PC-Compound ::= { id { id cid 4198702 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, o, o, n, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 19, 24, 20, 25, 15, 16, 21, 26, 11, 12, 28, 8, 9, 10, 27, 11, 15, 12, 16, 13, 14, 17, 18, 20, 29, 19, 30, 22, 23, 31, 32, 33, 34, 35, 36, 21, 21, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 34763, 10, -4 }, { 22355, 10, -4 }, { -16654, 10, -4 }, { -9249, 10, -4 }, { 41911, 10, -4 }, { -32945, 10, -4 }, { -12233, 10, -4 }, { -17517, 10, -4 }, { -20419, 10, -4 }, { 2175, 10, -4 }, { -27325, 10, -4 }, { -30033, 10, -4 }, { 5635, 10, -4 }, { 11892, 10, -4 }, { -11803, 10, -4 }, { -17583, 10, -4 }, { -32955, 10, -4 }, { -38261, 10, -4 }, { 25271, 10, -4 }, { 19014, 10, -4 }, { 28832, 10, -4 }, { 89, 10, -4 }, { -25115, 10, -4 }, { 40722, 10, -4 }, { 11713, 10, -4 }, { 4772, 10, -3 }, { -13222, 10, -4 }, { -40217, 10, -4 }, { -2324, 10, -4 }, { 9186, 10, -4 }, { -43701, 10, -4 }, { -31462, 10, -4 }, { -28299, 10, -4 }, { -48879, 10, -4 }, { -35538, 10, -4 }, { -3696, 10, -3 }, { 1328, 10, -4 }, { 9112, 10, -4 }, { -147, 10, -3 }, { -3217, 10, -3 }, { -18017, 10, -4 }, { -30716, 10, -4 }, { 33148, 10, -4 }, { 45846, 10, -4 }, { 48074, 10, -4 }, { 16183, 10, -4 }, { 6744, 10, -4 }, { 4677, 10, -4 }, { 47304, 10, -4 }, { 58243, 10, -4 }, { 42888, 10, -4 } }, y { { 4446, 10, -4 }, { 4099, 10, -4 }, { -31001, 10, -4 }, { 31959, 10, -4 }, { 5886, 10, -4 }, { -2565, 10, -4 }, { -642, 10, -4 }, { -14, 10, -1 }, { 1139, 10, -3 }, { 1094, 10, -4 }, { -14404, 10, -4 }, { 10016, 10, -4 }, { 1803, 10, -4 }, { 1974, 10, -4 }, { -26202, 10, -4 }, { 24293, 10, -4 }, { -26887, 10, -4 }, { 21216, 10, -4 }, { 3587, 10, -4 }, { 3416, 10, -4 }, { 431, 10, -3 }, { -32414, 10, -4 }, { 27626, 10, -4 }, { -7764, 10, -4 }, { 3102, 10, -4 }, { -4341, 10, -4 }, { -1022, 10, -4 }, { -3231, 10, -4 }, { 1058, 10, -4 }, { 1427, 10, -4 }, { -27592, 10, -4 }, { -26686, 10, -4 }, { -36027, 10, -4 }, { 19595, 10, -4 }, { 31019, 10, -4 }, { 21647, 10, -4 }, { -28521, 10, -4 }, { -30353, 10, -4 }, { -43213, 10, -4 }, { 19675, 10, -4 }, { 2879, 10, -3 }, { 36891, 10, -4 }, { -14425, 10, -4 }, { -12727, 10, -4 }, { -5426, 10, -4 }, { 3841, 10, -4 }, { -6646, 10, -4 }, { 11445, 10, -4 }, { -149, 10, -3 }, { -529, 10, -3 }, { -14056, 10, -4 } }, z { { -2031, 10, -3 }, { 25949, 10, -4 }, { -18937, 10, -4 }, { -507, 10, -3 }, { 6411, 10, -4 }, { 11054, 10, -4 }, { -8156, 10, -4 }, { -2782, 10, -4 }, { -337, 10, -3 }, { -428, 10, -3 }, { 6526, 10, -4 }, { 6036, 10, -4 }, { 916, 10, -3 }, { -14174, 10, -4 }, { -8708, 10, -4 }, { -9862, 10, -4 }, { 12766, 10, -4 }, { 11804, 10, -4 }, { -10574, 10, -4 }, { 1276, 10, -3 }, { 2893, 10, -4 }, { -1897, 10, -4 }, { -22453, 10, -4 }, { -24647, 10, -4 }, { 35391, 10, -4 }, { 14469, 10, -4 }, { -19101, 10, -4 }, { 18088, 10, -4 }, { 16473, 10, -4 }, { -24687, 10, -4 }, { 10771, 10, -4 }, { 23615, 10, -4 }, { 8978, 10, -4 }, { 966, 10, -3 }, { 7796, 10, -4 }, { 22672, 10, -4 }, { 8244, 10, -4 }, { -7705, 10, -4 }, { -1159, 10, -4 }, { -25031, 10, -4 }, { -30683, 10, -4 }, { -2095, 10, -3 }, { -28902, 10, -4 }, { -16348, 10, -4 }, { -32395, 10, -4 }, { 4536, 10, -3 }, { 34866, 10, -4 }, { 34451, 10, -4 }, { 25018, 10, -4 }, { 11632, 10, -4 }, { 12947, 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 "0040112E00000012" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1008924, 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 { 45682, 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 17983041993074278321", "10366900 7 17201355419608313134", "10369192 42 17056686121292410792", "1100329 8 13594213194662284174", "11112241 14 16986842724502767978", "11578080 2 17988095485959856216", "12160290 23 18411127061518599039", "12403259 327 16269708392508662695", "12553582 1 18120378915028972774", "12633257 1 17345478278274603914", "12788726 201 17821734940086523369", "13140716 1 18335706095618412433", "133893 2 17328563044054148629", "13583140 156 17914020271284411424", "13681431 1 17257350368688055279", "14251751 93 18042418949468101814", "14787075 74 17028557323001038749", "16752209 62 18261936514641310855", "16945 1 18040725731705147389", "1813 80 18120941873677713303", "20600515 1 17331069247370304571", "21033648 29 17846510235584462891", "21421861 104 16678378396294252571", "22112679 90 18114461270306841253", "23559900 14 17917162615587500198", "23598288 3 18040425577620202324", "23598291 2 17312821563532886574", "23598294 1 18334582381522375709", "238 59 17836348368700438061", "3380486 77 17473216287941697447", "35225 105 18195778874154254881", "3524813 1 17987258714481993535", "5265222 85 18054820457788988262", "57527295 17 17273980134023262044", "6287921 2 17840033171220182864", "7097593 13 16517361077035696608", "81228 2 18126838520256813351", "9862522 239 18189324689164397759" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50074, 10, -2 }, { 708, 10, -2 }, { 327, 10, -2 }, { 264, 10, -2 }, { 536, 10, -2 }, { 98, 10, -2 }, { -109, 10, -2 }, { -89, 10, -2 }, { -84, 10, -2 }, { -424, 10, -2 }, { 147, 10, -2 }, { 2, 10, 0 }, { -9, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1056485, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2832, 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 { 18, 12, 22, 14, 11, 21, 9, 10, 23, 15, 20, 13, 19, 17, 5, 2, 16, 8, 3, 6, 1, 7, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.36", "10 -0.14", "11 -0.04", "12 -0.04", "13 -0.15", "14 -0.15", "15 0.49", "16 0.49", "17 0.14", "18 0.14", "19 0.08", "2 -0.36", "20 0.08", "21 0.08", "22 0.06", "23 0.06", "24 0.28", "25 0.28", "26 0.28", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "4 -0.57", "5 -0.36", "6 -0.6", "7 0.42", "8 -0.12", "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 { 64, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "6 10 13 14 19 20 21 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 26, 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 30 } }