PC-Compounds ::= { { id { id cid 54691562 }, 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 }, element { br, s, s, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, 9, 9, 9, 10, 10, 12, 14, 14, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 21, 10, 13, 13, 16, 12, 33, 15, 18, 11, 15, 24, 11, 13, 17, 18, 28, 11, 12, 14, 15, 25, 18, 26, 27, 19, 20, 21, 29, 22, 30, 23, 23, 31, 32 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 39925, 10, -4 }, { -27585, 10, -4 }, { -9714, 10, -4 }, { -43576, 10, -4 }, { -24464, 10, -4 }, { 17199, 10, -4 }, { -18262, 10, -4 }, { -12858, 10, -4 }, { 18381, 10, -4 }, { -27995, 10, -4 }, { -1958, 10, -3 }, { -35543, 10, -4 }, { -16319, 10, -4 }, { -34334, 10, -4 }, { -25298, 10, -4 }, { 6755, 10, -4 }, { 25792, 10, -4 }, { 1465, 10, -3 }, { 28692, 10, -4 }, { 30204, 10, -4 }, { 36002, 10, -4 }, { 37516, 10, -4 }, { 40413, 10, -4 }, { -11999, 10, -4 }, { -39815, 10, -4 }, { 5695, 10, -4 }, { 12036, 10, -4 }, { 15525, 10, -4 }, { 2523, 10, -3 }, { 28349, 10, -4 }, { 40954, 10, -4 }, { 46118, 10, -4 }, { -48048, 10, -4 } }, y { { 35493, 10, -4 }, { -17642, 10, -4 }, { -36788, 10, -4 }, { 6216, 10, -4 }, { 35284, 10, -4 }, { -29953, 10, -4 }, { 13054, 10, -4 }, { -10584, 10, -4 }, { -1273, 10, -3 }, { -1289, 10, -4 }, { 498, 10, -4 }, { 9201, 10, -4 }, { -20818, 10, -4 }, { 21417, 10, -4 }, { 23948, 10, -4 }, { -33151, 10, -4 }, { -27, 10, -2 }, { -25188, 10, -4 }, { 9324, 10, -4 }, { -4853, 10, -4 }, { 19198, 10, -4 }, { 5019, 10, -4 }, { 17045, 10, -4 }, { 14082, 10, -4 }, { 29938, 10, -4 }, { -2794, 10, -3 }, { -42551, 10, -4 }, { -10304, 10, -4 }, { 10974, 10, -4 }, { -13873, 10, -4 }, { 3356, 10, -4 }, { 24634, 10, -4 }, { 14403, 10, -4 } }, z { { -9653, 10, -4 }, { 927, 10, -3 }, { -6164, 10, -4 }, { 20907, 10, -4 }, { -11731, 10, -4 }, { 8151, 10, -4 }, { -12018, 10, -4 }, { -1088, 10, -3 }, { -778, 10, -3 }, { 4448, 10, -4 }, { -6336, 10, -4 }, { 10191, 10, -4 }, { -3357, 10, -4 }, { 4754, 10, -4 }, { -7035, 10, -4 }, { -13048, 10, -4 }, { -1081, 10, -4 }, { -288, 10, -3 }, { -753, 10, -3 }, { 11976, 10, -4 }, { -922, 10, -4 }, { 18583, 10, -4 }, { 12136, 10, -4 }, { -19936, 10, -4 }, { 8632, 10, -4 }, { -22605, 10, -4 }, { -14924, 10, -4 }, { -17239, 10, -4 }, { -17711, 10, -4 }, { 17632, 10, -4 }, { 28752, 10, -4 }, { 17428, 10, -4 }, { 23669, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034286EA00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 507086, 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 { "10087517 78 17475508852086710288", "10165383 225 18199493032817062410", "10670039 82 18195815287409619932", "10871710 139 18050570943187459799", "12100795 323 18334854983049745629", "12173636 292 18273213118806991791", "12633257 1 18114453470862340856", "12788726 201 17762614388708115822", "128993 33 18342461438981787006", "12978246 48 18409162246871918792", "13583140 156 17313646188584682008", "14950920 106 17386276705558717168", "151778 21 18341061713377232168", "18785283 64 18196385714463123603", "19930381 70 18269553836952206233", "20567600 299 17406257846538678509", "20621476 13 17905596710028757620", "21475661 188 17902787462504867813", "21860390 5 17552631452946313287", "21864079 5 18337389447999353708", "22749437 52 18341036437552587432", "23559900 14 18047202860388993285", "3610482 184 17536335957259971324", "469060 322 17905612455416009331", "49207404 50 18264784172637678339", "5048184 11 18341051899529844008", "5252454 2 18273220810919352480", "5939293 188 17905882574630726358", "6287921 2 18261690241280004804", "7097593 13 17823680998231896498", "7808743 9 18125448750628802896" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45442, 10, -2 }, { 847, 10, -2 }, { 488, 10, -2 }, { 156, 10, -2 }, { 501, 10, -2 }, { 89, 10, -2 }, { -46, 10, -2 }, { -708, 10, -2 }, { -289, 10, -2 }, { -123, 10, -2 }, { 19, 10, -1 }, { 14, 10, -2 }, { -26, 10, -2 }, { -88, 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 { 944162, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 264, 10, 0 } } } } }, 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 { 6, 20, 103, 282, 123, 204, 55, 229, 263, 275, 5, 56, 124, 73, 96, 274, 167, 210, 47, 121, 172, 173, 94, 268, 116, 70, 241, 29, 266, 264, 22, 60, 252, 278, 113, 233, 102, 163, 270, 151, 125, 84, 271, 82, 112, 145, 153, 246, 99, 258, 87, 2, 86, 216, 176, 130, 201, 66, 136, 238, 272, 89, 18, 193, 257, 144, 69, 284, 174, 1, 222, 15, 90, 26, 105, 67, 148, 107, 277, 79, 262, 225, 7, 156, 80, 208, 235, 243, 138, 165, 24, 85, 50, 3, 117, 71, 135, 157, 149, 221, 63, 19, 78, 281, 91, 134, 122, 95, 59, 13, 68, 247, 224, 217, 31, 111, 232, 44, 40, 269, 93, 127, 254, 43, 214, 49, 57, 206, 28, 54, 30, 109, 114, 160, 256, 64, 155, 39, 88, 23, 273, 195, 150, 137, 249, 75, 65, 76, 230, 159, 35, 261, 38, 4, 250, 213, 169, 211, 72, 143, 240, 97, 180, 133, 120, 52, 209, 253, 189, 223, 219, 259, 190, 242, 231, 131, 139, 220, 106, 283, 177, 27, 8, 108, 215, 51, 187, 119, 179, 33, 175, 10, 101, 46, 280, 37, 248, 199, 32, 74, 41, 161, 21, 236, 198, 98, 16, 129, 118, 267, 9, 207, 178, 25, 183, 158, 147, 196, 171, 186, 212, 48, 170, 251, 182, 226, 185, 11, 142, 260, 228, 184, 81, 279, 17, 36, 255, 62, 34, 132, 126, 146, 202, 140, 162, 110, 141, 152, 104, 115, 128, 83, 100, 227, 14, 12, 164, 61, 203, 194, 42, 45, 265, 166, 58, 192, 154, 276, 205, 188, 92, 200, 245, 237, 218, 53, 197, 234, 244, 168, 239, 191, 77, 181 } } } } }, 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 -0.11", "10 -0.01", "11 0.29", "12 0.12", "13 0.43", "14 -0.14", "15 0.62", "16 0.29", "17 0.12", "18 0.57", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.11", "22 -0.15", "23 -0.15", "24 0.37", "25 0.15", "28 0.37", "29 0.15", "3 -0.29", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.57", "9 -0.55" } }, { 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 { 5, 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 { "10", "1 1 hydrophobe", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 donor", "5 2 8 10 11 13 rings", "6 17 19 20 21 22 23 rings", "6 7 10 11 12 14 15 rings" } } }, count { heavy-atom 23, 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 } } }