PC-Compounds ::= { { id { id cid 60192919 }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, element { br, o, o, n, n, n, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 20, 14, 36, 17, 7, 10, 28, 12, 15, 17, 23, 37, 8, 11, 25, 9, 12, 10, 13, 26, 27, 14, 29, 30, 16, 15, 31, 32, 33, 17, 18, 19, 20, 34, 21, 35, 22, 22, 38, 39, 24, 40, 41, 42, 43, 44 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 11, bottom 8, below 25, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -37272, 10, -4 }, { -35224, 10, -4 }, { 44399, 10, -4 }, { -15868, 10, -4 }, { 12043, 10, -4 }, { 37316, 10, -4 }, { -18075, 10, -4 }, { -4676, 10, -4 }, { 5118, 10, -4 }, { -1237, 10, -4 }, { -28831, 10, -4 }, { -891, 10, -4 }, { 18449, 10, -4 }, { -24723, 10, -4 }, { 21332, 10, -4 }, { -10172, 10, -4 }, { 35105, 10, -4 }, { -17865, 10, -4 }, { -11449, 10, -4 }, { -26835, 10, -4 }, { -20416, 10, -4 }, { -28112, 10, -4 }, { 50436, 10, -4 }, { 57449, 10, -4 }, { -21414, 10, -4 }, { 1095, 10, -4 }, { 2054, 10, -4 }, { -20875, 10, -4 }, { -38204, 10, -4 }, { -31397, 10, -4 }, { 26062, 10, -4 }, { -23022, 10, -4 }, { -15736, 10, -4 }, { -1683, 10, -3 }, { -5567, 10, -4 }, { -32349, 10, -4 }, { 29318, 10, -4 }, { -21418, 10, -4 }, { -35057, 10, -4 }, { 49132, 10, -4 }, { 56361, 10, -4 }, { 67254, 10, -4 }, { 51585, 10, -4 }, { 58934, 10, -4 } }, y { { 3191, 10, -3 }, { -19494, 10, -4 }, { -10273, 10, -4 }, { -3278, 10, -3 }, { 364, 10, -3 }, { 11082, 10, -4 }, { -18081, 10, -4 }, { -12329, 10, -4 }, { -22003, 10, -4 }, { -3474, 10, -3 }, { -15917, 10, -4 }, { 321, 10, -4 }, { -1911, 10, -3 }, { -21712, 10, -4 }, { -6131, 10, -4 }, { 11239, 10, -4 }, { -2166, 10, -4 }, { 15528, 10, -4 }, { 17517, 10, -4 }, { 26094, 10, -4 }, { 28085, 10, -4 }, { 32372, 10, -4 }, { 1659, 10, -3 }, { 2036, 10, -3 }, { -14189, 10, -4 }, { -36636, 10, -4 }, { -432, 10, -2 }, { -36397, 10, -4 }, { -20671, 10, -4 }, { -5352, 10, -4 }, { -26674, 10, -4 }, { -32508, 10, -4 }, { -16893, 10, -4 }, { 10743, 10, -4 }, { 14284, 10, -4 }, { -23235, 10, -4 }, { 1726, 10, -3 }, { 32965, 10, -4 }, { 40616, 10, -4 }, { 25402, 10, -4 }, { 9198, 10, -4 }, { 24728, 10, -4 }, { 27687, 10, -4 }, { 11629, 10, -4 } }, z { { -23254, 10, -4 }, { 25276, 10, -4 }, { 93, 10, -4 }, { -9341, 10, -4 }, { 1203, 10, -4 }, { 5703, 10, -4 }, { -804, 10, -3 }, { -4828, 10, -4 }, { -6626, 10, -4 }, { -1103, 10, -3 }, { 2541, 10, -4 }, { -99, 10, -3 }, { -4604, 10, -4 }, { 15965, 10, -4 }, { -657, 10, -4 }, { 636, 10, -4 }, { 1742, 10, -4 }, { -10181, 10, -4 }, { 13027, 10, -4 }, { -8608, 10, -4 }, { 146, 10, -2 }, { 3784, 10, -4 }, { 8237, 10, -4 }, { -4648, 10, -4 }, { -17735, 10, -4 }, { -21563, 10, -4 }, { -4928, 10, -4 }, { -17446, 10, -4 }, { -666, 10, -4 }, { 3745, 10, -4 }, { -6072, 10, -4 }, { 15478, 10, -4 }, { 19923, 10, -4 }, { -199, 10, -2 }, { 21584, 10, -4 }, { 33779, 10, -4 }, { 6754, 10, -4 }, { 24251, 10, -4 }, { 5182, 10, -4 }, { 14594, 10, -4 }, { 13727, 10, -4 }, { -2517, 10, -4 }, { -10294, 10, -4 }, { -11084, 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 "0396789700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 577998, 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 { 559, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10670039 82 18264783219725222964", "11135609 187 18268976619097062541", "11582403 64 17388519533006826733", "11725454 13 17243570880794230549", "12173636 292 18343860000861753828", "12390115 104 18201454574947492560", "12403814 3 18341333413066406034", "12422481 6 18192177986759040441", "12788726 201 18192695951219962162", "13140716 1 17835244824087931458", "13583140 156 17749956531565216256", "13965767 371 17840910379894220395", "14142880 1 18187351151924260884", "14787075 74 18271228440606357613", "14840074 17 17977684304623893872", "14955137 171 17618809266852735074", "15324884 4 17391658587533720157", "20510252 161 18272085037051559626", "20600515 1 17555198073836245430", "21033648 144 18263078825861297812", "21049683 271 17471848577001371783", "21756936 100 16916804950251141776", "22182313 1 18127708049228832886", "2255824 54 17552354376000152510", "22907989 373 18341600573022594812", "23419403 2 16556183961166538267", "23558518 356 18408323307026252886", "23559900 14 18059006165469959838", "238 59 17763455124345281981", "2748010 2 18198074585566388342", "283562 15 18338792428804562154", "3380486 145 18268717284871298435", "350125 39 18342189829888061078", "352729 6 18199467671393895288", "376196 1 17975399240441559965", "394222 165 17613409187934877705", "4409770 3 18338782524767863207", "460360 51 18340775845456112006", "474 4 17983571901533081128", "5104073 3 18335695036778745904", "633830 44 17700979829498481717", "81228 2 18044404676464046515", "9981440 41 18199165326833775994" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47317, 10, -2 }, { 828, 10, -2 }, { 482, 10, -2 }, { 166, 10, -2 }, { 1235, 10, -2 }, { 93, 10, -2 }, { -34, 10, -2 }, { -803, 10, -2 }, { 16, 10, -2 }, { -359, 10, -2 }, { 75, 10, -2 }, { -228, 10, -2 }, { -17, 10, -2 }, { 204, 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 { 1003565, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2699, 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, 23, 16, 17, 19, 12, 20, 2, 7, 22, 10, 13, 14, 18, 5, 11, 21, 9, 24, 6, 4, 3, 15, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.11", "10 0.41", "12 0.31", "13 -0.15", "14 0.28", "15 0.4", "17 0.54", "18 -0.15", "19 -0.15", "2 -0.68", "20 0.11", "21 -0.15", "22 -0.15", "23 0.3", "28 0.36", "3 -0.57", "31 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.37", "38 0.15", "39 0.15", "4 -0.9", "5 -0.62", "6 -0.73", "7 0.41", "8 -0.14", "9 -0.14" } }, { 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 { 66, 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 { "11", "1 1 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "1 6 donor", "5 4 7 8 9 10 rings", "6 16 18 19 20 21 22 rings", "6 5 8 9 12 13 15 rings" } } }, count { heavy-atom 24, 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 } } }