PC-Compounds ::= { { id { id cid 65803 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, element { cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 17, 11, 15, 23, 15, 7, 9, 15, 10, 11, 12, 8, 25, 26, 11, 27, 28, 10, 13, 14, 18, 19, 16, 29, 17, 30, 17, 31, 20, 32, 21, 33, 22, 34, 22, 35, 36, 24, 37, 38, 39, 40, 41 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 21726, 10, -4 }, { 7394, 10, -4 }, { -38828, 10, -4 }, { -29785, 10, -4 }, { -18784, 10, -4 }, { 10378, 10, -4 }, { -19301, 10, -4 }, { -6977, 10, -4 }, { -8577, 10, -4 }, { 5194, 10, -4 }, { 4356, 10, -4 }, { 22307, 10, -4 }, { -12543, 10, -4 }, { 1437, 10, -3 }, { -29223, 10, -4 }, { -3272, 10, -4 }, { 10199, 10, -4 }, { 24808, 10, -4 }, { 31187, 10, -4 }, { 36333, 10, -4 }, { 42712, 10, -4 }, { 45285, 10, -4 }, { -49702, 10, -4 }, { -59259, 10, -4 }, { -27899, 10, -4 }, { -21583, 10, -4 }, { -4348, 10, -4 }, { -8727, 10, -4 }, { -23061, 10, -4 }, { 24985, 10, -4 }, { -6769, 10, -4 }, { 17883, 10, -4 }, { 29973, 10, -4 }, { 38287, 10, -4 }, { 49758, 10, -4 }, { 54263, 10, -4 }, { -45822, 10, -4 }, { -54919, 10, -4 }, { -67708, 10, -4 }, { -6308, 10, -3 }, { -54135, 10, -4 } }, y { { -44282, 10, -4 }, { 27359, 10, -4 }, { 8667, 10, -4 }, { -8569, 10, -4 }, { -41, 10, -3 }, { 5815, 10, -4 }, { 9306, 10, -4 }, { 10406, 10, -4 }, { -10466, 10, -4 }, { -7562, 10, -4 }, { 15417, 10, -4 }, { 9132, 10, -4 }, { -2388, 10, -3 }, { -18331, 10, -4 }, { -841, 10, -4 }, { -34282, 10, -4 }, { -31511, 10, -4 }, { 2865, 10, -4 }, { 18554, 10, -4 }, { 606, 10, -3 }, { 2175, 10, -3 }, { 15504, 10, -4 }, { 9159, 10, -4 }, { 20138, 10, -4 }, { 6574, 10, -4 }, { 19119, 10, -4 }, { 985, 10, -4 }, { 17695, 10, -4 }, { -2651, 10, -3 }, { -16494, 10, -4 }, { -44479, 10, -4 }, { -4157, 10, -4 }, { 23216, 10, -4 }, { 1279, 10, -4 }, { 28998, 10, -4 }, { 17986, 10, -4 }, { 11235, 10, -4 }, { -475, 10, -4 }, { 20796, 10, -4 }, { 18299, 10, -4 }, { 29812, 10, -4 } }, z { { 2667, 10, -4 }, { 15014, 10, -4 }, { -3715, 10, -4 }, { -15662, 10, -4 }, { 3389, 10, -4 }, { 6248, 10, -4 }, { 14345, 10, -4 }, { 23056, 10, -4 }, { 3342, 10, -4 }, { 4785, 10, -4 }, { 14487, 10, -4 }, { -1196, 10, -4 }, { 1439, 10, -4 }, { 4622, 10, -4 }, { -611, 10, -3 }, { 1179, 10, -4 }, { 2823, 10, -4 }, { -13355, 10, -4 }, { 3873, 10, -4 }, { -20533, 10, -4 }, { -3305, 10, -4 }, { -15509, 10, -4 }, { -13022, 10, -4 }, { -8863, 10, -4 }, { 20591, 10, -4 }, { 9983, 10, -4 }, { 27979, 10, -4 }, { 31057, 10, -4 }, { 516, 10, -4 }, { 625, 10, -3 }, { -191, 10, -4 }, { -17907, 10, -4 }, { 13592, 10, -4 }, { -30088, 10, -4 }, { 668, 10, -4 }, { -21094, 10, -4 }, { -23056, 10, -4 }, { -13046, 10, -4 }, { -15774, 10, -4 }, { 1233, 10, -4 }, { -8607, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001010B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1072519, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25384, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18335427897854391877", "10190108 129 18122075449577830739", "105312 117 18187368787017539788", "11578080 2 16591726593250957051", "12035759 4 18128826247979127824", "12293681 160 18202567293193515872", "12633257 1 14057004987334410676", "12714826 92 17759258670709070714", "12730499 353 18408047295289673169", "12788726 201 17345756270766021601", "12824470 246 13686034088991214372", "12895836 83 18115312309476573092", "12895837 130 17316778869243848780", "13149001 5 17984707971959339184", "133893 2 18045518425428334930", "13583140 156 17387702836786445960", "14022347 108 16963780785167600138", "14713325 29 17823707558088127971", "15163728 17 17967829248549044829", "16752209 62 18121213453281986346", "167882 2 18261674775050199302", "16945 1 18270684289075639186", "17899979 19 17824264796690282226", "17980427 26 17842239761996971133", "1813 80 17763743195901908991", "18222031 100 8502657008523933225", "19784866 34 18410857680710857849", "21285901 2 17262717084569112247", "21330990 113 17975726053114451923", "22112679 90 17558834975244583011", "22393880 68 18130775807266613037", "22907989 373 17833851729659187076", "23114952 82 18188486852935734751", "23419403 2 14679435088039528667", "23559900 14 18192982726371159539", "25147074 1 17842565050356750065", "2748010 2 16907500075292234040", "298252 57 17895472638930186352", "394222 165 18113610171119026650", "46194498 28 17970902255416948181", "59755656 520 18196680525096932378", "7471813 234 17983000159860557359", "9709674 26 17630076899638687852", "9925002 15 17332256294900399334" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 46821, 10, -2 }, { 839, 10, -2 }, { 418, 10, -2 }, { 172, 10, -2 }, { 832, 10, -2 }, { 542, 10, -2 }, { 13, 10, -2 }, { -798, 10, -2 }, { -599, 10, -2 }, { -287, 10, -2 }, { 58, 10, -2 }, { -4, 10, -2 }, { -108, 10, -2 }, { -27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 999892, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2582, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 14, 6, 5, 7, 12, 9, 11, 8, 10, 1, 13, 15, 3, 4, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.18", "10 0.12", "11 0.57", "12 0.12", "13 -0.15", "14 -0.15", "15 0.78", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "29 0.15", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.48", "6 -0.29", "7 0.3", "8 0.06", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 48, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 2 acceptor", "1 4 acceptor", "6 12 18 19 20 21 22 rings", "6 9 10 13 14 16 17 rings", "7 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }