PC-Compound ::= { id { id cid 24818907 }, 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 }, element { f, f, f, o, o, o, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 30, 30, 30, 22, 24, 9, 20, 13, 10, 13, 18, 11, 19, 16, 11, 31, 32, 14, 15, 17, 19, 16, 17, 33, 23, 34, 35, 21, 36, 37, 38, 39, 40, 21, 22, 41, 42, 43, 44, 45, 46, 26, 27, 26, 28, 30, 47, 29, 48, 29, 49, 50 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -82796, 10, -4 }, { -64875, 10, -4 }, { -66748, 10, -4 }, { -29615, 10, -4 }, { -425, 10, -3 }, { 3368, 10, -3 }, { 30632, 10, -4 }, { 57111, 10, -4 }, { 9624, 10, -4 }, { 44393, 10, -4 }, { 53147, 10, -4 }, { 69034, 10, -4 }, { 26173, 10, -4 }, { 56655, 10, -4 }, { 77702, 10, -4 }, { 12504, 10, -4 }, { 64753, 10, -4 }, { 21799, 10, -4 }, { 64971, 10, -4 }, { -9292, 10, -4 }, { 965, 10, -4 }, { -24236, 10, -4 }, { 69637, 10, -4 }, { -4312, 10, -3 }, { -62873, 10, -4 }, { -49031, 10, -4 }, { -5105, 10, -3 }, { -70803, 10, -4 }, { -64892, 10, -4 }, { -69196, 10, -4 }, { 48491, 10, -4 }, { 44409, 10, -4 }, { 53269, 10, -4 }, { 84249, 10, -4 }, { 84405, 10, -4 }, { 67646, 10, -4 }, { 17622, 10, -4 }, { 13702, 10, -4 }, { 27418, 10, -4 }, { 67968, 10, -4 }, { 164, 10, -4 }, { -26623, 10, -4 }, { -27949, 10, -4 }, { 63309, 10, -4 }, { 76371, 10, -4 }, { 63152, 10, -4 }, { -42818, 10, -4 }, { -47153, 10, -4 }, { -81601, 10, -4 }, { -71078, 10, -4 } }, y { { -21443, 10, -4 }, { -29073, 10, -4 }, { -29725, 10, -4 }, { 6406, 10, -4 }, { 14677, 10, -4 }, { 2704, 10, -3 }, { 11305, 10, -4 }, { 4351, 10, -4 }, { 14403, 10, -4 }, { 11869, 10, -4 }, { 1612, 10, -4 }, { -16681, 10, -4 }, { 19166, 10, -4 }, { -9873, 10, -4 }, { -26401, 10, -4 }, { 18304, 10, -4 }, { -19143, 10, -4 }, { 214, 10, -3 }, { -4892, 10, -4 }, { 18706, 10, -4 }, { 21144, 10, -4 }, { 19582, 10, -4 }, { -36744, 10, -4 }, { 531, 10, -3 }, { -8404, 10, -4 }, { -7283, 10, -4 }, { 16782, 10, -4 }, { 3068, 10, -4 }, { 15661, 10, -4 }, { -21864, 10, -4 }, { 21801, 10, -4 }, { 10817, 10, -4 }, { -11718, 10, -4 }, { -31556, 10, -4 }, { -2107, 10, -3 }, { -28247, 10, -4 }, { 7373, 10, -4 }, { -1501, 10, -4 }, { -6578, 10, -4 }, { -2411, 10, -4 }, { 245, 10, -2 }, { 25444, 10, -4 }, { 24615, 10, -4 }, { -31939, 10, -4 }, { -43686, 10, -4 }, { -4256, 10, -3 }, { -16203, 10, -4 }, { 26872, 10, -4 }, { 2401, 10, -4 }, { 24588, 10, -4 } }, z { { -3152, 10, -4 }, { -12693, 10, -4 }, { 8962, 10, -4 }, { 2793, 10, -4 }, { 16769, 10, -4 }, { 5441, 10, -4 }, { -11578, 10, -4 }, { 2866, 10, -4 }, { 16035, 10, -4 }, { -16462, 10, -4 }, { -9766, 10, -4 }, { 2786, 10, -4 }, { -666, 10, -4 }, { -1668, 10, -3 }, { 9971, 10, -4 }, { 3586, 10, -4 }, { -10212, 10, -4 }, { -1865, 10, -3 }, { 8828, 10, -4 }, { 4825, 10, -4 }, { -3921, 10, -4 }, { 3807, 10, -4 }, { 17811, 10, -4 }, { 1508, 10, -4 }, { -824, 10, -4 }, { 482, 10, -4 }, { 1231, 10, -4 }, { -1102, 10, -4 }, { -74, 10, -4 }, { -1925, 10, -4 }, { -14265, 10, -4 }, { -27376, 10, -4 }, { -26818, 10, -4 }, { 2835, 10, -4 }, { 16831, 10, -4 }, { -15389, 10, -4 }, { -27299, 10, -4 }, { -12298, 10, -4 }, { -2212, 10, -3 }, { 18965, 10, -4 }, { -14156, 10, -4 }, { -5155, 10, -4 }, { 12822, 10, -4 }, { 25348, 10, -4 }, { 22938, 10, -4 }, { 11174, 10, -4 }, { 704, 10, -4 }, { 2007, 10, -4 }, { -2111, 10, -4 }, { -284, 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 "017AB4DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 709547, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10190206 1 13046228226213867198", "10209105 3 18266178526152139619", "10693767 8 18114178623394707864", "10883706 17 18261398896495243858", "11386260 185 16153717548293415932", "11478447 62 16951957355642948850", "11719270 70 17917715673503290700", "11991303 11 14851899083198503953", "12013929 112 17458896047576395519", "12120059 9 18058146454418587333", "125118 31 9079118851754162108", "12539765 74 8286206071306671464", "12895837 130 8718826484156470601", "1361 4 18337955713266425278", "13782708 43 18411138056376621733", "14251757 52 10159693599676618414", "14951699 99 9223232940328933217", "15183329 4 15791738464622081928", "15188451 53 18340487751976859840", "15230672 131 18410573951704595727", "15352257 5 18342181098366890719", "15510800 12 17846234232037495310", "16990366 60 18342453781171136761", "16994733 274 10087643684729051655", "190975 80 17131828789599856132", "20028762 73 18340773642069551614", "2026 5 18411136927154092383", "21521239 73 17821730541976793584", "21585483 132 18040988510869281874", "21781055 127 10519692369235497414", "22864921 47 18342729711255956214", "23522609 53 18122380988133174717", "23569943 247 18261955124565923411", "24771293 8 10879984766032575664", "25025965 108 18059562634313198031", "2747138 104 16988849345838711528", "3383291 50 17775289378538662703", "3504750 166 18120940495209891672", "406291 66 18409446956233283930", "4169191 19 10087638187408445243", "42767 46 18187641393119536026", "439807 62 18411143562988587591", "444735 82 9439404640105612426", "4756088 132 17478885443358095119", "504579 68 17095798897981280061", "5085150 59 18202284688935993671", "5104073 3 14835833067186972045", "5718773 13 18411136939405121004", "5719381 36 18201432640512926975", "59682541 35 17560793321966258552", "59682541 52 15574709188814614064", "6438161 24 18334854996493381216", "96874 4 18261951843754480874" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56301, 10, -2 }, { 275, 10, -1 }, { 363, 10, -2 }, { 145, 10, -2 }, { 1178, 10, -2 }, { 261, 10, -2 }, { -18, 10, -2 }, { 2746, 10, -2 }, { 11, 10, -2 }, { 9, 10, -2 }, { 91, 10, -2 }, { -249, 10, -2 }, { 28, 10, -2 }, { -283, 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 { 1203994, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 314, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 136, 108, 110, 10, 55, 64, 42, 121, 91, 114, 39, 37, 106, 46, 137, 18, 27, 71, 125, 107, 70, 115, 103, 93, 68, 101, 75, 13, 20, 126, 80, 83, 119, 63, 120, 65, 116, 133, 129, 128, 118, 21, 123, 111, 74, 122, 113, 53, 14, 60, 58, 31, 49, 3, 109, 25, 36, 127, 29, 15, 86, 90, 143, 67, 69, 38, 124, 105, 23, 117, 85, 54, 11, 61, 138, 131, 112, 62, 130, 12, 34, 95, 51, 99, 9, 92, 104, 73, 82, 56, 44, 84, 79, 134, 24, 72, 94, 7, 52, 81, 98, 26, 132, 78, 32, 8, 33, 43, 97, 50, 77, 40, 88, 4, 5, 19, 102, 16, 141, 100, 28, 76, 140, 22, 35, 144, 17, 142, 96, 47, 6, 45, 135, 57, 66, 41, 89, 30, 2, 87, 59, 139 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 -0.34", "10 0.44", "11 0.17", "12 -0.14", "13 0.72", "14 -0.15", "15 0.14", "16 0.2", "17 -0.15", "18 0.3", "19 0.16", "2 -0.34", "20 -0.04", "21 -0.15", "22 0.46", "24 0.08", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 1.16", "33 0.15", "36 0.15", "4 -0.36", "40 0.15", "41 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.02", "50 0.15", "6 -0.57", "7 -0.66", "8 -0.62", "9 -0.41" } }, { 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 { 9, 10, 0 } }, { 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 { "8", "1 23 hydrophobe", "1 4 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 acceptor", "5 5 9 16 20 21 rings", "6 24 25 26 27 28 29 rings", "6 8 11 12 14 17 19 rings" } } }, count { heavy-atom 30, 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 } }