PC-Compounds ::= { { id { id cid 45073394 }, 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 }, element { o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 26, 72, 27, 73, 4, 5, 8, 11, 6, 9, 30, 7, 10, 31, 7, 32, 33, 34, 35, 12, 36, 37, 14, 15, 38, 13, 16, 39, 40, 41, 13, 42, 43, 44, 45, 17, 46, 47, 48, 49, 50, 19, 51, 18, 52, 53, 20, 54, 55, 21, 56, 24, 25, 57, 22, 23, 26, 58, 59, 27, 29, 60, 61, 62, 63, 64, 65, 28, 66, 28, 67, 68, 69, 70, 71 }, order { 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, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 5, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 6, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 7, bottom 10, below 31, parity any, type tetrahedral }, tetrahedral { center 9, above 4, top 14, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 1, top 28, bottom 22, below 66, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 2, top 28, bottom 23, below 67, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 5, lbottom 13, right 16, rtop 51, rbottom 19, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 56, right 21, rtop 22, rbottom 23, parity same, 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, 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 }, conformers { { x { { -65185, 10, -4 }, { -54035, 10, -4 }, { 13292, 10, -4 }, { 26745, 10, -4 }, { 4331, 10, -4 }, { 22784, 10, -4 }, { 7772, 10, -4 }, { 13276, 10, -4 }, { 37724, 10, -4 }, { -9807, 10, -4 }, { 8717, 10, -4 }, { -997, 10, -4 }, { -10685, 10, -4 }, { 48696, 10, -4 }, { 44089, 10, -4 }, { -20676, 10, -4 }, { 55409, 10, -4 }, { 65866, 10, -4 }, { -34067, 10, -4 }, { 73485, 10, -4 }, { -44958, 10, -4 }, { -58904, 10, -4 }, { -44279, 10, -4 }, { 63577, 10, -4 }, { 84083, 10, -4 }, { -68485, 10, -4 }, { -5355, 10, -3 }, { -67896, 10, -4 }, { -36322, 10, -4 }, { 30425, 10, -4 }, { 796, 10, -3 }, { 24166, 10, -4 }, { 28439, 10, -4 }, { 5724, 10, -4 }, { 2112, 10, -4 }, { 19003, 10, -4 }, { 17928, 10, -4 }, { 33765, 10, -4 }, { 14387, 10, -4 }, { -1847, 10, -4 }, { 9998, 10, -4 }, { -619, 10, -4 }, { -4939, 10, -4 }, { -8023, 10, -4 }, { -20514, 10, -4 }, { 44705, 10, -4 }, { 56387, 10, -4 }, { 45807, 10, -4 }, { 37898, 10, -4 }, { 53738, 10, -4 }, { -19063, 10, -4 }, { 47971, 10, -4 }, { 60411, 10, -4 }, { 60944, 10, -4 }, { 73208, 10, -4 }, { -35842, 10, -4 }, { 78563, 10, -4 }, { -58663, 10, -4 }, { -62755, 10, -4 }, { 57353, 10, -4 }, { 68901, 10, -4 }, { 57005, 10, -4 }, { 79554, 10, -4 }, { 89541, 10, -4 }, { 91357, 10, -4 }, { -78736, 10, -4 }, { -49746, 10, -4 }, { -72215, 10, -4 }, { -7406, 10, -3 }, { -35897, 10, -4 }, { -30264, 10, -4 }, { -6578, 10, -3 }, { -59723, 10, -4 } }, y { { 466, 10, -3 }, { 33076, 10, -4 }, { -15273, 10, -4 }, { -7626, 10, -4 }, { -5212, 10, -4 }, { 7083, 10, -4 }, { 8198, 10, -4 }, { -28638, 10, -4 }, { -12573, 10, -4 }, { -10235, 10, -4 }, { -17681, 10, -4 }, { -34067, 10, -4 }, { -23726, 10, -4 }, { -1995, 10, -4 }, { -2529, 10, -3 }, { -3722, 10, -4 }, { 2914, 10, -4 }, { 13895, 10, -4 }, { -888, 10, -3 }, { 18796, 10, -4 }, { -2359, 10, -4 }, { -7872, 10, -4 }, { 10669, 10, -4 }, { 24539, 10, -4 }, { 29285, 10, -4 }, { 244, 10, -3 }, { 21071, 10, -4 }, { 1575, 10, -3 }, { 12773, 10, -4 }, { -8015, 10, -4 }, { -446, 10, -3 }, { 10046, 10, -4 }, { 14055, 10, -4 }, { 16613, 10, -4 }, { 9882, 10, -4 }, { -3632, 10, -3 }, { -27337, 10, -4 }, { -14972, 10, -4 }, { -25851, 10, -4 }, { -20474, 10, -4 }, { -8827, 10, -4 }, { -42856, 10, -4 }, { -37583, 10, -4 }, { -2223, 10, -3 }, { -28412, 10, -4 }, { 6542, 10, -4 }, { -631, 10, -3 }, { -24645, 10, -4 }, { -34051, 10, -4 }, { -27341, 10, -4 }, { 6134, 10, -4 }, { 6635, 10, -4 }, { -5501, 10, -4 }, { 22452, 10, -4 }, { 10144, 10, -4 }, { -18369, 10, -4 }, { 10225, 10, -4 }, { -1679, 10, -3 }, { -11033, 10, -4 }, { 32376, 10, -4 }, { 28922, 10, -4 }, { 16786, 10, -4 }, { 38203, 10, -4 }, { 32367, 10, -4 }, { 25259, 10, -4 }, { -1421, 10, -4 }, { 23775, 10, -4 }, { 1458, 10, -3 }, { 23231, 10, -4 }, { 22436, 10, -4 }, { 4927, 10, -4 }, { -3896, 10, -4 }, { 3938, 10, -3 } }, z { { 205, 10, -2 }, { -9513, 10, -4 }, { -2631, 10, -4 }, { -2104, 10, -4 }, { 5005, 10, -4 }, { -4747, 10, -4 }, { -1505, 10, -4 }, { 5065, 10, -4 }, { -1141, 10, -3 }, { 614, 10, -3 }, { -17247, 10, -4 }, { 701, 10, -3 }, { 12977, 10, -4 }, { -13889, 10, -4 }, { -5668, 10, -4 }, { 1771, 10, -4 }, { -1021, 10, -4 }, { -3379, 10, -4 }, { 3148, 10, -4 }, { 908, 10, -3 }, { -1227, 10, -4 }, { 735, 10, -4 }, { -7847, 10, -4 }, { 19251, 10, -4 }, { 5704, 10, -4 }, { 6803, 10, -4 }, { -1838, 10, -4 }, { -695, 10, -4 }, { -18466, 10, -4 }, { 8261, 10, -4 }, { 15396, 10, -4 }, { -15198, 10, -4 }, { 1501, 10, -4 }, { 5197, 10, -4 }, { -10737, 10, -4 }, { -175, 10, -4 }, { 14918, 10, -4 }, { -21332, 10, -4 }, { -21849, 10, -4 }, { -17872, 10, -4 }, { -23556, 10, -4 }, { 13559, 10, -4 }, { -2602, 10, -4 }, { 23531, 10, -4 }, { 13096, 10, -4 }, { -19467, 10, -4 }, { -20435, 10, -4 }, { 5124, 10, -4 }, { -7675, 10, -4 }, { -10447, 10, -4 }, { -2369, 10, -4 }, { 6023, 10, -4 }, { 3917, 10, -4 }, { -8189, 10, -4 }, { -1063, 10, -3 }, { 8023, 10, -4 }, { 13676, 10, -4 }, { 7119, 10, -4 }, { -9048, 10, -4 }, { 14798, 10, -4 }, { 27766, 10, -4 }, { 23301, 10, -4 }, { 1241, 10, -4 }, { 14683, 10, -4 }, { -1423, 10, -4 }, { 6537, 10, -4 }, { 8095, 10, -4 }, { -10723, 10, -4 }, { 4453, 10, -4 }, { -23383, 10, -4 }, { -22895, 10, -4 }, { 25083, 10, -4 }, { -4771, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02AFC3F200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 832898, 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 { 50806, 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 17749392602591339948", "10006869 2 18342451522825291296", "10369192 42 18410291423811882805", "10835480 77 18343020004026845696", "11135609 201 18335696148505361803", "12035758 1 18040435520706979924", "12788726 201 17628915630560007825", "12838862 33 17822001009532541093", "13782708 43 8142085355733570264", "14556957 393 15769509706593871072", "15183329 4 16988561265181064349", "15510800 12 8862942801086318193", "18608769 82 18334304197398319787", "20554085 129 18272359898269472946", "21033648 144 18272654570989489551", "21033648 29 18260553333387767306", "21315759 40 14345798266152581625", "21424621 283 18408321081826641610", "21521721 280 18343588425468103850", "21585481 104 15912788093306700496", "24771293 8 18337388344261538468", "2838139 119 18411694422181854828", "2916195 48 18408042896747458791", "34797466 226 17561091280394546158", "4093350 32 17632866313135135668", "4169191 19 18273216408493965328", "4340502 62 18260547818977027846", "504579 68 14548743919595882352", "5104073 3 17532658932392968851", "5758199 1 18411703200809976241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58507, 10, -2 }, { 2144, 10, -2 }, { 347, 10, -2 }, { 143, 10, -2 }, { 815, 10, -2 }, { 28, 10, -2 }, { -3, 10, -2 }, { -2231, 10, -2 }, { -414, 10, -2 }, { 254, 10, -2 }, { -5, 10, -1 }, { 14, 10, -2 }, { -17, 10, -2 }, { 316, 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 { 1199202, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3385, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 68, 10, 22, 61, 67, 50, 6, 46, 53, 24, 64, 45, 70, 38, 32, 28, 72, 55, 17, 23, 30, 11, 71, 12, 47, 34, 60, 1, 33, 35, 8, 59, 20, 21, 39, 14, 54, 36, 58, 5, 57, 37, 19, 69, 65, 44, 9, 41, 3, 31, 26, 62, 42, 16, 27, 40, 43, 63, 48, 25, 7, 49, 52, 18, 29, 51, 15, 13, 2, 66, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "10 -0.28", "13 0.14", "16 -0.15", "19 -0.15", "2 -0.68", "21 -0.14", "22 0.14", "23 -0.14", "26 0.28", "27 0.42", "29 -0.3", "5 0.14", "51 0.15", "56 0.15", "70 0.15", "71 0.15", "72 0.4", "73 0.4" } }, { 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 { 8, 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 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "3 20 24 25 hydrophobe", "5 3 4 5 6 7 rings", "5 9 14 17 18 20 hydrophobe", "6 21 22 23 26 27 28 rings", "6 3 5 8 10 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }