PC-Compounds ::= { { id { id cid 71305076 }, 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, 102 }, element { s, o, o, o, o, o, o, o, o, 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, 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, h }, charge { { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 43, 43 }, aid2 { 7, 8, 9, 43, 18, 73, 22, 76, 31, 82, 35, 42, 101, 102, 35, 36, 83, 38, 39, 40, 41, 13, 17, 18, 26, 14, 21, 44, 15, 22, 45, 16, 19, 46, 20, 25, 29, 23, 27, 47, 19, 48, 49, 50, 24, 28, 51, 23, 52, 53, 24, 54, 55, 56, 57, 58, 30, 59, 60, 61, 62, 63, 32, 33, 64, 31, 65, 66, 67, 68, 69, 31, 70, 71, 72, 34, 74, 75, 77, 78, 79, 35, 80, 81, 37, 84, 85, 38, 86, 87, 88, 89, 42, 90, 91, 92, 93, 94, 95, 96, 97, 43, 98, 99, 100 }, order { single, double, double, 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, 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, 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 } }, stereo { tetrahedral { center 12, above 13, top 17, bottom 18, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 21, bottom 14, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 15, bottom 22, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 14, top 16, bottom 19, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 25, bottom 20, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 12, top 27, bottom 23, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 19, bottom 12, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 16, top 28, bottom 24, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 14, bottom 24, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 17, top 32, bottom 33, below 64, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 4, top 28, bottom 30, below 72, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 6, top 43, bottom 39, below 98, 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, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102 }, conformers { { x { { -6645, 10, -4 }, { 22118, 10, -4 }, { 33381, 10, -4 }, { 78789, 10, -4 }, { -44757, 10, -4 }, { -21397, 10, -4 }, { -111, 10, -3 }, { 3549, 10, -4 }, { -12748, 10, -4 }, { -48759, 10, -4 }, { -51537, 10, -4 }, { 5434, 10, -4 }, { 12361, 10, -4 }, { 22315, 10, -4 }, { 33338, 10, -4 }, { 43933, 10, -4 }, { -4084, 10, -4 }, { 16158, 10, -4 }, { 27207, 10, -4 }, { 50154, 10, -4 }, { 747, 10, -4 }, { 28383, 10, -4 }, { -952, 10, -3 }, { 39411, 10, -4 }, { 55436, 10, -4 }, { -265, 10, -3 }, { -15121, 10, -4 }, { 5993, 10, -3 }, { 374, 10, -2 }, { 64693, 10, -4 }, { 7079, 10, -3 }, { -26601, 10, -4 }, { -939, 10, -3 }, { -38489, 10, -4 }, { -44277, 10, -4 }, { -54651, 10, -4 }, { -58721, 10, -4 }, { -46903, 10, -4 }, { -40001, 10, -4 }, { -6266, 10, -3 }, { -57066, 10, -4 }, { -28977, 10, -4 }, { -19463, 10, -4 }, { 18121, 10, -4 }, { 16921, 10, -4 }, { 38617, 10, -4 }, { 1847, 10, -4 }, { 11728, 10, -4 }, { 35176, 10, -4 }, { 23065, 10, -4 }, { 56166, 10, -4 }, { 3891, 10, -4 }, { -3512, 10, -4 }, { 20462, 10, -4 }, { -19056, 10, -4 }, { -108, 10, -2 }, { 44293, 10, -4 }, { 34744, 10, -4 }, { 51499, 10, -4 }, { 61577, 10, -4 }, { -6275, 10, -4 }, { -11399, 10, -4 }, { 3294, 10, -4 }, { -19394, 10, -4 }, { 54743, 10, -4 }, { 64661, 10, -4 }, { 33942, 10, -4 }, { 44633, 10, -4 }, { 28878, 10, -4 }, { 7271, 10, -3 }, { 59367, 10, -4 }, { 77356, 10, -4 }, { 28486, 10, -4 }, { -22804, 10, -4 }, { -30522, 10, -4 }, { 36772, 10, -4 }, { -4277, 10, -4 }, { -17233, 10, -4 }, { -2448, 10, -4 }, { -35812, 10, -4 }, { -46431, 10, -4 }, { 82605, 10, -4 }, { -48772, 10, -4 }, { -47396, 10, -4 }, { -63387, 10, -4 }, { -63437, 10, -4 }, { -66409, 10, -4 }, { -39599, 10, -4 }, { -42323, 10, -4 }, { -3632, 10, -3 }, { -44219, 10, -4 }, { -64468, 10, -4 }, { -71899, 10, -4 }, { -59261, 10, -4 }, { -6739, 10, -3 }, { -57069, 10, -4 }, { -51041, 10, -4 }, { -33071, 10, -4 }, { -24939, 10, -4 }, { -14529, 10, -4 }, { -16271, 10, -4 }, { -6979, 10, -4 } }, y { { -44524, 10, -4 }, { 34798, 10, -4 }, { -4945, 10, -4 }, { 911, 10, -3 }, { 40926, 10, -4 }, { -18884, 10, -4 }, { -58578, 10, -4 }, { -34343, 10, -4 }, { -47146, 10, -4 }, { 22834, 10, -4 }, { -20011, 10, -4 }, { 1676, 10, -3 }, { 7481, 10, -4 }, { -2285, 10, -4 }, { 5928, 10, -4 }, { -35, 10, -2 }, { 2431, 10, -3 }, { 25329, 10, -4 }, { 16563, 10, -4 }, { -13041, 10, -4 }, { 1737, 10, -4 }, { -12063, 10, -4 }, { 1319, 10, -3 }, { -20796, 10, -4 }, { 4437, 10, -4 }, { 9074, 10, -4 }, { 32564, 10, -4 }, { -5821, 10, -4 }, { -12016, 10, -4 }, { 11638, 10, -4 }, { 1826, 10, -4 }, { 34859, 10, -4 }, { 45745, 10, -4 }, { 4248, 10, -3 }, { 35628, 10, -4 }, { 14059, 10, -4 }, { 579, 10, -4 }, { -6852, 10, -4 }, { -27706, 10, -4 }, { -18253, 10, -4 }, { -28603, 10, -4 }, { -30733, 10, -4 }, { -41757, 10, -4 }, { 13786, 10, -4 }, { -8429, 10, -4 }, { 11737, 10, -4 }, { 30951, 10, -4 }, { 31056, 10, -4 }, { 23201, 10, -4 }, { 11594, 10, -4 }, { -20584, 10, -4 }, { -1224, 10, -4 }, { -7103, 10, -4 }, { -18643, 10, -4 }, { 9029, 10, -4 }, { 16807, 10, -4 }, { -26598, 10, -4 }, { -28122, 10, -4 }, { 11595, 10, -4 }, { -2549, 10, -4 }, { 15918, 10, -4 }, { 4005, 10, -4 }, { 1522, 10, -4 }, { 27157, 10, -4 }, { 1188, 10, -4 }, { -13116, 10, -4 }, { -5775, 10, -4 }, { -19115, 10, -4 }, { -17901, 10, -4 }, { 16667, 10, -4 }, { 19632, 10, -4 }, { -5186, 10, -4 }, { 4005, 10, -3 }, { 40553, 10, -4 }, { 25523, 10, -4 }, { -11485, 10, -4 }, { 51361, 10, -4 }, { 52193, 10, -4 }, { 4425, 10, -3 }, { 52764, 10, -4 }, { 43205, 10, -4 }, { 2708, 10, -4 }, { 1978, 10, -3 }, { 12759, 10, -4 }, { 19159, 10, -4 }, { -5088, 10, -4 }, { 2674, 10, -4 }, { -8308, 10, -4 }, { -1387, 10, -4 }, { -21488, 10, -4 }, { -36973, 10, -4 }, { -2797, 10, -3 }, { -1497, 10, -3 }, { -11028, 10, -4 }, { -25616, 10, -4 }, { -39089, 10, -4 }, { -27152, 10, -4 }, { -33867, 10, -4 }, { -51146, 10, -4 }, { -3912, 10, -3 }, { -20178, 10, -4 }, { -66392, 10, -4 } }, z { { -6341, 10, -4 }, { 1191, 10, -4 }, { 24684, 10, -4 }, { 10734, 10, -4 }, { -16607, 10, -4 }, { -1407, 10, -4 }, { -193, 10, -4 }, { -4667, 10, -4 }, { -19236, 10, -4 }, { -2584, 10, -4 }, { 4555, 10, -4 }, { -641, 10, -4 }, { 9613, 10, -4 }, { 3151, 10, -4 }, { -4351, 10, -4 }, { -1127, 10, -3 }, { 9007, 10, -4 }, { -7669, 10, -4 }, { -13943, 10, -4 }, { -534, 10, -4 }, { 17711, 10, -4 }, { 13402, 10, -4 }, { 18271, 10, -4 }, { 7357, 10, -4 }, { -18146, 10, -4 }, { -11454, 10, -4 }, { 2549, 10, -4 }, { 8981, 10, -4 }, { -22487, 10, -4 }, { -8437, 10, -4 }, { 1478, 10, -4 }, { 12592, 10, -4 }, { -2764, 10, -4 }, { 6726, 10, -4 }, { -554, 10, -3 }, { -12436, 10, -4 }, { -6578, 10, -4 }, { -483, 10, -4 }, { 11143, 10, -4 }, { 14988, 10, -4 }, { -6903, 10, -4 }, { 1013, 10, -4 }, { 5526, 10, -4 }, { 16578, 10, -4 }, { -4114, 10, -4 }, { 3333, 10, -4 }, { 1547, 10, -3 }, { -15858, 10, -4 }, { -17471, 10, -4 }, { -22771, 10, -4 }, { -5828, 10, -4 }, { 27772, 10, -4 }, { 12883, 10, -4 }, { 1717, 10, -3 }, { 14855, 10, -4 }, { 28531, 10, -4 }, { 15289, 10, -4 }, { 659, 10, -4 }, { -2544, 10, -3 }, { -24009, 10, -4 }, { -19212, 10, -4 }, { -733, 10, -3 }, { -16654, 10, -4 }, { -5936, 10, -4 }, { 15593, 10, -4 }, { 15682, 10, -4 }, { -30789, 10, -4 }, { -26679, 10, -4 }, { -19016, 10, -4 }, { -13985, 10, -4 }, { -3147, 10, -4 }, { -3809, 10, -4 }, { -3946, 10, -4 }, { 21179, 10, -4 }, { 16666, 10, -4 }, { 31029, 10, -4 }, { 5126, 10, -4 }, { -6828, 10, -4 }, { -11004, 10, -4 }, { 4115, 10, -4 }, { 14261, 10, -4 }, { 16979, 10, -4 }, { 7097, 10, -4 }, { -20548, 10, -4 }, { -1665, 10, -3 }, { -14663, 10, -4 }, { 929, 10, -4 }, { -8465, 10, -4 }, { 7826, 10, -4 }, { 19392, 10, -4 }, { 15207, 10, -4 }, { 19698, 10, -4 }, { 10169, 10, -4 }, { 22465, 10, -4 }, { -8967, 10, -4 }, { -3764, 10, -4 }, { -15911, 10, -4 }, { -8607, 10, -4 }, { 6811, 10, -4 }, { 1494, 10, -3 }, { -9562, 10, -4 }, { -1509, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0440077400000066" }, { 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 { 1438674, 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 { 101679, 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 { "10462674 296 17623284292052636318", "10974685 15 18123486985166005293", "11285246 1 17985238989548392183", "11399939 17 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85 18050847715238589870" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 83185, 10, -2 }, { 1579, 10, -2 }, { 7, 10, 0 }, { 171, 10, -2 }, { 892, 10, -2 }, { 313, 10, -2 }, { -3, 10, -2 }, { -5, 10, -2 }, { 104, 10, -2 }, { -1014, 10, -2 }, { 99, 10, -2 }, { 72, 10, -2 }, { 7, 10, -2 }, { 35, 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 { 169367, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4884, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 102, 71, 78, 44, 72, 9, 64, 73, 7, 80, 15, 14, 26, 62, 4, 90, 38, 37, 56, 65, 18, 96, 87, 19, 12, 24, 34, 91, 79, 42, 76, 75, 52, 54, 22, 39, 17, 57, 50, 74, 33, 41, 92, 63, 77, 61, 6, 2, 70, 60, 95, 46, 31, 16, 101, 83, 23, 93, 40, 89, 69, 98, 32, 68, 55, 5, 94, 47, 53, 3, 100, 49, 67, 10, 48, 1, 99, 8, 25, 86, 28, 51, 35, 82, 84, 81, 88, 11, 43, 45, 66, 21, 97, 58, 85, 29, 13, 30, 20, 36, 59, 27 } } } } }, 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 { "29", "1 1.38", "10 -0.73", "101 0.4", "102 0.5", "11 -1.01", "18 0.28", "2 -0.68", "22 0.28", "3 -0.68", "31 0.28", "34 0.06", "35 0.57", "36 0.3", "38 0.5", "39 0.5", "4 -0.68", "40 0.5", "41 0.5", "42 0.28", "43 0.11", "5 -0.57", "6 -0.68", "7 -0.68", "73 0.4", "76 0.4", "8 -0.65", "82 0.4", "83 0.37", "9 -0.65" } }, { 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 { 152, 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 { "20", "1 10 donor", "1 11 cation", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 33 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 7 8 9 anion", "5 12 13 17 21 23 rings", "6 12 13 14 15 18 19 rings", "6 14 15 16 20 22 24 rings", "6 16 20 25 28 30 31 rings" } } }, count { heavy-atom 43, atom-chiral 12, atom-chiral-def 12, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }