PC-Compounds ::= { { id { id cid 69951018 }, 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 }, element { o, o, o, o, n, n, n, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 23, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 35, 35, 36, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 20, 21, 22, 33, 38, 34, 39, 12, 18, 19, 16, 17, 22, 15, 23, 24, 22, 25, 61, 24, 26, 24, 27, 27, 66, 67, 13, 14, 15, 16, 40, 41, 17, 42, 43, 44, 45, 46, 47, 48, 49, 20, 50, 51, 21, 52, 53, 54, 55, 56, 57, 58, 59, 60, 29, 30, 28, 31, 28, 32, 35, 62, 36, 63, 33, 64, 34, 65, 34, 37, 68, 37, 69, 70, 71, 72, 73, 74, 75, 76 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 46302, 10, -4 }, { 18617, 10, -4 }, { -62558, 10, -4 }, { -66545, 10, -4 }, { 33085, 10, -4 }, { 28359, 10, -4 }, { 236, 10, -3 }, { 30911, 10, -4 }, { -1902, 10, -3 }, { -10576, 10, -4 }, { -23678, 10, -4 }, { 22453, 10, -4 }, { 14671, 10, -4 }, { 2869, 10, -3 }, { 13064, 10, -4 }, { 22984, 10, -4 }, { 36722, 10, -4 }, { 27506, 10, -4 }, { 41085, 10, -4 }, { 38769, 10, -4 }, { 52031, 10, -4 }, { 25533, 10, -4 }, { 4062, 10, -4 }, { -9661, 10, -4 }, { 25656, 10, -4 }, { -3055, 10, -3 }, { -22241, 10, -4 }, { -32696, 10, -4 }, { 13805, 10, -4 }, { 32333, 10, -4 }, { -40788, 10, -4 }, { -44791, 10, -4 }, { -52845, 10, -4 }, { -54851, 10, -4 }, { 8632, 10, -4 }, { 2716, 10, -3 }, { 1531, 10, -3 }, { -72016, 10, -4 }, { -67283, 10, -4 }, { 10138, 10, -4 }, { 65, 10, -2 }, { 20732, 10, -4 }, { 3442, 10, -3 }, { 18092, 10, -4 }, { 8656, 10, -4 }, { 31444, 10, -4 }, { 16769, 10, -4 }, { 40539, 10, -4 }, { 45428, 10, -4 }, { 20863, 10, -4 }, { 22321, 10, -4 }, { 46364, 10, -4 }, { 35293, 10, -4 }, { 34616, 10, -4 }, { 45471, 10, -4 }, { 59173, 10, -4 }, { 57647, 10, -4 }, { 13854, 10, -4 }, { -3421, 10, -4 }, { 283, 10, -3 }, { 39491, 10, -4 }, { 7994, 10, -4 }, { 41576, 10, -4 }, { -39389, 10, -4 }, { -46604, 10, -4 }, { -32751, 10, -4 }, { -15618, 10, -4 }, { -631, 10, -4 }, { 32357, 10, -4 }, { 11273, 10, -4 }, { -79125, 10, -4 }, { -66992, 10, -4 }, { -77516, 10, -4 }, { -65841, 10, -4 }, { -59801, 10, -4 }, { -77223, 10, -4 } }, y { { -51494, 10, -4 }, { 24319, 10, -4 }, { 11485, 10, -4 }, { -3128, 10, -4 }, { -26287, 10, -4 }, { 8249, 10, -4 }, { -16503, 10, -4 }, { 31169, 10, -4 }, { -7227, 10, -4 }, { -23018, 10, -4 }, { -29533, 10, -4 }, { -17286, 10, -4 }, { -12165, 10, -4 }, { -5314, 10, -4 }, { -25076, 10, -4 }, { -2721, 10, -4 }, { 3834, 10, -4 }, { -37797, 10, -4 }, { -30918, 10, -4 }, { -47107, 10, -4 }, { -40382, 10, -4 }, { 21591, 10, -4 }, { -8632, 10, -4 }, { -15544, 10, -4 }, { 44005, 10, -4 }, { -6277, 10, -4 }, { -21831, 10, -4 }, { -13606, 10, -4 }, { 48219, 10, -4 }, { 52424, 10, -4 }, { 2066, 10, -4 }, { -12534, 10, -4 }, { 3187, 10, -4 }, { -412, 10, -3 }, { 60852, 10, -4 }, { 65058, 10, -4 }, { 69271, 10, -4 }, { 5865, 10, -4 }, { 6908, 10, -4 }, { -19912, 10, -4 }, { -5651, 10, -4 }, { 1247, 10, -4 }, { -7945, 10, -4 }, { -28544, 10, -4 }, { -34063, 10, -4 }, { -7968, 10, -4 }, { 111, 10, -3 }, { 12137, 10, -4 }, { -1358, 10, -4 }, { -44004, 10, -4 }, { -34986, 10, -4 }, { -22821, 10, -4 }, { -36555, 10, -4 }, { -55991, 10, -4 }, { -42232, 10, -4 }, { -3528, 10, -3 }, { -44314, 10, -4 }, { -10205, 10, -4 }, { -11655, 10, -4 }, { 208, 10, -3 }, { 2897, 10, -3 }, { 42075, 10, -4 }, { 49264, 10, -4 }, { 787, 10, -3 }, { -18067, 10, -4 }, { -33496, 10, -4 }, { -35097, 10, -4 }, { 64118, 10, -4 }, { 71613, 10, -4 }, { 79102, 10, -4 }, { 13682, 10, -4 }, { 2282, 10, -4 }, { -2324, 10, -4 }, { 16856, 10, -4 }, { 5069, 10, -4 }, { 6475, 10, -4 } }, z { { -1086, 10, -4 }, { -22788, 10, -4 }, { 10332, 10, -4 }, { -12959, 10, -4 }, { -765, 10, -4 }, { -9325, 10, -4 }, { 17231, 10, -4 }, { -4354, 10, -4 }, { 15014, 10, -4 }, { -111, 10, -3 }, { -19537, 10, -4 }, { 3654, 10, -4 }, { -868, 10, -3 }, { 11198, 10, -4 }, { 12964, 10, -4 }, { -17414, 10, -4 }, { 1932, 10, -4 }, { -8, 10, -1 }, { 10658, 10, -4 }, { -12398, 10, -4 }, { 5814, 10, -4 }, { -1294, 10, -3 }, { 29498, 10, -4 }, { 10008, 10, -4 }, { -1447, 10, -4 }, { 8162, 10, -4 }, { -7726, 10, -4 }, { -3625, 10, -4 }, { -7477, 10, -4 }, { 7446, 10, -4 }, { 12582, 10, -4 }, { -10707, 10, -4 }, { 5596, 10, -4 }, { -6062, 10, -4 }, { -4614, 10, -4 }, { 1031, 10, -3 }, { 428, 10, -3 }, { 19409, 10, -4 }, { -23073, 10, -4 }, { -1489, 10, -3 }, { -5437, 10, -4 }, { 14827, 10, -4 }, { 20123, 10, -4 }, { 2204, 10, -3 }, { 8605, 10, -4 }, { -21998, 10, -4 }, { -2557, 10, -3 }, { 7864, 10, -4 }, { -2234, 10, -4 }, { -1942, 10, -4 }, { -17187, 10, -4 }, { 15738, 10, -4 }, { 18021, 10, -4 }, { -1727, 10, -3 }, { -19585, 10, -4 }, { -767, 10, -4 }, { 14353, 10, -4 }, { 34139, 10, -4 }, { 36916, 10, -4 }, { 27562, 10, -4 }, { 572, 10, -4 }, { -14234, 10, -4 }, { 12215, 10, -4 }, { 2169, 10, -3 }, { -19881, 10, -4 }, { -21639, 10, -4 }, { -22149, 10, -4 }, { -9252, 10, -4 }, { 17237, 10, -4 }, { 6522, 10, -4 }, { 22223, 10, -4 }, { 2845, 10, -3 }, { 14667, 10, -4 }, { -18741, 10, -4 }, { -30848, 10, -4 }, { -27608, 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 "042B5E2A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1717871, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66009, 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 { "10439779 11 18411419509836590456", "10675989 125 18339080509794915593", "10937287 8 17906735061398783724", "11059845 2 17473529731093839288", "11331351 85 18122626050418198254", "11386260 185 18267003017336048535", "12166972 35 18270399382700127395", "13590594 115 18192716635534305778", "13835254 42 18050004394758534018", "14747282 540 17337885820194842321", "15021287 119 18267875973729114051", "15082195 135 18339629162097185103", "15400415 2 17834112327212568633", "16708801 149 17472693010881264517", "16988056 13 18408878525706173724", "16992779 147 18267325268743343273", "18393751 57 17399526013799583939", "21033648 29 16443353048919083167", "21133410 230 8130363578150136591", "23522609 53 17702402796389537075", "3103668 31 17618791258265430472", "376196 1 17972030615918071034", "44317340 157 18408606998511835563", "508180 173 17898000240633416589", "5951187 136 18128839579837891581", "59521099 67 18339912728311440725", "6371380 46 18049729822116443836", "6677587 24 16750079542347992142", "6695519 79 17617687760913961827", "9981440 41 17687182406147367058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74426, 10, -2 }, { 134, 10, -1 }, { 996, 10, -2 }, { 202, 10, -2 }, { 288, 10, -1 }, { 182, 10, -1 }, { -19, 10, -2 }, { -308, 10, -2 }, { 77, 10, -2 }, { -2124, 10, -2 }, { 17, 10, -2 }, { 152, 10, -2 }, { -34, 10, -2 }, { -51, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1602401, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4057, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 145, 117, 148, 97, 122, 130, 44, 52, 89, 36, 105, 115, 27, 16, 95, 18, 90, 119, 101, 79, 88, 111, 75, 144, 93, 25, 134, 99, 13, 80, 84, 37, 108, 104, 143, 138, 151, 91, 81, 28, 69, 141, 58, 142, 45, 24, 114, 139, 100, 1, 121, 147, 118, 86, 49, 140, 133, 126, 92, 150, 21, 128, 113, 29, 68, 77, 102, 135, 123, 94, 83, 63, 116, 85, 146, 127, 38, 112, 137, 17, 152, 10, 98, 32, 53, 31, 120, 136, 61, 30, 65, 132, 124, 62, 131, 129, 33, 96, 2, 70, 67, 110, 82, 57, 64, 71, 54, 76, 40, 103, 46, 56, 35, 87, 34, 23, 106, 149, 15, 11, 66, 50, 107, 9, 55, 51, 74, 78, 19, 48, 41, 72, 125, 14, 7, 42, 20, 153, 59, 60, 47, 39, 22, 73, 26, 43, 5, 109, 6, 12, 4, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "46", "1 -0.56", "10 -0.62", "11 -0.9", "12 0.27", "15 0.37", "16 0.3", "17 0.3", "18 0.27", "19 0.27", "2 -0.57", "20 0.28", "21 0.28", "22 0.69", "23 0.37", "24 0.72", "25 0.12", "26 0.31", "27 0.41", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 0.08", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.28", "39 0.28", "4 -0.36", "5 -0.81", "6 -0.66", "61 0.37", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.4", "67 0.4", "68 0.15", "69 0.15", "7 -0.84", "70 0.15", "8 -0.55", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 114, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 1 acceptor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 8 donor", "4 7 9 10 24 cation", "6 1 5 18 19 20 21 rings", "6 25 29 30 35 36 37 rings", "6 26 28 31 32 33 34 rings", "6 6 12 13 14 16 17 rings", "6 9 10 24 26 27 28 rings" } } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }