PC-Compounds ::= { { id { id cid 60791402 }, 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 }, element { s, o, o, n, c, 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, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16 }, aid2 { 8, 11, 9, 21, 9, 8, 10, 6, 7, 8, 17, 7, 9, 18, 19, 20, 11, 12, 13, 14, 22, 15, 23, 15, 16, 24, 25, 26, 27 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 17, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 9, below 18, parity any, 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 }, conformers { { x { { 822, 10, -4 }, { 43683, 10, -4 }, { 53915, 10, -4 }, { -3886, 10, -4 }, { 20431, 10, -4 }, { 30291, 10, -4 }, { 26293, 10, -4 }, { 5667, 10, -4 }, { 43835, 10, -4 }, { -16148, 10, -4 }, { -15606, 10, -4 }, { -28732, 10, -4 }, { -2718, 10, -3 }, { -40296, 10, -4 }, { -39505, 10, -4 }, { -53583, 10, -4 }, { 23757, 10, -4 }, { 26631, 10, -4 }, { 33395, 10, -4 }, { 20075, 10, -4 }, { 52735, 10, -4 }, { -29326, 10, -4 }, { -26638, 10, -4 }, { -48516, 10, -4 }, { -55954, 10, -4 }, { -53675, 10, -4 }, { -61514, 10, -4 } }, y { { -1459, 10, -3 }, { -13193, 10, -4 }, { 3184, 10, -4 }, { 10516, 10, -4 }, { 5305, 10, -4 }, { 1853, 10, -4 }, { 16146, 10, -4 }, { 1528, 10, -4 }, { -2458, 10, -4 }, { 4396, 10, -4 }, { -9406, 10, -4 }, { 10793, 10, -4 }, { -17007, 10, -4 }, { 3288, 10, -4 }, { -10431, 10, -4 }, { 10077, 10, -4 }, { 496, 10, -3 }, { -2647, 10, -4 }, { 22896, 10, -4 }, { 20833, 10, -4 }, { -16011, 10, -4 }, { 2152, 10, -3 }, { -27721, 10, -4 }, { -16244, 10, -4 }, { 13409, 10, -4 }, { 18773, 10, -4 }, { 3344, 10, -4 } }, z { { -345, 10, -4 }, { -6743, 10, -4 }, { 5497, 10, -4 }, { -3924, 10, -4 }, { -5416, 10, -4 }, { 5357, 10, -4 }, { 3146, 10, -4 }, { -3396, 10, -4 }, { 1522, 10, -4 }, { -1764, 10, -4 }, { 401, 10, -4 }, { -1583, 10, -4 }, { 2734, 10, -4 }, { 734, 10, -4 }, { 2862, 10, -4 }, { 92, 10, -3 }, { -15737, 10, -4 }, { 14534, 10, -4 }, { -1488, 10, -4 }, { 10685, 10, -4 }, { -926, 10, -3 }, { -323, 10, -3 }, { 4408, 10, -4 }, { 4682, 10, -4 }, { 11073, 10, -4 }, { -574, 10, -3 }, { -2508, 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 "039F9A6A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 287319, 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 { 30572, 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 { "11132069 177 18408885152782305741", "11401426 45 18342454846475902655", "12119455 92 17489868237030277551", "12236239 1 17385725802656244316", "12251169 10 18334293171251640100", "124424 183 18131632304969921233", "128620 24 9655578517230289200", "13214271 11 18413106182538221167", "13380535 76 18410294701225616759", "13533116 47 16773800243102225134", "13675066 3 18341893030151306322", "14004511 7 18411139142939634761", "14123238 8 11815896760097772801", "14866123 147 17120026357289346098", "15042514 8 18263369251919176747", "15196674 1 18337391642505939689", "15531645 54 18340488872055767983", "15536298 74 18341050722635192222", "17804303 29 18408606984677341909", "17834072 33 18187651357622581724", "1813 80 16805327665107367694", "18186145 218 17531238508602321197", "19141452 34 18412262852329078855", "200 152 17561078112172437855", "20279233 1 17846224366529173359", "20645477 70 17489028150471022926", "21065198 57 18341049708917058128", "21267235 1 18334866047433859595", "21279426 13 18123188996007905348", "2215653 11 18272654502401849638", "23402539 116 18201431489461080573", "23559900 14 18341893026109812976", "26918003 58 18272650151594554264", "3004659 81 18188496775181035702", "335352 9 18409167692995406237", "351380 180 18130785663784040329", "3545911 37 18411982442409013027", "42 15 18334857229596579168", "4214541 1 18409729581843991657", "5104073 3 18336266850600621937", "542803 24 17022905652797806845", "59755656 215 18264490594158414527", "633830 44 17822290231601540023", "6430166 295 18409166606162899653", "69090 78 18201997750438810607", "7364860 26 18268148652180460695", "77779 3 18409168852483601416", "9709674 26 18338521944744237422" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3164, 10, -1 }, { 107, 10, -1 }, { 158, 10, -2 }, { 72, 10, -2 }, { 368, 10, -2 }, { 26, 10, -2 }, { 0, 10, 0 }, { -92, 10, -2 }, { -114, 10, -2 }, { -54, 10, -2 }, { -2, 10, -2 }, { 22, 10, -2 }, { 1, 10, -2 }, { 43, 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 { 672904, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1788, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 12, 20, 2, 7, 18, 10, 13, 11, 8, 19, 4, 1, 5, 17, 6, 9, 16, 14, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.08", "10 0.23", "11 0.04", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 0.14", "17 0.1", "18 0.1", "19 0.1", "2 -0.65", "20 0.1", "21 0.5", "22 0.15", "23 0.15", "24 0.15", "3 -0.57", "4 -0.57", "5 -0.01", "6 -0.1", "7 -0.2", "8 0.29", "9 0.72" } }, { 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 { 26, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 9 anion", "5 1 4 8 10 11 rings", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }