PC-Compound ::= { id { id cid 60193730 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { f, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39 }, aid2 { 40, 9, 17, 15, 22, 74, 10, 12, 15, 11, 24, 25, 14, 21, 26, 9, 10, 13, 41, 11, 42, 43, 44, 45, 46, 22, 23, 47, 48, 49, 50, 15, 16, 18, 19, 20, 51, 52, 20, 27, 21, 28, 29, 30, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65, 33, 67, 32, 66, 35, 68, 34, 69, 36, 37, 34, 70, 35, 71, 72, 73, 38, 75, 39, 76, 40, 77, 40, 78 }, order { single, single, single, 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, double, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 13, bottom 10, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 11, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 23, bottom 22, below 47, parity counterclockwise, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 71873, 10, -4 }, { -3718, 10, -4 }, { -39102, 10, -4 }, { -43586, 10, -4 }, { -30064, 10, -4 }, { 24326, 10, -4 }, { -22784, 10, -4 }, { -9404, 10, -4 }, { 2069, 10, -4 }, { -19458, 10, -4 }, { 11438, 10, -4 }, { -39517, 10, -4 }, { -3924, 10, -4 }, { -22867, 10, -4 }, { -31272, 10, -4 }, { -14316, 10, -4 }, { 4829, 10, -4 }, { -11903, 10, -4 }, { -8707, 10, -4 }, { -2994, 10, -4 }, { -14179, 10, -4 }, { -38205, 10, -4 }, { -5371, 10, -3 }, { 32479, 10, -4 }, { 31466, 10, -4 }, { -31523, 10, -4 }, { -1877, 10, -3 }, { 515, 10, -4 }, { -1429, 10, -4 }, { -10914, 10, -4 }, { 43004, 10, -4 }, { 3893, 10, -4 }, { -16988, 10, -4 }, { -1749, 10, -4 }, { -8358, 10, -4 }, { 5561, 10, -3 }, { 40153, 10, -4 }, { 65364, 10, -4 }, { 49907, 10, -4 }, { 62512, 10, -4 }, { -14702, 10, -4 }, { 7278, 10, -4 }, { -24706, 10, -4 }, { -13725, 10, -4 }, { 6634, 10, -4 }, { 12985, 10, -4 }, { -37418, 10, -4 }, { -12107, 10, -4 }, { 1732, 10, -4 }, { 2557, 10, -4 }, { 13247, 10, -4 }, { 8915, 10, -4 }, { -43573, 10, -4 }, { -27715, 10, -4 }, { -57386, 10, -4 }, { -54416, 10, -4 }, { -60672, 10, -4 }, { 37152, 10, -4 }, { 26475, 10, -4 }, { 40493, 10, -4 }, { 34172, 10, -4 }, { 25249, 10, -4 }, { -35703, 10, -4 }, { -39817, 10, -4 }, { -25615, 10, -4 }, { 5008, 10, -4 }, { -2563, 10, -3 }, { 5273, 10, -4 }, { -15236, 10, -4 }, { 11002, 10, -4 }, { -22368, 10, -4 }, { 1013, 10, -4 }, { -6997, 10, -4 }, { -42468, 10, -4 }, { 5804, 10, -3 }, { 30371, 10, -4 }, { 75188, 10, -4 }, { 47687, 10, -4 } }, y { { -1574, 10, -3 }, { 1403, 10, -3 }, { 486, 10, -4 }, { 41999, 10, -4 }, { 11793, 10, -4 }, { 26006, 10, -4 }, { -17941, 10, -4 }, { 25155, 10, -4 }, { 2002, 10, -3 }, { 13885, 10, -4 }, { 31311, 10, -4 }, { 22788, 10, -4 }, { 31162, 10, -4 }, { -1092, 10, -3 }, { 614, 10, -4 }, { -17612, 10, -4 }, { 4536, 10, -4 }, { -13347, 10, -4 }, { -28727, 10, -4 }, { -2853, 10, -4 }, { -28642, 10, -4 }, { 28825, 10, -4 }, { 17878, 10, -4 }, { 22494, 10, -4 }, { 35649, 10, -4 }, { -15342, 10, -4 }, { -19955, 10, -4 }, { -38863, 10, -4 }, { 955, 10, -4 }, { -38197, 10, -4 }, { 12276, 10, -4 }, { -48482, 10, -4 }, { -16087, 10, -4 }, { -48136, 10, -4 }, { -5618, 10, -4 }, { 16417, 10, -4 }, { -1329, 10, -4 }, { 6955, 10, -4 }, { -10792, 10, -4 }, { -6651, 10, -4 }, { 33148, 10, -4 }, { 12231, 10, -4 }, { 16176, 10, -4 }, { 4789, 10, -4 }, { 36437, 10, -4 }, { 38906, 10, -4 }, { 30502, 10, -4 }, { 33843, 10, -4 }, { 40351, 10, -4 }, { 24037, 10, -4 }, { 9577, 10, -4 }, { -2585, 10, -4 }, { 23141, 10, -4 }, { 29591, 10, -4 }, { 1086, 10, -3 }, { 12927, 10, -4 }, { 26341, 10, -4 }, { 31381, 10, -4 }, { 18277, 10, -4 }, { 31319, 10, -4 }, { 44763, 10, -4 }, { 38574, 10, -4 }, { -24846, 10, -4 }, { -8888, 10, -4 }, { -10747, 10, -4 }, { -39266, 10, -4 }, { -281, 10, -2 }, { 9099, 10, -4 }, { -37989, 10, -4 }, { -56302, 10, -4 }, { -21212, 10, -4 }, { -557, 10, -2 }, { -2565, 10, -4 }, { 45563, 10, -4 }, { 26976, 10, -4 }, { -4692, 10, -4 }, { 10175, 10, -4 }, { -21385, 10, -4 } }, z { { 2673, 10, -4 }, { 482, 10, -3 }, { 851, 10, -3 }, { 6194, 10, -4 }, { -9521, 10, -4 }, { 1641, 10, -4 }, { -1549, 10, -3 }, { -15991, 10, -4 }, { -6851, 10, -4 }, { -1959, 10, -3 }, { -2484, 10, -4 }, { -7744, 10, -4 }, { -29013, 10, -4 }, { -3647, 10, -4 }, { -1015, 10, -4 }, { 5004, 10, -4 }, { 11166, 10, -4 }, { 18691, 10, -4 }, { -199, 10, -3 }, { 21748, 10, -4 }, { -14814, 10, -4 }, { 6223, 10, -4 }, { -1029, 10, -3 }, { -1002, 10, -3 }, { 10057, 10, -4 }, { -26783, 10, -4 }, { 28996, 10, -4 }, { 1354, 10, -4 }, { 35178, 10, -4 }, { -24501, 10, -4 }, { -663, 10, -3 }, { -8231, 10, -4 }, { 42266, 10, -4 }, { -20961, 10, -4 }, { 45351, 10, -4 }, { -2326, 10, -4 }, { -7792, 10, -4 }, { 815, 10, -4 }, { -4651, 10, -4 }, { -349, 10, -4 }, { -10687, 10, -4 }, { -12545, 10, -4 }, { -28946, 10, -4 }, { -21376, 10, -4 }, { 5964, 10, -4 }, { -10194, 10, -4 }, { -15261, 10, -4 }, { -35791, 10, -4 }, { -27306, 10, -4 }, { -34228, 10, -4 }, { 15974, 10, -4 }, { 3905, 10, -4 }, { 1387, 10, -3 }, { 9265, 10, -4 }, { -2755, 10, -4 }, { -20041, 10, -4 }, { -10401, 10, -4 }, { -14501, 10, -4 }, { -18175, 10, -4 }, { 1445, 10, -3 }, { 4603, 10, -4 }, { 18605, 10, -4 }, { -30225, 10, -4 }, { -23863, 10, -4 }, { -34739, 10, -4 }, { 11237, 10, -4 }, { 26771, 10, -4 }, { 37834, 10, -4 }, { -34449, 10, -4 }, { -5698, 10, -4 }, { 50186, 10, -4 }, { -28262, 10, -4 }, { 55685, 10, -4 }, { 15172, 10, -4 }, { -1497, 10, -4 }, { -11126, 10, -4 }, { 4139, 10, -4 }, { -555, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967BC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1242777, 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 { 50837, 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 { "10764073 3 17824858661231991673", "107951 10 17603865585513162825", "11578080 2 16818620687878619179", "12156800 1 17617320305086743558", "12608794 3 18198926861717680643", "1361 2 18197779903786346814", "14028597 1 17059512737826666843", "14040221 310 17901960952622313260", "14279260 333 17604419693089654890", "15274700 242 17676750012891297402", "15361156 5 18114186384728413036", "19315092 285 16982087602604119174", "20764821 26 18197789799913652478", "21133665 82 17970625191703913878", "21304303 282 16628857079620495537", "3383291 50 18411699885063938959", "3493558 16 16764230978562315361", "5080951 261 18116407376625444156", "57527306 92 18114456847329218501", "57527585 103 16736070724526761057", "59444896 2 16555385436467249841", "70251023 43 17470165229231889179" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78336, 10, -2 }, { 1036, 10, -2 }, { 598, 10, -2 }, { 359, 10, -2 }, { 2067, 10, -2 }, { 306, 10, -2 }, { -43, 10, -1 }, { -487, 10, -2 }, { 181, 10, -2 }, { -281, 10, -2 }, { 347, 10, -2 }, { -337, 10, -2 }, { 195, 10, -2 }, { 21, 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 { 1693814, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4323, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 13, 34, 30, 23, 16, 17, 32, 6, 14, 10, 20, 27, 3, 33, 24, 9, 8, 31, 25, 19, 21, 4, 35, 18, 26, 15, 5, 29, 12, 11, 36, 22, 28, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "49", "1 -0.19", "10 0.3", "11 0.27", "12 0.3", "14 -0.24", "15 0.71", "16 -0.05", "17 0.42", "18 0.05", "2 -0.56", "20 -0.14", "21 -0.15", "22 0.28", "24 0.41", "25 0.27", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.68", "40 0.19", "5 -0.66", "6 -0.81", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 cation", "1 7 cation", "5 7 14 16 19 21 rings", "6 18 20 27 29 33 35 rings", "6 19 21 28 30 32 34 rings", "6 31 36 37 38 39 40 rings" } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }