PC-Compounds ::= { { id { id cid 69968370 }, 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 { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 15, 9, 5, 8, 21, 9, 11, 25, 6, 9, 18, 7, 19, 20, 8, 10, 12, 15, 24, 13, 22, 23, 16, 26, 14, 27, 28, 17, 29, 30, 16, 31, 32, 33, 34 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 9, bottom 6, below 18, parity counterclockwise, type tetrahedral } }, 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 { { -44349, 10, -4 }, { 13133, 10, -4 }, { -8909, 10, -4 }, { 25374, 10, -4 }, { 2401, 10, -4 }, { -181, 10, -3 }, { -14516, 10, -4 }, { -18013, 10, -4 }, { 14007, 10, -4 }, { -22431, 10, -4 }, { 37992, 10, -4 }, { -29757, 10, -4 }, { 39357, 10, -4 }, { 38765, 10, -4 }, { -34174, 10, -4 }, { -37826, 10, -4 }, { 40754, 10, -4 }, { 5159, 10, -4 }, { 5476, 10, -4 }, { -3952, 10, -4 }, { -8511, 10, -4 }, { 45931, 10, -4 }, { 38906, 10, -4 }, { -19545, 10, -4 }, { 25022, 10, -4 }, { -32691, 10, -4 }, { 31404, 10, -4 }, { 48899, 10, -4 }, { 4652, 10, -3 }, { 29102, 10, -4 }, { -47032, 10, -4 }, { 50494, 10, -4 }, { 40303, 10, -4 }, { 32973, 10, -4 } }, y { { -26052, 10, -4 }, { 17674, 10, -4 }, { 20673, 10, -4 }, { 9321, 10, -4 }, { 15221, 10, -4 }, { 1293, 10, -4 }, { -1144, 10, -4 }, { 10357, 10, -4 }, { 14226, 10, -4 }, { -12492, 10, -4 }, { 7609, 10, -4 }, { 10825, 10, -4 }, { -6201, 10, -4 }, { -17481, 10, -4 }, { -12168, 10, -4 }, { -582, 10, -4 }, { -31079, 10, -4 }, { 21882, 10, -4 }, { -6628, 10, -4 }, { 1755, 10, -4 }, { 28931, 10, -4 }, { 9266, 10, -4 }, { 15307, 10, -4 }, { -21318, 10, -4 }, { 6913, 10, -4 }, { 19786, 10, -4 }, { -766, 10, -3 }, { -6671, 10, -4 }, { -15972, 10, -4 }, { -17432, 10, -4 }, { -326, 10, -4 }, { -31669, 10, -4 }, { -38996, 10, -4 }, { -33034, 10, -4 } }, z { { 1789, 10, -4 }, { 12386, 10, -4 }, { -1394, 10, -4 }, { -5568, 10, -4 }, { -8781, 10, -4 }, { -14047, 10, -4 }, { -6523, 10, -4 }, { 584, 10, -4 }, { 63, 10, -3 }, { -632, 10, -3 }, { 1266, 10, -4 }, { 7885, 10, -4 }, { 759, 10, -3 }, { -2737, 10, -4 }, { 1216, 10, -4 }, { 8249, 10, -4 }, { 3776, 10, -4 }, { -1704, 10, -3 }, { -12101, 10, -4 }, { -2478, 10, -3 }, { 44, 10, -2 }, { -6093, 10, -4 }, { 9007, 10, -4 }, { -11938, 10, -4 }, { -15432, 10, -4 }, { 13255, 10, -4 }, { 15005, 10, -4 }, { 12974, 10, -4 }, { -10336, 10, -4 }, { -7898, 10, -4 }, { 14035, 10, -4 }, { 8738, 10, -4 }, { -3768, 10, -4 }, { 11224, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042BA1F200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 387439, 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 { 3561, 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 { "11796584 16 17315623261353940331", "12006461 19 18335702758106511506", "12107183 9 18124605180017361857", "12251169 10 17846220024233152693", "12596599 1 18128830650548064058", "12596602 18 17417538032928702802", "12633257 1 18059024877661020579", "12670546 177 12468654827660538440", "12824470 246 18411982451157210000", "12839892 36 17131275787218331391", "12892183 10 18131066073608848872", "13255334 9 18409170987230508354", "13533116 47 18341331214475861795", "13583140 156 17988628744382295641", "14251705 54 18339357462307732502", "14251731 5 18410012092230067690", "14420673 8 17982742874414503758", "15239191 94 18334575728908139058", "15375462 189 18202278126420727960", "17804303 29 18272941539213638541", "17959699 21 9079123249705928967", "1813 80 17603311440042329636", "19422 9 18408327704508281076", "20281475 54 18409169913430246436", "20291156 8 18336826365054894362", "20645477 70 17968650661070648223", "20671657 53 16225761943306323564", "20871999 31 11747211420548013697", "212916 134 15769495331190312279", "21354914 76 18409449206468657482", "21673915 165 18410572933196219810", "22079108 93 12751245843660931495", "22445834 79 18270679882391785340", "2255824 54 18118971531914336860", "22620623 9 16878208776142742047", "23503958 8 18412828005806100859", "23559900 14 18337665429338729416", "3472631 163 8790621294614823163", "4072396 5 17774453788740957647", "5104073 3 18273217495083248643", "56616090 13 10663836169354830487", "6786 2 10575258189401952596", "7097593 13 18272647991226166604" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33589, 10, -2 }, { 899, 10, -2 }, { 286, 10, -2 }, { 104, 10, -2 }, { 305, 10, -2 }, { 184, 10, -2 }, { 6, 10, -2 }, { 729, 10, -2 }, { -206, 10, -2 }, { 97, 10, -2 }, { -27, 10, -2 }, { -6, 10, -2 }, { -18, 10, -2 }, { -3, 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 { 691061, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1953, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 27, 17, 15, 21, 23, 8, 22, 7, 25, 24, 16, 19, 13, 6, 2, 11, 3, 14, 9, 12, 10, 26, 28, 18, 4, 5, 20 } } } } }, 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 -0.18", "10 -0.15", "11 0.3", "12 -0.15", "15 0.18", "16 -0.15", "2 -0.57", "21 0.4", "24 0.15", "25 0.37", "26 0.15", "3 -0.87", "31 0.15", "4 -0.73", "5 0.43", "6 0.14", "7 -0.14", "8 0.1", "9 0.57" } }, { 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 { 56, 10, -1 } }, { 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 { "7", "1 17 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 3 5 6 7 8 rings", "6 7 8 10 12 15 16 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }