PC-Compounds ::= { { id { id cid 82313 }, 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 }, element { o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 11, 12, 8, 24, 10, 25, 12, 26, 13, 27, 14, 9, 14, 23, 9, 10, 16, 12, 17, 11, 18, 13, 19, 20, 21, 22, 15, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 10, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 12, bottom 8, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 8, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 9, bottom 4, below 20, 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 }, conformers { { x { { -12324, 10, -4 }, { 5309, 10, -4 }, { -22631, 10, -4 }, { 446, 10, -4 }, { -39209, 10, -4 }, { 32262, 10, -4 }, { 21141, 10, -4 }, { -513, 10, -4 }, { 7789, 10, -4 }, { -14904, 10, -4 }, { -20838, 10, -4 }, { 773, 10, -4 }, { -3449, 10, -3 }, { 32254, 10, -4 }, { 44937, 10, -4 }, { -38, 10, -3 }, { 8736, 10, -4 }, { -15127, 10, -4 }, { -22145, 10, -4 }, { 6282, 10, -4 }, { -33846, 10, -4 }, { -41762, 10, -4 }, { 22281, 10, -4 }, { 5282, 10, -4 }, { -18488, 10, -4 }, { 294, 10, -4 }, { -32656, 10, -4 }, { 53194, 10, -4 }, { 47248, 10, -4 }, { 43781, 10, -4 } }, y { { -12397, 10, -4 }, { 24918, 10, -4 }, { 22201, 10, -4 }, { -13715, 10, -4 }, { -16849, 10, -4 }, { -8837, 10, -4 }, { 1529, 10, -4 }, { 13098, 10, -4 }, { 1015, 10, -4 }, { 11852, 10, -4 }, { -1878, 10, -4 }, { -12085, 10, -4 }, { -3967, 10, -4 }, { -3468, 10, -4 }, { -1417, 10, -4 }, { 1447, 10, -3 }, { 1368, 10, -4 }, { 13468, 10, -4 }, { -2964, 10, -4 }, { -20629, 10, -4 }, { -3486, 10, -4 }, { 3449, 10, -4 }, { 5299, 10, -4 }, { 24059, 10, -4 }, { 30681, 10, -4 }, { -5027, 10, -4 }, { -23328, 10, -4 }, { -6648, 10, -4 }, { 9259, 10, -4 }, { -5386, 10, -4 } }, z { { -3675, 10, -4 }, { -2797, 10, -4 }, { 3663, 10, -4 }, { 16214, 10, -4 }, { -2006, 10, -4 }, { -13803, 10, -4 }, { 3828, 10, -4 }, { 2735, 10, -4 }, { -1672, 10, -4 }, { -2369, 10, -4 }, { 1, 10, -1 }, { 2048, 10, -4 }, { -5497, 10, -4 }, { -2756, 10, -4 }, { 5087, 10, -4 }, { 13605, 10, -4 }, { -12614, 10, -4 }, { -13222, 10, -4 }, { 11847, 10, -4 }, { -2014, 10, -4 }, { -16418, 10, -4 }, { -2065, 10, -4 }, { 13195, 10, -4 }, { -12483, 10, -4 }, { 1316, 10, -4 }, { 20514, 10, -4 }, { -5112, 10, -4 }, { 185, 10, -4 }, { 5591, 10, -4 }, { 15214, 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 "0001418900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 301271, 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 { 60953, 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 { "10353120 184 18335416893820936871", "11132069 177 18339362959406766472", "11206711 2 18261105253880932165", "11680986 33 17973727166433338760", "12032990 46 18412266172470634815", "12423570 1 11332211863007195369", "13380535 21 18125729976243884427", "14115302 16 17458627864953986634", "14614273 12 17969776389252730157", "14911166 2 18334566971575486671", "14993402 34 17240206538463885766", "15219456 202 17846499175985659390", "15775835 57 18191025603920345656", "16945 1 18409453600151564611", "187816 3 18113616802632887978", "20510252 161 18202282476747878048", "20645477 70 18195233654459308815", "20871998 184 18131631162302872965", "20871999 31 18337402569034726972", "21501502 16 18194399983335955882", "22802520 49 17915185607000781894", "23402539 116 18340475729614377318", "23532345 42 18339630235516866032", "23557571 272 18201726141592484628", "23559900 14 18199748034617842910", "2748010 2 18338502140702705181", "3250762 1 17394175759990297114", "43471831 8 18261951830373914698", "449060 23 18343299271279505703", "6333449 129 18270959051182119428", "7364860 26 18055351598434080720", "81228 2 18337403634313417992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2685, 10, -1 }, { 643, 10, -2 }, { 194, 10, -2 }, { 91, 10, -2 }, { 319, 10, -2 }, { 1, 10, 0 }, { 7, 10, -2 }, { -203, 10, -2 }, { -76, 10, -2 }, { -125, 10, -2 }, { 9, 10, -2 }, { 37, 10, -2 }, { -28, 10, -2 }, { -2, 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 { 535161, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1558, 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 "2012.02.08" }, value ivec { 1, 13, 3, 12, 9, 4, 6, 11, 7, 2, 8, 10, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.68", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "27 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.28", "9 0.3" } }, { 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 { 42, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }