PC-Compounds ::= { { id { id cid 54682633 }, 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 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 8, 8, 8, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14 }, aid2 { 7, 25, 9, 6, 9, 17, 7, 8, 9, 6, 7, 10, 11, 12, 15, 16, 13, 18, 14, 19, 20, 21, 22, 14, 23, 24 }, order { single, single, double, single, single, single, double, single, single, single, single, double, double, 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 }, conformers { { x { { -5891, 10, -4 }, { -22991, 10, -4 }, { -48, 10, -3 }, { -15531, 10, -4 }, { 8804, 10, -4 }, { 1063, 10, -3 }, { -4999, 10, -4 }, { -29925, 10, -4 }, { -13462, 10, -4 }, { 20237, 10, -4 }, { 23392, 10, -4 }, { -37382, 10, -4 }, { 33012, 10, -4 }, { 34587, 10, -4 }, { -34846, 10, -4 }, { -30849, 10, -4 }, { 1194, 10, -4 }, { 19401, 10, -4 }, { 24698, 10, -4 }, { -32862, 10, -4 }, { -47768, 10, -4 }, { -37576, 10, -4 }, { 41736, 10, -4 }, { 44517, 10, -4 }, { -15214, 10, -4 } }, y { { -24523, 10, -4 }, { 2018, 10, -3 }, { 16803, 10, -4 }, { -2421, 10, -4 }, { -563, 10, -3 }, { 8253, 10, -4 }, { -10769, 10, -4 }, { -6591, 10, -4 }, { 12422, 10, -4 }, { -13765, 10, -4 }, { 13878, 10, -4 }, { -5281, 10, -4 }, { -8177, 10, -4 }, { 5621, 10, -4 }, { -475, 10, -4 }, { -16871, 10, -4 }, { 26814, 10, -4 }, { -24587, 10, -4 }, { 24652, 10, -4 }, { -11554, 10, -4 }, { -8517, 10, -4 }, { 5025, 10, -4 }, { -14649, 10, -4 }, { 9928, 10, -4 }, { -2718, 10, -3 } }, z { { -1781, 10, -4 }, { -2275, 10, -4 }, { -255, 10, -4 }, { -2216, 10, -4 }, { -413, 10, -4 }, { 321, 10, -4 }, { -1515, 10, -4 }, { -3618, 10, -4 }, { -1631, 10, -4 }, { -239, 10, -4 }, { 1465, 10, -4 }, { 9495, 10, -4 }, { 882, 10, -4 }, { 1778, 10, -4 }, { -11285, 10, -4 }, { -7263, 10, -4 }, { 242, 10, -4 }, { -902, 10, -4 }, { 2059, 10, -4 }, { 17257, 10, -4 }, { 8239, 10, -4 }, { 1317, 10, -3 }, { 1061, 10, -4 }, { 265, 10, -3 }, { -1556, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342640900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 325174, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3047, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10219947 1 18411704309191282179", "10608611 8 18411411800338385344", "10967382 1 18339077202384273196", "11132069 177 18272081733957984363", "11471102 20 18411132558575415503", "11471102 22 18335717047615764387", "12032990 46 18409453578587089774", "12382932 28 18268147745751944170", "12932764 1 17775556559494381196", "13140716 1 17978226389562783872", "13221675 6 18411136973928552094", "13380535 76 18121209888411287461", "14144814 61 18410853257036785906", "14325111 11 18410853226977542828", "15219456 202 18341049618696286660", "15309172 13 18341899601578123091", "15775835 57 18201161043490737976", "16945 1 18338510962464875628", "17844478 74 18259990383307563521", "193761 8 17834957473242310983", "200 152 18059561495655194797", "20510252 161 18272651233768440792", "20588541 1 18340771554002814670", "20645477 70 18340196410896008655", "21267235 1 18410018732238736938", "21501502 16 18410572842948782188", "2334 1 18410853231124726148", "23402539 116 18341880922464490847", "23463225 33 18408885122606816876", "23552423 10 18333730195871163484", "23559900 14 18199467655053348462", "2748010 2 18338511928711256588", "5104073 3 18338231570921857312", "528886 8 18267294344440377200", "7364860 26 18270400615693292668" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27139, 10, -2 }, { 558, 10, -2 }, { 201, 10, -2 }, { 69, 10, -2 }, { 44, 10, -2 }, { 2, 10, -2 }, { -6, 10, -2 }, { -26, 10, -2 }, { -88, 10, -2 }, { 19, 10, -2 }, { 13, 10, -2 }, { 27, 10, -2 }, { -4, 10, -2 }, { 17, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 585639, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1485, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, 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 { "19", "1 -0.53", "10 -0.15", "11 -0.15", "13 -0.15", "14 -0.15", "17 0.37", "18 0.15", "19 0.15", "2 -0.57", "23 0.15", "24 0.15", "25 0.45", "3 -0.55", "4 -0.12", "5 0.03", "6 0.12", "7 0.05", "8 0.14", "9 0.62" } }, { 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 { 1, 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 12 hydrophobe", "1 2 acceptor", "1 3 donor", "6 3 4 5 6 7 9 rings", "6 5 6 10 11 13 14 rings" } } }, count { heavy-atom 14, 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 15 } } }