PC-Compound ::= { id { id cid 53481944 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 8, 12, 15, 16, 7, 15, 24, 16, 17, 30, 20, 36, 37, 8, 10, 13, 10, 14, 16, 23, 12, 15, 18, 19, 14, 25, 26, 20, 27, 28, 21, 29, 22, 31, 32, 33, 22, 34, 35 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 23725, 10, -4 }, { 33495, 10, -4 }, { -37301, 10, -4 }, { 13206, 10, -4 }, { -41915, 10, -4 }, { -72087, 10, -4 }, { 4016, 10, -4 }, { 7345, 10, -4 }, { -19503, 10, -4 }, { -951, 10, -3 }, { 32967, 10, -4 }, { 32444, 10, -4 }, { -2808, 10, -4 }, { -16136, 10, -4 }, { 26661, 10, -4 }, { -33403, 10, -4 }, { -55912, 10, -4 }, { 40259, 10, -4 }, { 39191, 10, -4 }, { -57934, 10, -4 }, { 46866, 10, -4 }, { 46333, 10, -4 }, { -1217, 10, -3 }, { 9133, 10, -4 }, { -482, 10, -4 }, { -23576, 10, -4 }, { -61063, 10, -4 }, { -59872, 10, -4 }, { 40826, 10, -4 }, { -38212, 10, -4 }, { 38966, 10, -4 }, { -54008, 10, -4 }, { -52435, 10, -4 }, { 52441, 10, -4 }, { 51493, 10, -4 }, { -77242, 10, -4 }, { -73328, 10, -4 } }, y { { 68, 10, -2 }, { -27096, 10, -4 }, { -16102, 10, -4 }, { -17808, 10, -4 }, { 6621, 10, -4 }, { 4701, 10, -4 }, { -7968, 10, -4 }, { 3532, 10, -4 }, { -1638, 10, -4 }, { -10595, 10, -4 }, { -3943, 10, -4 }, { 7119, 10, -4 }, { 12469, 10, -4 }, { 9957, 10, -4 }, { -16985, 10, -4 }, { -4403, 10, -4 }, { 5525, 10, -4 }, { -3178, 10, -4 }, { 1888, 10, -3 }, { 5919, 10, -4 }, { 858, 10, -3 }, { 19614, 10, -4 }, { -19649, 10, -4 }, { -26995, 10, -4 }, { 21394, 10, -4 }, { 17063, 10, -4 }, { 13896, 10, -4 }, { -3792, 10, -4 }, { -11695, 10, -4 }, { 16036, 10, -4 }, { 27632, 10, -4 }, { 1529, 10, -3 }, { -2262, 10, -4 }, { 9105, 10, -4 }, { 28784, 10, -4 }, { 12457, 10, -4 }, { 5506, 10, -4 } }, z { { -19452, 10, -4 }, { 32, 10, -2 }, { -2072, 10, -4 }, { -1682, 10, -4 }, { -2301, 10, -4 }, { 19452, 10, -4 }, { -5935, 10, -4 }, { -13232, 10, -4 }, { -695, 10, -3 }, { -3161, 10, -4 }, { 4461, 10, -4 }, { -4043, 10, -4 }, { -17048, 10, -4 }, { -13814, 10, -4 }, { 1451, 10, -4 }, { -37, 10, -2 }, { 1132, 10, -4 }, { 16439, 10, -4 }, { -441, 10, -4 }, { 16209, 10, -4 }, { 19964, 10, -4 }, { 1152, 10, -3 }, { 2278, 10, -4 }, { -63, 10, -4 }, { -22826, 10, -4 }, { -17286, 10, -4 }, { -3709, 10, -4 }, { -3066, 10, -4 }, { 23181, 10, -4 }, { -3026, 10, -4 }, { -6901, 10, -4 }, { 20319, 10, -4 }, { 20993, 10, -4 }, { 29268, 10, -4 }, { 14211, 10, -4 }, { 15312, 10, -4 }, { 29536, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "033011D800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 716293, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45686, 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 { "10378564 45 11527955525666268153", "10498660 4 14476954636037597818", "10670039 82 14620527726089144186", "11796584 16 14057263282309184457", "12422481 6 18114462258719122773", "12596602 18 18273220790193849451", "12633257 1 18265034981474302296", "12661589 4 13552341245362284953", "12778500 126 17774726368449858858", "13533116 47 18339930307554483003", "13675066 3 17967250875900702829", "13955234 65 17916877798282935551", "14251751 18 14418129634591610425", "14251764 75 18122911103409505136", "14341114 328 18130218350048913736", "14528608 73 13183019610165310433", "14739800 52 17632569444373066201", "14931854 50 11743568734098453272", "15183329 4 8862947165437131803", "15188451 53 14562521899523858361", "15210252 30 15410608220640423994", "15238133 3 17203601588983565914", "15475509 84 18127407839604744728", "16752209 62 10591501515365943510", "1813 80 16153431627582480815", "19377110 9 18338801234141497227", "19784866 240 13696138558180435808", "1979834 28 18261401026708922751", "19862831 5 11383839319915213270", "20567600 247 12540690427435148945", "20642791 268 18339923826364476765", "20775438 99 7852703717740841097", "21475661 188 17489018387514772688", "21637258 2 13984660378339266145", "21792934 111 18187927223857566605", "22182313 1 17823962468618046214", "22393880 68 12103836857049175621", "23559900 14 18040437646821695918", "23569914 152 9796645761049728641", "2838139 119 16415477121597673049", "3004659 81 12324240555157688152", "3060560 45 10375871887938826676", "33382 64 14129059210097486345", "3472631 163 17274821376535815737", "465052 167 16588023515651193672", "5104073 3 18411136948491571459", "59682541 52 9799698082257978993", "633830 44 17346595270397617006", "7064713 232 18338789121690163910", "960060 61 10375870813916986306", "9777508 108 17684358465182818197", "9841814 1 16443067201227627548" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42992, 10, -2 }, { 1333, 10, -2 }, { 192, 10, -2 }, { 185, 10, -2 }, { 2091, 10, -2 }, { 65, 10, -2 }, { 75, 10, -2 }, { -184, 10, -2 }, { 1101, 10, -2 }, { -216, 10, -2 }, { -34, 10, -2 }, { -1, 10, -1 }, { -55, 10, -2 }, { 25, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 91899, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2373, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 7, 8, 13, 12, 11, 9, 4, 6, 5, 10, 2, 14, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "33", "1 -0.2", "10 -0.15", "11 0.09", "12 0.1", "13 -0.15", "14 -0.15", "15 0.54", "16 0.54", "17 0.3", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.27", "21 -0.15", "22 -0.15", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "34 0.15", "35 0.15", "36 0.36", "37 0.36", "4 -0.55", "5 -0.73", "6 -0.99", "7 0.12", "8 0.1", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 44, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 cation", "1 6 donor", "6 11 12 18 19 21 22 rings", "6 7 8 9 10 13 14 rings", "7 1 4 7 8 11 12 15 rings" } } }, count { heavy-atom 22, 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 4 } }