.7322,-.0432;-.9753,-7.6271,-3.4347;-4.2692,-6.9348,-.2206;1.1659,-6.408,-3.7562;2.2747,-6.0163,-2.409;2.7236,-7.2328,-3.615;-2.6589,-6.3959,-4.4156;-4.3339,-5.9586,-4.1292;-4.8523,-8.3098,-1.8419;-4.8637,-8.0267,-3.5723;-3.5712,-9.0001,-2.8684;-3.7867,-4.0459,-2.7651;-2.1144,-4.558,-2.5872;-4.2762,-2.6013,-4.9634;-3.279,-3.0997,-6.3393;-4.3403,-4.2619,-5.5762;-1.0613,-2.4698,-5.0892;-2.2803,-1.7198,-4.0487;-1.0474,-2.7885,-3.3616;-1.8609,-4.4129,1.6296;-3.6191,-6.0534,3.581;-2.0676,-5.1108,3.9772; > C28 H33 N7 O2 > 499.6073 > C1([H])C(C2C3C([H])=C([H])C([H])=C([H])C=3N(C([H])([H])[H])C=2[H])=NC([N@@]([H])C2C([H])=C([N@]([H])C(=O)C([H])=C([H])[H])C([N@](C([H])([H])[H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])=C([H])C=2OC([H])([H])[H])=NC=1[H] > 31042598 $$$$