PC-Compounds ::= { { id { id cid 656636 }, 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 }, element { f, f, f, f, o, o, o, 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, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 22, 23, 24, 24, 25, 25, 25 }, aid2 { 19, 20, 21, 22, 14, 16, 14, 24, 25, 9, 10, 11, 12, 10, 13, 26, 14, 27, 28, 29, 30, 31, 32, 33, 15, 34, 17, 35, 18, 36, 37, 38, 39, 40, 19, 20, 22, 21, 23, 23, 24, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 13, below 26, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 9, bottom 14, below 27, parity any, type tetrahedral }, planar { left 13, ltop 9, lbottom 34, right 15, rtop 17, rbottom 35, parity any, type planar } }, 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 }, conformers { { x { { 13532, 10, -4 }, { 15817, 10, -4 }, { 40656, 10, -4 }, { 38364, 10, -4 }, { -9008, 10, -4 }, { -26019, 10, -4 }, { 52375, 10, -4 }, { -36009, 10, -4 }, { -45437, 10, -4 }, { -31403, 10, -4 }, { -38607, 10, -4 }, { -3026, 10, -3 }, { -56249, 10, -4 }, { -22012, 10, -4 }, { -68442, 10, -4 }, { 718, 10, -4 }, { -79195, 10, -4 }, { 14346, 10, -4 }, { 20137, 10, -4 }, { 21303, 10, -4 }, { 34051, 10, -4 }, { 32886, 10, -4 }, { 39842, 10, -4 }, { 53473, 10, -4 }, { 65138, 10, -4 }, { -48027, 10, -4 }, { -29796, 10, -4 }, { -29796, 10, -4 }, { -46977, 10, -4 }, { -40823, 10, -4 }, { -30178, 10, -4 }, { -36151, 10, -4 }, { -19979, 10, -4 }, { -54197, 10, -4 }, { -70814, 10, -4 }, { -205, 10, -4 }, { -106, 10, -3 }, { -87991, 10, -4 }, { -7602, 10, -3 }, { -82121, 10, -4 }, { 58663, 10, -4 }, { 59515, 10, -4 }, { 71181, 10, -4 }, { 70313, 10, -4 }, { 63697, 10, -4 } }, y { { 11496, 10, -4 }, { -26727, 10, -4 }, { -1927, 10, -3 }, { 18959, 10, -4 }, { -6053, 10, -4 }, { -15977, 10, -4 }, { 12376, 10, -4 }, { 11481, 10, -4 }, { 6, 10, -4 }, { -2549, 10, -4 }, { 20412, 10, -4 }, { 1866, 10, -3 }, { -25, 10, -2 }, { -8985, 10, -4 }, { 3088, 10, -4 }, { -1181, 10, -3 }, { 154, 10, -4 }, { -7717, 10, -4 }, { 3922, 10, -4 }, { -15529, 10, -4 }, { -11703, 10, -4 }, { 775, 10, -3 }, { -64, 10, -4 }, { 4031, 10, -4 }, { 16549, 10, -4 }, { -2383, 10, -4 }, { -5534, 10, -4 }, { 26587, 10, -4 }, { 27171, 10, -4 }, { 14948, 10, -4 }, { 12583, 10, -4 }, { 27621, 10, -4 }, { 21837, 10, -4 }, { -9714, 10, -4 }, { 10267, 10, -4 }, { -22744, 10, -4 }, { -8507, 10, -4 }, { -387, 10, -3 }, { -7107, 10, -4 }, { 9359, 10, -4 }, { 94, 10, -2 }, { -4812, 10, -4 }, { 7902, 10, -4 }, { 22355, 10, -4 }, { 22903, 10, -4 } }, z { { -21903, 10, -4 }, { 6164, 10, -4 }, { 14292, 10, -4 }, { -13766, 10, -4 }, { -3811, 10, -4 }, { -15937, 10, -4 }, { 16294, 10, -4 }, { 455, 10, -4 }, { -1687, 10, -4 }, { 2798, 10, -4 }, { 12118, 10, -4 }, { -113, 10, -2 }, { 7726, 10, -4 }, { -6742, 10, -4 }, { 7453, 10, -4 }, { -12446, 10, -4 }, { 17383, 10, -4 }, { -7984, 10, -4 }, { -13037, 10, -4 }, { 1244, 10, -4 }, { 5417, 10, -4 }, { -8864, 10, -4 }, { 363, 10, -4 }, { 483, 10, -3 }, { 20939, 10, -4 }, { -11959, 10, -4 }, { 13122, 10, -4 }, { 14209, 10, -4 }, { 10049, 10, -4 }, { 21351, 10, -4 }, { -20413, 10, -4 }, { -13555, 10, -4 }, { -9248, 10, -4 }, { 15616, 10, -4 }, { -357, 10, -4 }, { -12314, 10, -4 }, { -22758, 10, -4 }, { 12267, 10, -4 }, { 24932, 10, -4 }, { 22528, 10, -4 }, { -3209, 10, -4 }, { 7217, 10, -4 }, { 23845, 10, -4 }, { 13241, 10, -4 }, { 29718, 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 "000A04FC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 491646, 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 { 25372, 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 { "10 15 18413106181915735601", "10162869 55 18261107530894249911", "10354089 29 18260832596503715438", "11724838 91 18409731789895265695", "11796584 16 8574423219079884601", "12596602 18 18334294223966839321", "12633257 1 17095520729870853322", "12760667 363 12829485935694332653", "12892183 10 18188766141536740879", "13533116 47 17531254937422194203", "13668630 136 10665229263619493049", "13782708 43 15502380036942661531", "13914758 101 16443342041134045325", "14341114 176 18114186311027815439", "14739800 52 17916849297417230586", "15183329 4 10807942544336980579", "15188451 53 16153427264280699323", "15475509 35 14851870479433931456", "15475509 84 18052804863875315920", "15510800 12 14273737291975639632", "17492 54 12175627312795441076", "17980427 23 18059284478295667533", "1813 80 15430042019736510278", "18222031 100 14923957734225757463", "19377110 9 18410302398007140243", "2026 5 12685629111366626232", "20511986 3 18339063913998176069", "20715895 44 17761211012713831221", "20739085 24 17530685433596625652", "21304304 249 13406788917719760816", "21637258 2 12613020692135556312", "21792934 111 18041000610398386445", "221357 26 12175628347513508643", "2215653 11 8358257021577954185", "23559900 14 17910131114074107599", "2838139 119 17060042792805117432", "3472631 163 17417810681451973565", "38570 142 17971501678264659860", "4340502 62 18333733524128368546", "465052 167 16081079386420044298", "5104073 3 18262233296834017841", "5718773 13 14201393898123910905", "57307002 182 18188211008672140173", "59682541 35 18271814549439956195", "59682541 52 11671787027168537705", "7808743 9 17632005446621846562", "960060 61 9583226224296351627" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46779, 10, -2 }, { 1734, 10, -2 }, { 205, 10, -2 }, { 174, 10, -2 }, { 1305, 10, -2 }, { 19, 10, -2 }, { 27, 10, -2 }, { 881, 10, -2 }, { -1006, 10, -2 }, { -141, 10, -2 }, { -44, 10, -2 }, { -105, 10, -2 }, { 33, 10, -2 }, { -3, 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 { 980537, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2671, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 75, 236, 140, 67, 287, 239, 350, 232, 276, 500, 126, 183, 2, 548, 122, 428, 35, 204, 145, 466, 42, 419, 523, 184, 229, 37, 146, 279, 354, 358, 191, 327, 63, 270, 130, 9, 318, 99, 16, 114, 349, 85, 141, 61, 193, 423, 307, 397, 168, 488, 475, 288, 241, 303, 434, 240, 412, 5, 334, 33, 65, 192, 43, 78, 446, 535, 7, 266, 372, 121, 498, 93, 474, 557, 223, 102, 509, 233, 326, 97, 281, 26, 200, 68, 333, 563, 118, 470, 98, 406, 55, 414, 439, 11, 527, 54, 329, 46, 206, 170, 20, 187, 340, 211, 518, 18, 514, 29, 17, 136, 225, 531, 356, 448, 368, 87, 369, 101, 375, 74, 305, 463, 215, 25, 177, 22, 3, 465, 490, 186, 175, 440, 6, 248, 53, 14, 275, 45, 115, 455, 166, 21, 284, 117, 88, 325, 106, 82, 395, 154, 185, 142, 244, 389, 94, 202, 52, 131, 360, 441, 71, 31, 467, 157, 427, 476, 30, 429, 290, 179, 555, 150, 13, 189, 39, 198, 556, 116, 178, 107, 359, 432, 69, 390, 297, 322, 413, 51, 79, 528, 319, 12, 156, 70, 443, 10, 550, 188, 181, 311, 80, 489, 291, 19, 203, 224, 361, 77, 66, 197 } } } } }, 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 -0.19", "10 -0.1", "11 0.09", "12 0.09", "13 -0.19", "14 0.72", "15 -0.29", "16 0.42", "17 0.14", "18 -0.14", "19 0.19", "2 -0.19", "20 0.19", "21 0.19", "22 0.19", "23 -0.14", "24 0.42", "25 0.28", "26 0.1", "27 0.1", "3 -0.19", "34 0.15", "35 0.15", "4 -0.19", "5 -0.43", "6 -0.57", "7 -0.56", "8 -0.19", "9 -0.06" } }, { 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 { 76, 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 { "5", "1 17 hydrophobe", "1 6 acceptor", "1 7 acceptor", "3 8 11 12 hydrophobe", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }