PC-Compounds ::= { { id { id cid 15106178 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16 }, aid2 { 11, 37, 13, 38, 4, 6, 7, 8, 5, 17, 18, 9, 19, 20, 11, 12, 21, 22, 23, 24, 25, 26, 10, 27, 28, 15, 29, 30, 14, 13, 31, 16, 16, 32, 33, 34, 35, 36 }, order { single, single, single, single, 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, double, single, single, double, 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 }, conformers { { x { { -5506, 10, -4 }, { -32523, 10, -4 }, { -1375, 10, -4 }, { 13221, 10, -4 }, { 19662, 10, -4 }, { -10743, 10, -4 }, { -6485, 10, -4 }, { -1091, 10, -4 }, { 33719, 10, -4 }, { 40359, 10, -4 }, { -12129, 10, -4 }, { -17312, 10, -4 }, { -25832, 10, -4 }, { -20651, 10, -4 }, { 54188, 10, -4 }, { -27502, 10, -4 }, { 19499, 10, -4 }, { 13899, 10, -4 }, { 13558, 10, -4 }, { 20303, 10, -4 }, { -5336, 10, -4 }, { -17086, 10, -4 }, { -94, 10, -3 }, { 2372, 10, -4 }, { -10944, 10, -4 }, { 5757, 10, -4 }, { 39896, 10, -4 }, { 3313, 10, -3 }, { 41203, 10, -4 }, { 34145, 10, -4 }, { -16333, 10, -4 }, { -22044, 10, -4 }, { 58754, 10, -4 }, { 53648, 10, -4 }, { 6076, 10, -3 }, { -34126, 10, -4 }, { -7889, 10, -4 }, { -30207, 10, -4 } }, y { { 885, 10, -3 }, { -20112, 10, -4 }, { 15808, 10, -4 }, { 13422, 10, -4 }, { 284, 10, -4 }, { 4423, 10, -4 }, { 29036, 10, -4 }, { 1807, 10, -3 }, { -1334, 10, -4 }, { -14182, 10, -4 }, { 1772, 10, -4 }, { -2587, 10, -4 }, { -12938, 10, -4 }, { -858, 10, -3 }, { -15996, 10, -4 }, { -15935, 10, -4 }, { 21724, 10, -4 }, { 13954, 10, -4 }, { -8281, 10, -4 }, { 93, 10, -4 }, { 29608, 10, -4 }, { 30659, 10, -4 }, { 376, 10, -2 }, { 9279, 10, -4 }, { 2093, 10, -3 }, { 26249, 10, -4 }, { 7287, 10, -4 }, { -1478, 10, -4 }, { -13968, 10, -4 }, { -22829, 10, -4 }, { -621, 10, -4 }, { -11025, 10, -4 }, { -25236, 10, -4 }, { -1659, 10, -3 }, { -7659, 10, -4 }, { -23987, 10, -4 }, { 5351, 10, -4 }, { -16713, 10, -4 } }, z { { 22614, 10, -4 }, { -15736, 10, -4 }, { -4781, 10, -4 }, { 23, 10, -3 }, { -4443, 10, -4 }, { -347, 10, -4 }, { 147, 10, -3 }, { -2009, 10, -3 }, { 1414, 10, -4 }, { -3536, 10, -4 }, { 1304, 10, -3 }, { -10152, 10, -4 }, { -6302, 10, -4 }, { 16888, 10, -4 }, { 2514, 10, -4 }, { 7217, 10, -4 }, { -3317, 10, -4 }, { 11141, 10, -4 }, { -138, 10, -3 }, { -15375, 10, -4 }, { 12321, 10, -4 }, { -829, 10, -4 }, { -2569, 10, -4 }, { -25624, 10, -4 }, { -23971, 10, -4 }, { -22663, 10, -4 }, { -1382, 10, -4 }, { 12366, 10, -4 }, { -14463, 10, -4 }, { -929, 10, -4 }, { -2075, 10, -3 }, { 27385, 10, -4 }, { -1169, 10, -4 }, { 13432, 10, -4 }, { -155, 10, -4 }, { 10276, 10, -4 }, { 3137, 10, -3 }, { -24548, 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 "00E6808200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 436349, 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 { 30448, 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 { "10610426 29 18059283383236852525", "11127187 94 17022906765278998906", "11578080 2 17916288589026144937", "12363563 72 18260550039269222518", "12633257 1 16988576696750886338", "13024252 1 15937270901210086265", "14123260 362 9943515302872546322", "14817 1 14241050383255803697", "15534591 1 11025794297200211436", "16945 1 17059239014822767617", "17780758 139 17487898900785536290", "18915476 22 17463704434245152533", "200 152 18260546723549175750", "20361792 2 18335712683828706140", "20671657 53 18338233881097238839", "20711985 344 17896023386829064509", "21650355 55 17132116852961421043", "22713019 5 17531512209857193997", "22802520 49 16372701897276575505", "2306618 200 18058726893098867418", "23114952 82 16590291945182682308", "23419403 2 17273102856994154289", "23526113 38 17750786843011241101", "23559900 14 16517068813808338272", "23728640 28 18047191852092447024", "25 1 8502385433620653270", "27216 239 12319445593818738966", "2748010 2 15433401260125033341", "81228 2 18113611249140382756", "85463 6 18343864407529860738", "90316 7 16988298528708784473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31753, 10, -2 }, { 676, 10, -2 }, { 251, 10, -2 }, { 167, 10, -2 }, { 1183, 10, -2 }, { 116, 10, -2 }, { 22, 10, -2 }, { -668, 10, -2 }, { -65, 10, -2 }, { -71, 10, -2 }, { -4, 10, -1 }, { -138, 10, -2 }, { 2, 10, -2 }, { -32, 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 { 642055, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 187, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 26, 8, 43, 46, 11, 48, 19, 45, 33, 12, 15, 47, 21, 27, 31, 32, 20, 9, 41, 34, 16, 40, 22, 50, 3, 6, 4, 38, 39, 30, 13, 25, 44, 24, 36, 23, 29, 14, 49, 28, 37, 17, 42, 7, 5, 10, 18, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.53", "11 0.08", "12 -0.15", "13 0.08", "14 -0.15", "16 -0.15", "2 -0.53", "3 0.14", "31 0.15", "32 0.15", "36 0.15", "37 0.45", "38 0.45", "6 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { 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 { "6", "1 1 donor", "1 15 hydrophobe", "1 2 donor", "3 3 7 8 hydrophobe", "5 3 4 5 9 10 hydrophobe", "6 6 11 12 13 14 16 rings" } } }, count { heavy-atom 16, 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 7 } } }