PC-Compound ::= { id { id cid 60210727 }, 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, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101 }, element { o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43 }, aid2 { 4, 7, 5, 6, 42, 43, 7, 8, 18, 6, 9, 19, 10, 16, 11, 17, 13, 22, 23, 12, 20, 21, 15, 46, 47, 14, 44, 45, 15, 50, 51, 14, 48, 49, 52, 55, 53, 54, 57, 58, 59, 56, 60, 61, 24, 62, 25, 63, 64, 65, 66, 67, 74, 75, 70, 71, 72, 68, 69, 73, 27, 77, 26, 76, 28, 30, 29, 31, 79, 82, 83, 78, 80, 81, 32, 84, 33, 85, 34, 87, 35, 86, 36, 89, 37, 88, 38, 40, 39, 41, 90, 91, 92, 93, 94, 95, 43, 97, 42, 96, 98, 99, 100, 101 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 7, bottom 8, below 18, parity any, type tetrahedral }, tetrahedral { center 5, above 2, top 6, bottom 9, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 10, below 16, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 4, bottom 11, below 17, parity any, type tetrahedral }, planar { left 18, ltop 4, lbottom 62, right 24, rtop 77, rbottom 27, parity opposite, type planar }, planar { left 19, ltop 5, lbottom 63, right 25, rtop 76, rbottom 26, parity opposite, type planar }, planar { left 26, ltop 25, lbottom 28, right 30, rtop 84, rbottom 32, parity opposite, type planar }, planar { left 27, ltop 24, lbottom 29, right 31, rtop 85, rbottom 33, parity opposite, type planar }, planar { left 32, ltop 30, lbottom 87, right 34, rtop 89, rbottom 36, parity opposite, type planar }, planar { left 33, ltop 31, lbottom 86, right 35, rtop 88, rbottom 37, parity opposite, type planar }, planar { left 36, ltop 34, lbottom 38, right 40, rtop 97, rbottom 43, parity opposite, type planar }, planar { left 37, ltop 35, lbottom 39, right 41, rtop 96, rbottom 42, parity opposite, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101 }, conformers { { x { { -112697, 10, -4 }, { 111163, 10, -4 }, { -2651, 10, -4 }, { -11094, 10, -3 }, { 110789, 10, -4 }, { 120751, 10, -4 }, { -117685, 10, -4 }, { -119054, 10, -4 }, { 11503, 10, -3 }, { 134873, 10, -4 }, { -132566, 10, -4 }, { 128549, 10, -4 }, { -133985, 10, -4 }, { -139611, 10, -4 }, { 139091, 10, -4 }, { 11813, 10, -3 }, { -110061, 10, -4 }, { -97391, 10, -4 }, { 99775, 10, -4 }, { 1162, 10, -2 }, { 104266, 10, -4 }, { -117686, 10, -4 }, { -113441, 10, -4 }, { -86268, 10, -4 }, { 86703, 10, -4 }, { 75431, 10, -4 }, { -72633, 10, -4 }, { 78689, 10, -4 }, { -70697, 10, -4 }, { 62934, 10, -4 }, { -62731, 10, -4 }, { 5039, 10, -3 }, { -48609, 10, -4 }, { 38454, 10, -4 }, { -39594, 10, -4 }, { 25364, 10, -4 }, { -25233, 10, -4 }, { 24973, 10, -4 }, { -15906, 10, -4 }, { 13707, 10, -4 }, { -19938, 10, -4 }, { -5575, 10, -4 }, { -312, 10, -4 }, { -135616, 10, -4 }, { -136059, 10, -4 }, { 136068, 10, -4 }, { 141777, 10, -4 }, { -135232, 10, -4 }, { -139981, 10, -4 }, { 132391, 10, -4 }, { 127076, 10, -4 }, { -150337, 10, -4 }, { 14087, 10, -3 }, { 14863, 10, -3 }, { -138617, 10, -4 }, { -110154, 10, -4 }, { 123489, 10, -4 }, { 121622, 10, -4 }, { 107542, 10, -4 }, { -114627, 10, -4 }, { -99629, 10, -4 }, { -96757, 10, -4 }, { 102864, 10, -4 }, { 122597, 10, -4 }, { 120502, 10, -4 }, { 106476, 10, -4 }, { 107469, 10, -4 }, { -113234, 10, -4 }, { -119625, 10, -4 }, { -124448, 10, -4 }, { -120098, 10, -4 }, { -107577, 10, -4 }, { -103254, 10, -4 }, { 102297, 10, -4 }, { 94747, 10, -4 }, { 84084, 10, -4 }, { -87383, 10, -4 }, { -76584, 10, -4 }, { 84941, 10, -4 }, { -7383, 10, -3 }, { -60346, 10, -4 }, { 84057, 10, -4 }, { 69912, 10, -4 }, { 61777, 10, -4 }, { -65308, 10, -4 }, { -45255, 10, -4 }, { 5087, 10, -3 }, { -42861, 10, -4 }, { 38194, 10, -4 }, { 15034, 10, -4 }, { 31168, 10, -4 }, { 28738, 10, -4 }, { -6618, 10, -4 }, { -20621, 10, -4 }, { -13508, 10, -4 }, { -2684, 10, -3 }, { 14259, 10, -4 }, { 1544, 10, -4 }, { -4365, 10, -4 }, { -7556, 10, -4 }, { -1489, 10, -4 } }, y { { -7097, 10, -4 }, { 62, 10, -4 }, { 787, 10, -3 }, { -464, 10, -4 }, { -1955, 10, -4 }, { 743, 10, -3 }, { 638, 10, -3 }, { -5938, 10, -4 }, { -15656, 10, -4 }, { 3327, 10, -4 }, { 7203, 10, -4 }, { -19936, 10, -4 }, { -7554, 10, -4 }, { 4747, 10, -4 }, { -8864, 10, -4 }, { 22118, 10, -4 }, { 15663, 10, -4 }, { 4299, 10, -4 }, { 434, 10, -3 }, { -15317, 10, -4 }, { -25987, 10, -4 }, { 3687, 10, -4 }, { -19645, 10, -4 }, { -3244, 10, -4 }, { 3, 10, -1 }, { 9021, 10, -4 }, { 1018, 10, -4 }, { 17707, 10, -4 }, { 1543, 10, -3 }, { 6446, 10, -4 }, { -8136, 10, -4 }, { 11249, 10, -4 }, { -62, 10, -2 }, { 8005, 10, -4 }, { -16123, 10, -4 }, { 12332, 10, -4 }, { -15096, 10, -4 }, { 21305, 10, -4 }, { -22448, 10, -4 }, { 8718, 10, -4 }, { -7987, 10, -4 }, { -6044, 10, -4 }, { 12335, 10, -4 }, { 17057, 10, -4 }, { -111, 10, -4 }, { 1174, 10, -4 }, { 11538, 10, -4 }, { -16249, 10, -4 }, { -9611, 10, -4 }, { -2888, 10, -3 }, { -22751, 10, -4 }, { 3382, 10, -4 }, { -5922, 10, -4 }, { -1265, 10, -3 }, { 13586, 10, -4 }, { 25788, 10, -4 }, { 26667, 10, -4 }, { 26918, 10, -4 }, { 24582, 10, -4 }, { 16085, 10, -4 }, { 12668, 10, -4 }, { 14776, 10, -4 }, { 10435, 10, -4 }, { -7111, 10, -4 }, { -2467, 10, -3 }, { -14165, 10, -4 }, { -36109, 10, -4 }, { -26613, 10, -4 }, { -24143, 10, -4 }, { 764, 10, -4 }, { 14013, 10, -4 }, { 3709, 10, -4 }, { -18967, 10, -4 }, { -25927, 10, -4 }, { -24167, 10, -4 }, { -3173, 10, -4 }, { -13677, 10, -4 }, { 17744, 10, -4 }, { 26178, 10, -4 }, { 22114, 10, -4 }, { 18003, 10, -4 }, { 11927, 10, -4 }, { 21936, 10, -4 }, { 7, 10, -4 }, { -18299, 10, -4 }, { 3659, 10, -4 }, { 17637, 10, -4 }, { -25995, 10, -4 }, { 1541, 10, -4 }, { 2508, 10, -3 }, { 30204, 10, -4 }, { 15972, 10, -4 }, { -1701, 10, -3 }, { -2389, 10, -3 }, { -32336, 10, -4 }, { -2868, 10, -4 }, { 2303, 10, -4 }, { -11918, 10, -4 }, { -9273, 10, -4 }, { 8288, 10, -4 }, { 23224, 10, -4 } }, z { { 18034, 10, -4 }, { 20005, 10, -4 }, { -18041, 10, -4 }, { 5479, 10, -4 }, { 5844, 10, -4 }, { 12187, 10, -4 }, { 17108, 10, -4 }, { -6055, 10, -4 }, { 103, 10, -3 }, { 14861, 10, -4 }, { 18235, 10, -4 }, { 7286, 10, -4 }, { -2226, 10, -4 }, { 4921, 10, -4 }, { 6705, 10, -4 }, { 12732, 10, -4 }, { 25974, 10, -4 }, { 2066, 10, -4 }, { -1702, 10, -4 }, { -14344, 10, -4 }, { 4811, 10, -4 }, { -18029, 10, -4 }, { -10235, 10, -4 }, { 2215, 10, -4 }, { 1119, 10, -4 }, { -6062, 10, -4 }, { -107, 10, -3 }, { -17955, 10, -4 }, { -5077, 10, -4 }, { -1631, 10, -4 }, { -312, 10, -4 }, { -7126, 10, -4 }, { -305, 10, -3 }, { -1839, 10, -4 }, { -1956, 10, -4 }, { -6694, 10, -4 }, { -4472, 10, -4 }, { -1884, 10, -3 }, { 4864, 10, -4 }, { -929, 10, -4 }, { -14649, 10, -4 }, { -18424, 10, -4 }, { -4757, 10, -4 }, { 21962, 10, -4 }, { 25633, 10, -4 }, { 25555, 10, -4 }, { 12577, 10, -4 }, { 4369, 10, -4 }, { -11181, 10, -4 }, { 2226, 10, -4 }, { 17801, 10, -4 }, { 6719, 10, -4 }, { -37, 10, -2 }, { 10556, 10, -4 }, { -148, 10, -3 }, { 21805, 10, -4 }, { 21139, 10, -4 }, { 3531, 10, -4 }, { 14061, 10, -4 }, { 35927, 10, -4 }, { 27433, 10, -4 }, { -765, 10, -4 }, { -10157, 10, -4 }, { -17778, 10, -4 }, { -18116, 10, -4 }, { -19271, 10, -4 }, { 208, 10, -3 }, { -1778, 10, -4 }, { -18089, 10, -4 }, { -26149, 10, -4 }, { -1527, 10, -3 }, { -22265, 10, -4 }, { -14188, 10, -4 }, { 15592, 10, -4 }, { -281, 10, -4 }, { 9709, 10, -4 }, { 5155, 10, -4 }, { -14026, 10, -4 }, { -14915, 10, -4 }, { 3021, 10, -4 }, { -7412, 10, -4 }, { -25562, 10, -4 }, { -2288, 10, -3 }, { 7099, 10, -4 }, { 2698, 10, -4 }, { -6067, 10, -4 }, { -15857, 10, -4 }, { 1279, 10, -4 }, { 6928, 10, -4 }, { -21353, 10, -4 }, { -17224, 10, -4 }, { -27641, 10, -4 }, { 6791, 10, -4 }, { 14657, 10, -4 }, { 82, 10, -3 }, { -21367, 10, -4 }, { 7873, 10, -4 }, { -12563, 10, -4 }, { -28825, 10, -4 }, { 2387, 10, -4 }, { -4532, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396BE2700000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1093535, 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 { 55825, 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 { "12013929 2 17022901268438239453", "12559415 90 17275387594510813617", "14251920 17 11815896760409009294", "14359421 15 17241035515609958074", "15061470 23 15410899548377742225", "15219723 13 18334574616702286746", "15343295 20 17418093231726806880", "15538507 75 18408605855217201938", "16728433 110 11672060857272493622", "20105231 36 15502373435229994944", "20501277 279 16877943836621666483", "21057603 11 17846777442718091647", "21057603 43 18130795495112680118", "3430473 40 18408040706726549262", "44389302 135 18334858333314029719", "54131252 152 17968094249529730715", "57303763 39 8070018962331675689", "57828716 72 14189575226046032953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 86731, 10, -2 }, { 8597, 10, -2 }, { 205, 10, -2 }, { 179, 10, -2 }, { 227, 10, -2 }, { 47, 10, -2 }, { 14, 10, -2 }, { 729, 10, -2 }, { 3676, 10, -2 }, { -345, 10, -2 }, { 0, 10, 0 }, { 126, 10, -2 }, { -61, 10, -2 }, { -276, 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 { 1782415, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 5002, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 2, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 3, 87, 63, 54, 80, 51, 89, 77, 66, 52, 16, 43, 84, 83, 45, 39, 53, 90, 13, 17, 50, 33, 59, 48, 88, 95, 7, 21, 12, 23, 74, 24, 11, 60, 55, 6, 1, 30, 82, 58, 29, 22, 68, 62, 49, 20, 46, 86, 70, 18, 4, 28, 67, 73, 44, 26, 36, 61, 93, 2, 19, 25, 40, 92, 99, 85, 96, 10, 31, 41, 32, 9, 72, 47, 35, 42, 37, 71, 78, 56, 27, 98, 79, 97, 8, 81, 57, 15, 94, 34, 64, 65, 75, 38, 14, 91, 76, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "47", "1 -0.3", "10 0.09", "11 0.09", "16 0.09", "17 0.09", "18 -0.19", "19 -0.19", "2 -0.3", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.14", "28 0.14", "29 0.14", "3 -0.56", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.14", "37 -0.14", "38 0.14", "39 0.14", "4 0.09", "40 -0.29", "41 -0.29", "42 0.42", "43 0.42", "5 0.09", "6 -0.04", "62 0.15", "63 0.15", "7 -0.04", "76 0.15", "77 0.15", "8 0.09", "84 0.15", "85 0.15", "86 0.15", "87 0.15", "88 0.15", "89 0.15", "9 0.09", "96 0.15", "97 0.15" } }, { 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 { 14, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 28 hydrophobe", "1 29 hydrophobe", "1 3 acceptor", "1 38 hydrophobe", "1 39 hydrophobe", "3 8 22 23 hydrophobe", "3 9 20 21 hydrophobe", "7 1 4 7 8 11 13 14 rings", "7 2 5 6 9 10 12 15 rings" } } }, count { heavy-atom 43, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 8, bond-chiral-def 8, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }