PC-Compounds ::= { { id { id cid 392274 }, 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 }, element { 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 7, 4, 6, 8, 5, 6, 11, 5, 7, 9, 10, 16, 12, 22, 14, 23, 13, 24, 15, 25, 13, 26, 27, 15, 28, 29, 17, 18, 19, 30, 20, 31, 21, 32, 21, 33, 34 }, order { double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -13829, 10, -4 }, { 8935, 10, -4 }, { 22308, 10, -4 }, { 2046, 10, -4 }, { 10194, 10, -4 }, { 20849, 10, -4 }, { -11159, 10, -4 }, { 4403, 10, -4 }, { 8936, 10, -4 }, { 29866, 10, -4 }, { 32833, 10, -4 }, { 13413, 10, -4 }, { 2589, 10, -3 }, { 1914, 10, -3 }, { 31503, 10, -4 }, { -23266, 10, -4 }, { -21408, 10, -4 }, { -35651, 10, -4 }, { -32669, 10, -4 }, { -46913, 10, -4 }, { -45421, 10, -4 }, { -5368, 10, -4 }, { -202, 10, -4 }, { 39664, 10, -4 }, { 4179, 10, -3 }, { 10781, 10, -4 }, { 32826, 10, -4 }, { 18381, 10, -4 }, { 39403, 10, -4 }, { -11664, 10, -4 }, { -37127, 10, -4 }, { -31513, 10, -4 }, { -56845, 10, -4 }, { -5419, 10, -3 } }, y { { -28, 10, -3 }, { 1108, 10, -3 }, { -6225, 10, -4 }, { -406, 10, -4 }, { -11239, 10, -4 }, { 7637, 10, -4 }, { -451, 10, -4 }, { 25091, 10, -4 }, { -25376, 10, -4 }, { 17642, 10, -4 }, { -14376, 10, -4 }, { 34788, 10, -4 }, { 31057, 10, -4 }, { -33252, 10, -4 }, { -27704, 10, -4 }, { -912, 10, -4 }, { -1132, 10, -4 }, { -1095, 10, -4 }, { -1563, 10, -4 }, { -1525, 10, -4 }, { -176, 10, -3 }, { 27586, 10, -4 }, { -29706, 10, -4 }, { 15159, 10, -4 }, { -9682, 10, -4 }, { 45299, 10, -4 }, { 38836, 10, -4 }, { -44051, 10, -4 }, { -34476, 10, -4 }, { -961, 10, -4 }, { -921, 10, -4 }, { -1739, 10, -4 }, { -1677, 10, -4 }, { -2094, 10, -4 } }, z { { -23845, 10, -4 }, { -2916, 10, -4 }, { 1975, 10, -4 }, { -6173, 10, -4 }, { -3206, 10, -4 }, { 1874, 10, -4 }, { -11631, 10, -4 }, { -4281, 10, -4 }, { -4241, 10, -4 }, { 5952, 10, -4 }, { 6023, 10, -4 }, { -216, 10, -4 }, { 4796, 10, -4 }, { -318, 10, -4 }, { 4985, 10, -4 }, { -2792, 10, -4 }, { 10806, 10, -4 }, { -8708, 10, -4 }, { 19026, 10, -4 }, { -489, 10, -4 }, { 13378, 10, -4 }, { -8227, 10, -4 }, { -8165, 10, -4 }, { 9903, 10, -4 }, { 989, 10, -3 }, { -925, 10, -4 }, { 7936, 10, -4 }, { -1022, 10, -4 }, { 7998, 10, -4 }, { 1556, 10, -3 }, { -19457, 10, -4 }, { 29824, 10, -4 }, { -4881, 10, -4 }, { 19778, 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 "0005FC5200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 703562, 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 { 30639, 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 { "10366900 7 18260278451185713043", "10382601 240 18343027722030569488", "11370993 70 18192993948851256603", "11471102 22 18408038502774303842", "11640471 11 17703231831486502241", "11725454 13 16883239136482007087", "12236239 1 17704069612022826607", "12293681 4 17832132832329597853", "12390115 104 17690570006042604236", "12553582 1 18268703927264571206", "12633257 1 18259980491771327131", "12644460 14 18410293631488259120", "12788726 201 17398665701563468650", "12895836 83 17319040590579589924", "13009979 54 17704066287655277743", "13134695 92 18336264548366028326", "13140716 1 18194105546859706424", "13533116 47 18335434473924134515", "13583140 156 18339646745761262399", "14787075 74 18113625551845741074", "14790565 3 18338241569817640468", "14844126 61 17328837930166555282", "14955137 171 18411987940658683610", "15309172 13 18193274323878677541", "15422964 175 18120655734245329374", "16945 1 18411418414413486838", "17138139 8 17124488626430798735", "1813 80 17986683567090516390", "18785283 64 18261675986404744728", "19049666 15 17969211266404741357", "19591789 44 18120094146312940574", "20157964 124 18411978088340914101", "20645477 70 18262503858462365855", "20739085 24 18409452483792831832", "20832881 197 17971192526386551475", "21041028 32 18267300928894215284", "21427221 339 17845387569529654361", "21524375 3 17914337037285044165", "21731228 192 18048879894293280240", "21756936 100 17625834025410696720", "2255824 54 18341899618636400142", "23419403 2 17969205789988811548", "23558518 356 16897635789469886782", "23559900 14 17530969072793533375", "23845131 108 17977097186947526851", "2748010 2 17980734084166105580", "3091708 16 9287775393955460928", "31174 14 18335137583360219183", "3286 77 18260553290448676355", "350125 39 17832989729939124648", "3729539 64 17972351570893712636", "3797600 57 17487072308105715819", "3886686 26 17046223215676145664", "458136 41 18262527029758258212", "474 4 18270398428995542657", "54173680 148 17474383574548484438", "633830 44 17986406678854041045", "6443956 14 18264489486014426429", "7097593 13 18342465803000921243", "77492 1 17703783747689727447", "81228 2 17400901022088915620", "8272917 22 18412832399716016581", "9937071 3 17607264332025396291", "9981440 41 15977202183272390784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41634, 10, -2 }, { 709, 10, -2 }, { 365, 10, -2 }, { 134, 10, -2 }, { 779, 10, -2 }, { 81, 10, -2 }, { 14, 10, -2 }, { -116, 10, -2 }, { -246, 10, -2 }, { -572, 10, -2 }, { -2, 10, -1 }, { 134, 10, -2 }, { -5, 10, -2 }, { 9, 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 { 936984, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2201, 10, -1 } } } } }, 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 "2010.05.05" }, value ivec { 1, 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 { "34", "1 -0.57", "10 -0.15", "11 -0.18", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.05", "20 -0.15", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.25", "5 -0.2", "6 0.18", "7 0.57", "8 0.24", "9 -0.11" } }, { 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 { 2, 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 acceptor", "1 3 cation", "5 2 3 4 5 6 rings", "6 16 17 18 19 20 21 rings", "6 2 6 8 10 12 13 rings", "6 3 5 9 11 14 15 rings" } } }, count { heavy-atom 21, 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 } } }