PC-Compound ::= { id { id cid 54691570 }, 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 }, element { br, s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 21, 22, 24, 24, 24 }, aid2 { 18, 10, 14, 14, 16, 13, 36, 20, 23, 11, 20, 25, 12, 23, 30, 11, 14, 11, 13, 18, 19, 17, 21, 22, 24, 23, 26, 27, 20, 28, 21, 22, 29, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 21289, 10, -4 }, { -28803, 10, -4 }, { -12099, 10, -4 }, { -43754, 10, -4 }, { -25792, 10, -4 }, { 15268, 10, -4 }, { -20019, 10, -4 }, { 16446, 10, -4 }, { -14998, 10, -4 }, { -29162, 10, -4 }, { -21275, 10, -4 }, { 24414, 10, -4 }, { -36219, 10, -4 }, { -18255, 10, -4 }, { 40173, 10, -4 }, { 4059, 10, -4 }, { -35068, 10, -4 }, { 2753, 10, -3 }, { 29179, 10, -4 }, { -2659, 10, -3 }, { 35412, 10, -4 }, { 37056, 10, -4 }, { 12611, 10, -4 }, { 48595, 10, -4 }, { -14148, 10, -4 }, { 2603, 10, -4 }, { 9062, 10, -4 }, { -40192, 10, -4 }, { 27287, 10, -4 }, { 13298, 10, -4 }, { 37863, 10, -4 }, { 40699, 10, -4 }, { 42236, 10, -4 }, { 54821, 10, -4 }, { 55378, 10, -4 }, { -47932, 10, -4 } }, y { { 10283, 10, -4 }, { -16233, 10, -4 }, { -37051, 10, -4 }, { 8902, 10, -4 }, { 34579, 10, -4 }, { -29414, 10, -4 }, { 12274, 10, -4 }, { -13944, 10, -4 }, { -11291, 10, -4 }, { -356, 10, -4 }, { 293, 10, -4 }, { -3562, 10, -4 }, { 10761, 10, -4 }, { -2075, 10, -3 }, { 16486, 10, -4 }, { -34404, 10, -4 }, { 22425, 10, -4 }, { 7856, 10, -4 }, { -4957, 10, -4 }, { 23718, 10, -4 }, { 1788, 10, -3 }, { 5068, 10, -4 }, { -25768, 10, -4 }, { 27203, 10, -4 }, { 12468, 10, -4 }, { -30019, 10, -4 }, { -4405, 10, -3 }, { 31372, 10, -4 }, { -13417, 10, -4 }, { -12325, 10, -4 }, { 26822, 10, -4 }, { 3886, 10, -4 }, { 34761, 10, -4 }, { 32073, 10, -4 }, { 23121, 10, -4 }, { 17397, 10, -4 } }, z { { 27504, 10, -4 }, { -11972, 10, -4 }, { 2578, 10, -4 }, { -22226, 10, -4 }, { 1374, 10, -3 }, { -9886, 10, -4 }, { 12372, 10, -4 }, { 7754, 10, -4 }, { 9422, 10, -4 }, { -5753, 10, -4 }, { 5548, 10, -4 }, { 2357, 10, -4 }, { -1091, 10, -3 }, { 864, 10, -4 }, { -8955, 10, -4 }, { 10564, 10, -4 }, { -4363, 10, -4 }, { 9738, 10, -4 }, { -10678, 10, -4 }, { 8026, 10, -4 }, { 4081, 10, -4 }, { -16335, 10, -4 }, { 1541, 10, -4 }, { -1501, 10, -3 }, { 20646, 10, -4 }, { 20477, 10, -4 }, { 11856, 10, -4 }, { -7736, 10, -4 }, { -17111, 10, -4 }, { 17292, 10, -4 }, { 977, 10, -3 }, { -26508, 10, -4 }, { -19726, 10, -4 }, { -7428, 10, -4 }, { -22579, 10, -4 }, { -2447, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034286F200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 549457, 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 { 50829, 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 { "10366900 7 17988923417904257116", "10498660 4 18339920523328663412", "11370993 70 18408880746050953700", "11582403 64 16339150235715397578", "11640471 11 17459172131604388002", "12788726 201 17754447172965466618", "13617811 41 18265029428704626869", "13947920 24 17908433794258922928", "13965767 371 17458612402987013862", "14123250 116 18341899554396558909", "14468879 13 17749668507032345637", "14713325 29 17974877239049379274", "14957384 54 17822279211121549540", "151778 21 18050303478462906905", "15475509 35 12388942559000026989", "20465049 17 17767433208642888195", "21315764 21 17758386379831207497", "21860390 5 17693088566053154471", "21864079 5 18333455356534516108", "22749437 52 18336256877543888196", "22907989 373 18193562404562374006", "235170 7 16988564653657209676", "238 59 17560796662833870270", "469060 322 17679883766569152331", "474 4 18191021197389245391", "5048184 11 18408044008975378332", "56633871 153 8502659207806145221", "6034566 193 18114475538557970845", "7808743 9 18190182476080769660", "84936 182 18270109089870442115", "9981440 41 18335409214298684178" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 475, 10, 0 }, { 856, 10, -2 }, { 443, 10, -2 }, { 196, 10, -2 }, { 403, 10, -2 }, { 206, 10, -2 }, { -49, 10, -2 }, { -719, 10, -2 }, { 442, 10, -2 }, { -221, 10, -2 }, { -68, 10, -2 }, { 86, 10, -2 }, { -91, 10, -2 }, { -59, 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 { 986935, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2765, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 127, 180, 264, 18, 20, 192, 122, 62, 228, 128, 6, 254, 32, 8, 51, 211, 154, 5, 45, 173, 193, 163, 263, 113, 206, 65, 197, 4, 61, 141, 29, 269, 31, 258, 75, 103, 124, 53, 218, 148, 13, 244, 237, 208, 158, 198, 44, 16, 130, 49, 17, 15, 143, 108, 221, 239, 57, 185, 28, 36, 102, 177, 95, 34, 39, 78, 43, 55, 199, 162, 179, 135, 243, 167, 12, 150, 80, 74, 93, 125, 168, 257, 77, 184, 27, 186, 107, 181, 22, 83, 248, 41, 120, 121, 21, 209, 40, 176, 238, 132, 217, 11, 266, 242, 56, 220, 190, 112, 155, 106, 222, 30, 58, 109, 50, 69, 85, 19, 110, 203, 212, 201, 111, 117, 216, 100, 91, 205, 101, 164, 261, 175, 191, 246, 81, 142, 265, 226, 116, 188, 118, 260, 38, 156, 166, 99, 42, 234, 195, 76, 2, 82, 149, 247, 84, 134, 240, 236, 268, 251, 200, 48, 14, 215, 171, 88, 207, 153, 92, 214, 90, 250, 233, 259, 79, 37, 140, 7, 194, 23, 241, 97, 225, 267, 229, 119, 245, 145, 123, 86, 73, 147, 3, 66, 89, 139, 94, 63, 144, 235, 104, 136, 52, 230, 253, 169, 71, 59, 204, 35, 255, 9, 33, 54, 70, 60, 165, 232, 137, 105, 87, 10, 47, 172, 114, 126, 151, 182, 25, 131, 72, 98, 170, 178, 64, 227, 213, 146, 183, 46, 219, 68, 152, 210, 157, 96, 138, 115, 160, 174, 67, 129, 161, 24, 133, 256, 159, 189, 26, 196, 223, 187, 224, 249, 231, 202, 252, 262 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 -0.11", "10 -0.01", "11 0.29", "12 0.12", "13 0.12", "14 0.43", "15 -0.14", "16 0.29", "17 -0.14", "18 0.11", "19 -0.15", "2 -0.08", "20 0.62", "21 -0.15", "22 -0.15", "23 0.57", "24 0.14", "25 0.37", "28 0.15", "29 0.15", "3 -0.29", "30 0.37", "31 0.15", "32 0.15", "36 0.45", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.55", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 hydrophobe", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 2 9 10 11 14 rings", "6 12 15 18 19 21 22 rings", "6 7 10 11 13 17 20 rings" } } }, count { heavy-atom 24, 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 27 } }