PC-Compounds ::= { { id { id cid 57447350 }, 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 }, 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, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 15, 16 }, aid2 { 7, 10, 14, 14, 7, 11, 6, 7, 8, 17, 9, 18, 19, 20, 21, 22, 14, 23, 24, 11, 12, 13, 15, 25, 16, 26, 16, 27, 28 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 17, 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, 28 }, conformers { { x { { 29, 10, -2 }, { -41396, 10, -4 }, { -29744, 10, -4 }, { 6753, 10, -4 }, { -16333, 10, -4 }, { -24498, 10, -4 }, { -2146, 10, -4 }, { -1626, 10, -3 }, { -26492, 10, -4 }, { 18469, 10, -4 }, { 18631, 10, -4 }, { 29729, 10, -4 }, { 30494, 10, -4 }, { -33192, 10, -4 }, { 41342, 10, -4 }, { 41742, 10, -4 }, { -21481, 10, -4 }, { -19587, 10, -4 }, { -34341, 10, -4 }, { -11457, 10, -4 }, { -10785, 10, -4 }, { -26466, 10, -4 }, { -32765, 10, -4 }, { -16833, 10, -4 }, { 2949, 10, -3 }, { 30917, 10, -4 }, { 5017, 10, -3 }, { 50862, 10, -4 } }, y { { 5482, 10, -4 }, { 7102, 10, -4 }, { 24628, 10, -4 }, { -11991, 10, -4 }, { -12632, 10, -4 }, { -11256, 10, -4 }, { -7357, 10, -4 }, { -27239, 10, -4 }, { 3174, 10, -4 }, { 5058, 10, -4 }, { -497, 10, -3 }, { 13024, 10, -4 }, { -7077, 10, -4 }, { 12504, 10, -4 }, { 10732, 10, -4 }, { 817, 10, -4 }, { -7035, 10, -4 }, { -16864, 10, -4 }, { -15898, 10, -4 }, { -33768, 10, -4 }, { -28294, 10, -4 }, { -30869, 10, -4 }, { 3144, 10, -4 }, { 7448, 10, -4 }, { 20784, 10, -4 }, { -14796, 10, -4 }, { 16788, 10, -4 }, { -823, 10, -4 } }, z { { 13776, 10, -4 }, { 5264, 10, -4 }, { -3625, 10, -4 }, { -4799, 10, -4 }, { 493, 10, -3 }, { -8119, 10, -4 }, { 3664, 10, -4 }, { 9619, 10, -4 }, { -12787, 10, -4 }, { 6379, 10, -4 }, { -3362, 10, -4 }, { 9008, 10, -4 }, { -10719, 10, -4 }, { -2662, 10, -4 }, { 1586, 10, -4 }, { -8154, 10, -4 }, { 12835, 10, -4 }, { -16177, 10, -4 }, { -6682, 10, -4 }, { 2244, 10, -4 }, { 19052, 10, -4 }, { 11229, 10, -4 }, { -21786, 10, -4 }, { -15741, 10, -4 }, { 16597, 10, -4 }, { -18351, 10, -4 }, { 3463, 10, -4 }, { -13827, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036C93B600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 246405, 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 { 35647, 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 { "10498660 4 18263348223448039949", "10608611 8 18270115841780453872", "10646746 165 18408882958286288484", "12173636 292 18334574625196632711", "12491281 212 17967530177170274296", "12500047 106 18335420183956192298", "13464514 151 18269275673036337566", "13764800 53 18186806889563207819", "14123260 362 17967536782809071540", "14251745 187 18272640277296338544", "15219456 202 18272373113334949394", "1741750 31 18261107474057367995", "18186145 218 18272649026144343404", "19049666 15 18411703201037297250", "200 152 16200435754154684344", "20281407 28 9799692622948038580", "20361792 2 13830126221803886043", "20645477 56 18334298685989505223", "20645477 70 17417822725147057014", "20671657 53 14836395939234532563", "21524375 3 18263074423498531687", "22802520 49 18272089422039011049", "22854114 59 13118003300912072524", "22926399 65 18410853244025536700", "23114952 82 18202293480786445348", "23402539 116 18263351659432400047", "23402655 69 17632863027321701256", "23493267 7 18336263526601863530", "23500284 214 18408325484162760753", "23557571 272 18045499974011454194", "23559900 14 18343022177923979562", "25 1 18271807865552932187", "2748010 2 18059581351151795578", "4028521 119 18338786841415990405", "5281201 14 18202006559664531180", "6049 1 18268718392450173354", "6442390 28 18335712615821782379", "81228 2 17897726694045190555", "9882013 296 11819284355591820700" } }, { 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 }, { 762, 10, -2 }, { 206, 10, -2 }, { 123, 10, -2 }, { 193, 10, -2 }, { 26, 10, -2 }, { -4, 10, -2 }, { -303, 10, -2 }, { 15, 10, -1 }, { -196, 10, -2 }, { -33, 10, -2 }, { 4, 10, -2 }, { 8, 10, -2 }, { 97, 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 { 654307, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1823, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 65, 8, 48, 54, 64, 53, 50, 37, 2, 62, 44, 66, 51, 27, 43, 67, 63, 52, 57, 39, 25, 55, 7, 21, 46, 9, 32, 31, 36, 49, 24, 42, 13, 30, 58, 34, 11, 23, 56, 14, 6, 35, 60, 5, 61, 17, 18, 40, 10, 59, 29, 33, 15, 20, 26, 16, 3, 19, 45, 12, 4, 22, 41, 28, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.08", "10 0.04", "11 0.23", "12 -0.15", "13 -0.15", "14 0.91", "15 -0.15", "16 -0.15", "2 -0.9", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.9", "4 -0.57", "5 0.18", "7 0.2", "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 { 4, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 hydrophobe", "3 2 3 14 anion", "5 1 4 7 10 11 rings", "6 10 11 12 13 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }