PC-Compound ::= { id { id cid 4672365 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { s, f, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35 }, aid2 { 20, 25, 29, 15, 23, 8, 9, 12, 36, 13, 15, 51, 19, 22, 23, 10, 13, 37, 11, 38, 39, 11, 40, 41, 42, 43, 14, 44, 45, 46, 47, 48, 49, 50, 16, 17, 18, 19, 52, 21, 53, 20, 21, 54, 26, 55, 56, 24, 25, 27, 28, 29, 30, 31, 57, 32, 58, 33, 34, 59, 32, 60, 61, 35, 62, 35, 63, 64 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 13, below 37, parity any, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -39205, 10, -4 }, { 17297, 10, -4 }, { 24008, 10, -4 }, { -33836, 10, -4 }, { 44603, 10, -4 }, { 28557, 10, -4 }, { -17735, 10, -4 }, { 47863, 10, -4 }, { 57512, 10, -4 }, { 63051, 10, -4 }, { 6801, 10, -3 }, { 335, 10, -2 }, { 42947, 10, -4 }, { 30806, 10, -4 }, { 19905, 10, -4 }, { 5667, 10, -4 }, { 595, 10, -4 }, { -2885, 10, -4 }, { -13174, 10, -4 }, { -21706, 10, -4 }, { -16491, 10, -4 }, { -8608, 10, -4 }, { -29835, 10, -4 }, { -38123, 10, -4 }, { -43462, 10, -4 }, { -5897, 10, -4 }, { -41444, 10, -4 }, { -52034, 10, -4 }, { 7103, 10, -4 }, { -16466, 10, -4 }, { -49921, 10, -4 }, { -55231, 10, -4 }, { 9581, 10, -4 }, { -13987, 10, -4 }, { -964, 10, -4 }, { 41626, 10, -4 }, { 42916, 10, -4 }, { 58622, 10, -4 }, { 57182, 10, -4 }, { 65544, 10, -4 }, { 67662, 10, -4 }, { 68274, 10, -4 }, { 78016, 10, -4 }, { 36458, 10, -4 }, { 24672, 10, -4 }, { 47168, 10, -4 }, { 45953, 10, -4 }, { 21956, 10, -4 }, { 39104, 10, -4 }, { 28868, 10, -4 }, { 24881, 10, -4 }, { 7331, 10, -4 }, { 822, 10, -4 }, { -2299, 10, -3 }, { -12966, 10, -4 }, { 486, 10, -4 }, { -37492, 10, -4 }, { -56261, 10, -4 }, { -26703, 10, -4 }, { -52434, 10, -4 }, { -6186, 10, -3 }, { 19723, 10, -4 }, { -22202, 10, -4 }, { 966, 10, -4 } }, y { { -1158, 10, -4 }, { -24535, 10, -4 }, { 18301, 10, -4 }, { -7126, 10, -4 }, { 10493, 10, -4 }, { 2775, 10, -4 }, { -4665, 10, -4 }, { 14798, 10, -4 }, { 10797, 10, -4 }, { 16517, 10, -4 }, { 8229, 10, -4 }, { 18233, 10, -4 }, { 4055, 10, -4 }, { 12642, 10, -4 }, { 10073, 10, -4 }, { 7476, 10, -4 }, { 2866, 10, -4 }, { 9597, 10, -4 }, { 437, 10, -4 }, { 2481, 10, -4 }, { 7053, 10, -4 }, { -13676, 10, -4 }, { -1494, 10, -4 }, { 9893, 10, -4 }, { 10723, 10, -4 }, { -26246, 10, -4 }, { 19571, 10, -4 }, { 21315, 10, -4 }, { -30985, 10, -4 }, { -32921, 10, -4 }, { 30127, 10, -4 }, { 30986, 10, -4 }, { -42634, 10, -4 }, { -44571, 10, -4 }, { -49427, 10, -4 }, { 642, 10, -4 }, { 24396, 10, -4 }, { 20752, 10, -4 }, { 3034, 10, -4 }, { 27071, 10, -4 }, { 13522, 10, -4 }, { -24, 10, -2 }, { 11189, 10, -4 }, { 28768, 10, -4 }, { 17199, 10, -4 }, { -5766, 10, -4 }, { 6524, 10, -4 }, { 17472, 10, -4 }, { 14455, 10, -4 }, { 1868, 10, -4 }, { -4325, 10, -4 }, { 1926, 10, -4 }, { 13104, 10, -4 }, { 8618, 10, -4 }, { -16801, 10, -4 }, { -8279, 10, -4 }, { 1899, 10, -3 }, { 22215, 10, -4 }, { -29413, 10, -4 }, { 37631, 10, -4 }, { 39187, 10, -4 }, { -46412, 10, -4 }, { -4988, 10, -3 }, { -58502, 10, -4 } }, z { { 15601, 10, -4 }, { -11803, 10, -4 }, { 28713, 10, -4 }, { -24474, 10, -4 }, { -1138, 10, -3 }, { 12102, 10, -4 }, { -7762, 10, -4 }, { 291, 10, -3 }, { -19238, 10, -4 }, { 3043, 10, -4 }, { -8656, 10, -4 }, { -1775, 10, -3 }, { 12507, 10, -4 }, { -31549, 10, -4 }, { 20336, 10, -4 }, { 189, 10, -2 }, { 6732, 10, -4 }, { 29615, 10, -4 }, { 4901, 10, -4 }, { 15927, 10, -4 }, { 28164, 10, -4 }, { -14879, 10, -4 }, { -14245, 10, -4 }, { -9726, 10, -4 }, { 315, 10, -3 }, { -7049, 10, -4 }, { -19315, 10, -4 }, { 6392, 10, -4 }, { -5962, 10, -4 }, { -102, 10, -3 }, { -15984, 10, -4 }, { -3143, 10, -4 }, { 1298, 10, -4 }, { 6241, 10, -4 }, { 74, 10, -2 }, { -11056, 10, -4 }, { 4829, 10, -4 }, { -23674, 10, -4 }, { -26929, 10, -4 }, { 137, 10, -3 }, { 12505, 10, -4 }, { -5987, 10, -4 }, { -11927, 10, -4 }, { -18178, 10, -4 }, { -11386, 10, -4 }, { 10093, 10, -4 }, { 22751, 10, -4 }, { -35824, 10, -4 }, { -38448, 10, -4 }, { -31201, 10, -4 }, { 586, 10, -3 }, { -1712, 10, -4 }, { 39208, 10, -4 }, { 36753, 10, -4 }, { -24449, 10, -4 }, { -17712, 10, -4 }, { -29428, 10, -4 }, { 16374, 10, -4 }, { -1929, 10, -4 }, { -2342, 10, -3 }, { -542, 10, -4 }, { 2198, 10, -4 }, { 10963, 10, -4 }, { 13047, 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 "00474B6D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1157212, 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 { 50766, 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 { "10369192 42 18333456434867167801", "105312 117 18409728482258478436", "10675989 125 17987506035773545048", "10764073 3 17484833702611302067", "107951 10 18343020020911660215", "11578080 2 18264500490490772481", "133893 2 17981057314266404627", "13617811 41 18191015902116849119", "14068700 675 12463569569487164840", "144659 39 17821731641055631598", "15163728 17 18262235513253543249", "15274700 21 18271249438870597283", "17899979 19 17974011644442080290", "19309040 13 17312830385775553060", "21033648 29 18261690198319613916", "22440779 20 17755591777502252715", "23559900 14 17753904805207120095", "25223398 141 18336262465391331715", "3298306 158 18272364244132642003", "3493558 16 17688303491312175853", "4058900 60 18339366240656019803", "4394409 98 18410576167623130712", "44802255 64 18334586767195661894", "550186 7 17894921758298961129", "563151 40 18343301488042234727", "57527295 17 17632283584451199527", "6009941 240 18343023333428314812", "6034566 193 18335140911965005509", "6523845 18 18343587369465227545", "9981440 41 18187936053719288885" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69018, 10, -2 }, { 1253, 10, -2 }, { 489, 10, -2 }, { 29, 10, -1 }, { 1197, 10, -2 }, { 845, 10, -2 }, { -63, 10, -2 }, { -1515, 10, -2 }, { 444, 10, -2 }, { -26, 10, -1 }, { 91, 10, -2 }, { 54, 10, -2 }, { -167, 10, -2 }, { 42, 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 { 1487092, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3826, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 478, 157, 31, 350, 363, 278, 189, 403, 156, 16, 419, 452, 91, 281, 201, 28, 279, 277, 233, 265, 371, 251, 411, 514, 294, 37, 52, 64, 264, 30, 14, 484, 224, 393, 472, 187, 361, 234, 67, 273, 389, 324, 209, 145, 118, 477, 288, 293, 77, 193, 312, 369, 167, 60, 54, 142, 105, 499, 125, 236, 399, 299, 82, 7, 190, 339, 346, 41, 108, 296, 138, 4, 203, 504, 235, 135, 63, 73, 368, 97, 246, 256, 238, 32, 228, 25, 158, 310, 162, 96, 532, 253, 379, 48, 6, 27, 195, 110, 68, 362, 360, 9, 490, 292, 259, 81, 43, 455, 152, 66, 75, 336, 26, 15, 219, 143, 86, 153, 309, 413, 261, 39, 72, 55, 12, 202, 544, 511, 62, 160, 53, 104, 161, 120, 272, 126, 45, 534, 10, 225, 237, 84, 40, 5, 133, 80, 300, 134, 102, 327, 329, 23, 65, 21, 136, 182, 61, 166, 35, 220, 19, 280, 18, 46, 88, 2, 257, 267, 3, 409, 141, 111, 11, 17, 59, 239 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "45", "1 -0.2", "12 0.5", "13 0.3", "15 0.54", "16 0.09", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.19", "20 0.1", "21 -0.15", "22 0.44", "23 0.54", "24 0.09", "25 0.1", "26 -0.14", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.45", "4 -0.57", "5 -0.96", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.48", "8 0.5", "9 0.5" } }, { 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 { 84, 10, -1 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "5 5 8 9 10 11 rings", "6 16 17 18 19 20 21 rings", "6 24 25 27 28 31 32 rings", "6 26 29 30 33 34 35 rings", "7 1 7 19 20 23 24 25 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }