PC-Compounds ::= { { id { id cid 51605 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 6, 8, 9, 14, 15, 18, 15, 7, 15, 31, 7, 23, 24, 25, 26, 10, 11, 12, 13, 12, 27, 13, 28, 29, 30, 16, 17, 19, 32, 20, 33, 22, 34, 35, 21, 36, 21, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 17565, 10, -4 }, { -33758, 10, -4 }, { 46617, 10, -4 }, { 41774, 10, -4 }, { 41475, 10, -4 }, { 2272, 10, -3 }, { 37788, 10, -4 }, { 4806, 10, -4 }, { -21082, 10, -4 }, { 1235, 10, -4 }, { -4437, 10, -4 }, { -11752, 10, -4 }, { -17424, 10, -4 }, { -39381, 10, -4 }, { 43153, 10, -4 }, { -31855, 10, -4 }, { -52383, 10, -4 }, { 48695, 10, -4 }, { -37523, 10, -4 }, { -5805, 10, -3 }, { -50619, 10, -4 }, { 52437, 10, -4 }, { 20313, 10, -4 }, { 18552, 10, -4 }, { 42356, 10, -4 }, { 41985, 10, -4 }, { 8473, 10, -4 }, { -2095, 10, -4 }, { -14544, 10, -4 }, { -24566, 10, -4 }, { 42827, 10, -4 }, { -21724, 10, -4 }, { -58176, 10, -4 }, { 39485, 10, -4 }, { 56775, 10, -4 }, { -31758, 10, -4 }, { -68248, 10, -4 }, { -55037, 10, -4 }, { 54101, 10, -4 }, { 44529, 10, -4 }, { 61531, 10, -4 } }, y { { -23224, 10, -4 }, { -7335, 10, -4 }, { 12802, 10, -4 }, { 10899, 10, -4 }, { -7457, 10, -4 }, { -19055, 10, -4 }, { -17521, 10, -4 }, { -1927, 10, -3 }, { -11246, 10, -4 }, { -17219, 10, -4 }, { -17351, 10, -4 }, { -13193, 10, -4 }, { -13325, 10, -4 }, { 2767, 10, -4 }, { 5881, 10, -4 }, { 14001, 10, -4 }, { 1361, 10, -4 }, { 26867, 10, -4 }, { 24179, 10, -4 }, { 11539, 10, -4 }, { 22948, 10, -4 }, { 32955, 10, -4 }, { -2664, 10, -3 }, { -9388, 10, -4 }, { -26886, 10, -4 }, { -14855, 10, -4 }, { -18718, 10, -4 }, { -19195, 10, -4 }, { -11587, 10, -4 }, { -12177, 10, -4 }, { -10342, 10, -4 }, { 15307, 10, -4 }, { -7514, 10, -4 }, { 31489, 10, -4 }, { 28512, 10, -4 }, { 33087, 10, -4 }, { 10582, 10, -4 }, { 30878, 10, -4 }, { 43722, 10, -4 }, { 3123, 10, -3 }, { 28302, 10, -4 } }, z { { -621, 10, -4 }, { 11691, 10, -4 }, { 566, 10, -3 }, { -1671, 10, -3 }, { -2524, 10, -4 }, { -13197, 10, -4 }, { -12211, 10, -4 }, { 2443, 10, -4 }, { 8647, 10, -4 }, { 15722, 10, -4 }, { -7763, 10, -4 }, { 18834, 10, -4 }, { -465, 10, -3 }, { 4068, 10, -4 }, { -5601, 10, -4 }, { 1162, 10, -4 }, { -437, 10, -4 }, { 3953, 10, -4 }, { -6509, 10, -4 }, { -8109, 10, -4 }, { -11145, 10, -4 }, { 17299, 10, -4 }, { -20732, 10, -4 }, { -16318, 10, -4 }, { -8846, 10, -4 }, { -21965, 10, -4 }, { 23681, 10, -4 }, { -18203, 10, -4 }, { 29211, 10, -4 }, { -12761, 10, -4 }, { 7118, 10, -4 }, { 4853, 10, -4 }, { 1917, 10, -4 }, { 228, 10, -4 }, { -3262, 10, -4 }, { -8827, 10, -4 }, { -11718, 10, -4 }, { -17107, 10, -4 }, { 16358, 10, -4 }, { 24674, 10, -4 }, { 21243, 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 "0000C99500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 610856, 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 { 30447, 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 17916596474220111522", "10764073 3 11098392804263484963", "11089746 13 18262518078809445790", "11112241 14 18271236218328296365", "12422481 6 14635419451604766735", "12596602 18 14924813188367784764", "12633257 1 16298666187425904678", "12769317 202 18202562891384410328", "133061 13 18262779853003739652", "13402501 40 18408884040402243556", "13551218 46 9511163154586779421", "14187579 7 18198904717341569057", "14251757 17 18341052934437854896", "14251764 38 18341335470377021592", "14428016 6 17845643871487304641", "14468879 13 18337397148817647970", "14739800 52 18114451267480827761", "14848178 96 18261120625326167780", "15003188 100 18343304760442836974", "15209294 21 17168435861332311359", "15342816 4 13470119632360711014", "15475509 35 10737876182693777165", "16120349 189 18126839633212758756", "1813 80 13901614204637034747", "193927 3 12607106423295286247", "21033648 29 18260554467580841406", "212916 134 17385730187876194371", "21388113 180 18341330101958259736", "21475661 188 18259989279511537692", "22864921 267 8790314617113184165", "23559900 14 17750810860590244654", "2838139 119 18411130303902318405", "328310 1195 18341616954048700854", "341906 21 17676781919385921006", "3459 39 17313374592027536229", "345986 75 13984655941390078230", "34797466 226 18202285758688461175", "4371632 12 16341433976889302232", "44317340 157 18271249318304966663", "5104073 3 17096941166002999459", "56616090 13 18409164398455049787", "56633871 153 12107780826363794273", "67856867 119 17897437299227959531", "7237137 82 17489297642489296119", "9981440 41 17822014199007829363" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42429, 10, -2 }, { 1399, 10, -2 }, { 354, 10, -2 }, { 157, 10, -2 }, { 2, 10, 0 }, { 204, 10, -2 }, { 33, 10, -2 }, { 1359, 10, -2 }, { -204, 10, -2 }, { 358, 10, -2 }, { 4, 10, -1 }, { 8, 10, -1 }, { -1, 10, -1 }, { 337, 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 { 887767, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2394, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 169, 45, 208, 3, 144, 96, 15, 211, 59, 207, 10, 191, 200, 110, 72, 212, 226, 163, 225, 48, 64, 97, 14, 221, 150, 124, 88, 86, 82, 42, 108, 50, 35, 22, 93, 158, 114, 118, 194, 85, 16, 37, 32, 185, 84, 90, 215, 75, 87, 213, 189, 161, 61, 9, 63, 120, 128, 83, 126, 198, 214, 109, 65, 100, 125, 51, 174, 122, 73, 34, 209, 177, 175, 197, 162, 129, 107, 19, 6, 167, 190, 76, 106, 205, 140, 101, 195, 60, 29, 157, 53, 218, 68, 203, 193, 192, 183, 105, 216, 187, 2, 210, 206, 104, 147, 113, 123, 78, 103, 70, 217, 57, 41, 5, 155, 165, 77, 56, 196, 181, 184, 11, 168, 137, 127, 69, 92, 202, 170, 220, 79, 164, 116, 152, 24, 119, 178, 89, 4, 12, 21, 111, 136, 204, 74, 54, 173, 222, 115, 142, 91, 94, 99, 46, 47, 138, 7, 80, 130, 121, 143, 151, 67, 156, 28, 135, 13, 98, 52, 223, 33, 188, 201, 160, 71, 58, 112, 66, 153, 49, 186, 36, 154, 146, 95, 133, 117, 139, 199, 134, 30, 180, 8, 159, 31, 23, 132, 219, 20, 18, 141, 102, 224, 176, 81, 55, 44, 145, 38, 17, 25, 43, 62, 148, 171, 27, 172, 179, 40, 182, 26, 131, 166, 227, 149, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.08", "15 0.78", "16 -0.15", "17 -0.15", "18 0.28", "19 -0.15", "2 -0.17", "20 -0.15", "21 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.43", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.73", "6 0.28", "7 0.3", "8 0.08", "9 0.08" } }, { 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 { 9, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 donor", "6 14 16 17 19 20 21 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }