PC-Compounds ::= { { id { id cid 70507909 }, 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 }, element { s, 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, 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, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 9, 11, 12, 41, 13, 16, 19, 16, 17, 9, 10, 13, 12, 17, 40, 12, 32, 11, 16, 33, 14, 15, 13, 34, 35, 36, 37, 38, 39, 18, 20, 42, 43, 21, 44, 45, 22, 23, 24, 25, 26, 46, 27, 47, 28, 48, 29, 49, 30, 50, 30, 51, 31, 52, 31, 53, 54, 55 }, order { single, single, single, single, double, single, single, double, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 12, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 16, bottom 11, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 9, bottom 8, below 13, 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 }, conformers { { x { { -10672, 10, -4 }, { -27259, 10, -4 }, { -8981, 10, -4 }, { 29635, 10, -4 }, { 25547, 10, -4 }, { -37241, 10, -4 }, { -944, 10, -4 }, { -31186, 10, -4 }, { -1073, 10, -3 }, { 8667, 10, -4 }, { 7292, 10, -4 }, { -21354, 10, -4 }, { -9879, 10, -4 }, { 15703, 10, -4 }, { 10262, 10, -4 }, { 22102, 10, -4 }, { -38359, 10, -4 }, { -47832, 10, -4 }, { 42818, 10, -4 }, { -45085, 10, -4 }, { 49792, 10, -4 }, { -5136, 10, -3 }, { -36264, 10, -4 }, { 5724, 10, -3 }, { 48826, 10, -4 }, { -48815, 10, -4 }, { -33718, 10, -4 }, { 63724, 10, -4 }, { 55309, 10, -4 }, { -39994, 10, -4 }, { 62758, 10, -4 }, { -8511, 10, -4 }, { 6, 10, -1 }, { 26407, 10, -4 }, { 13982, 10, -4 }, { 13528, 10, -4 }, { 4002, 10, -4 }, { 20712, 10, -4 }, { 8614, 10, -4 }, { -32928, 10, -4 }, { -33427, 10, -4 }, { -58015, 10, -4 }, { -47702, 10, -4 }, { 48402, 10, -4 }, { 42226, 10, -4 }, { -5824, 10, -3 }, { -31295, 10, -4 }, { 58047, 10, -4 }, { 43036, 10, -4 }, { -53696, 10, -4 }, { -26843, 10, -4 }, { 69518, 10, -4 }, { 54552, 10, -4 }, { -38009, 10, -4 }, { 67803, 10, -4 } }, y { { 22691, 10, -4 }, { 33477, 10, -4 }, { 7412, 10, -4 }, { 473, 10, -3 }, { 26619, 10, -4 }, { 3263, 10, -4 }, { 21335, 10, -4 }, { 15613, 10, -4 }, { 29642, 10, -4 }, { 13693, 10, -4 }, { 18024, 10, -4 }, { 24222, 10, -4 }, { 16076, 10, -4 }, { 30269, 10, -4 }, { 642, 10, -3 }, { 16046, 10, -4 }, { 5748, 10, -4 }, { -1618, 10, -4 }, { 559, 10, -3 }, { -16401, 10, -4 }, { -7558, 10, -4 }, { -25162, 10, -4 }, { -21333, 10, -4 }, { -9891, 10, -4 }, { -17447, 10, -4 }, { -38857, 10, -4 }, { -35026, 10, -4 }, { -22113, 10, -4 }, { -2967, 10, -3 }, { -43788, 10, -4 }, { -32004, 10, -4 }, { 40328, 10, -4 }, { 3113, 10, -4 }, { 27934, 10, -4 }, { 38784, 10, -4 }, { 3356, 10, -3 }, { -2321, 10, -4 }, { 3247, 10, -4 }, { 9247, 10, -4 }, { 16938, 10, -4 }, { 3875, 10, -3 }, { 107, 10, -4 }, { 265, 10, -3 }, { 13598, 10, -4 }, { 8045, 10, -4 }, { -21441, 10, -4 }, { -14599, 10, -4 }, { -2271, 10, -4 }, { -15757, 10, -4 }, { -45679, 10, -4 }, { -38866, 10, -4 }, { -23932, 10, -4 }, { -37374, 10, -4 }, { -54449, 10, -4 }, { -41522, 10, -4 } }, z { { 19987, 10, -4 }, { -15937, 10, -4 }, { -21302, 10, -4 }, { -1421, 10, -4 }, { -7565, 10, -4 }, { -18561, 10, -4 }, { -4022, 10, -4 }, { 119, 10, -4 }, { 3057, 10, -4 }, { 367, 10, -3 }, { 18425, 10, -4 }, { -6605, 10, -4 }, { -12901, 10, -4 }, { 22278, 10, -4 }, { 27941, 10, -4 }, { -2461, 10, -4 }, { -6583, 10, -4 }, { 2684, 10, -4 }, { -692, 10, -3 }, { 3498, 10, -4 }, { -5009, 10, -4 }, { -5358, 10, -4 }, { 13112, 10, -4 }, { 6552, 10, -4 }, { -14797, 10, -4 }, { -4601, 10, -4 }, { 13869, 10, -4 }, { 8325, 10, -4 }, { -13025, 10, -4 }, { 5014, 10, -4 }, { -1464, 10, -4 }, { 2313, 10, -4 }, { 2361, 10, -4 }, { 21924, 10, -4 }, { 15601, 10, -4 }, { 32511, 10, -4 }, { 25799, 10, -4 }, { 27019, 10, -4 }, { 38403, 10, -4 }, { 10052, 10, -4 }, { -10584, 10, -4 }, { -1033, 10, -4 }, { 12785, 10, -4 }, { -1912, 10, -4 }, { -17597, 10, -4 }, { -12903, 10, -4 }, { 20046, 10, -4 }, { 14259, 10, -4 }, { -23837, 10, -4 }, { -11499, 10, -4 }, { 21349, 10, -4 }, { 17328, 10, -4 }, { -20643, 10, -4 }, { 5603, 10, -4 }, { -83, 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 "0433DD8500000001" }, { 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 { 825505, 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 { 50776, 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 { "10074138 170 17057259747785132944", "11285246 1 18040726874055925714", "117089 54 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18114453505649782450", "4435113 14 18272651247028070858", "4461854 278 16246609010107518914", "44880168 125 18410009971027640571", "484985 159 18269844125180378105", "563151 248 18192737569479545121", "5951187 136 8067269095902235283", "6201320 221 16901867307801203151", "6371380 46 18270676464437120673", "7970288 3 18193839477646337015", "8863177 126 18412262857029981078", "9849439 229 10375333144547614723" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60251, 10, -2 }, { 1463, 10, -2 }, { 568, 10, -2 }, { 203, 10, -2 }, { 1458, 10, -2 }, { 343, 10, -2 }, { -69, 10, -2 }, { 2054, 10, -2 }, { 206, 10, -2 }, { -344, 10, -2 }, { -69, 10, -2 }, { -3, 10, -2 }, { -106, 10, -2 }, { 225, 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 { 128154, 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 { 3373, 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, 16, 35, 93, 69, 98, 52, 56, 139, 151, 175, 58, 97, 68, 183, 161, 70, 166, 92, 29, 154, 169, 164, 170, 6, 55, 127, 73, 26, 156, 177, 13, 182, 130, 150, 132, 118, 33, 72, 12, 138, 153, 172, 38, 185, 178, 11, 63, 196, 145, 80, 157, 51, 176, 87, 100, 179, 59, 126, 165, 3, 54, 81, 160, 110, 89, 125, 85, 146, 190, 37, 61, 99, 15, 122, 115, 152, 193, 77, 24, 65, 101, 79, 187, 53, 91, 18, 46, 143, 71, 75, 21, 158, 180, 14, 128, 199, 184, 47, 64, 197, 106, 149, 42, 96, 9, 19, 167, 137, 83, 148, 88, 45, 129, 144, 74, 124, 8, 188, 195, 48, 60, 113, 119, 168, 102, 140, 159, 4, 10, 31, 121, 76, 50, 171, 49, 43, 44, 107, 136, 173, 109, 20, 7, 116, 90, 163, 5, 189, 112, 62, 36, 2, 57, 141, 174, 194, 114, 27, 82, 40, 133, 191, 23, 155, 84, 17, 131, 186, 162, 108, 192, 198, 41, 147, 86, 67, 34, 78, 28, 123, 94, 120, 111, 105, 66, 30, 39, 135, 22, 104, 95, 103, 117, 134, 25, 142, 32, 181 } } } } }, 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 { "41", "1 -0.45", "10 0.36", "11 0.23", "12 0.54", "13 0.58", "16 0.66", "17 0.57", "18 0.2", "19 0.42", "2 -0.66", "20 -0.14", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.43", "40 0.37", "41 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.57", "7 -0.59", "8 -0.65", "9 0.44" } }, { 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 { 88, 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 { "10", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "3 11 14 15 hydrophobe", "6 20 22 23 26 27 30 rings", "6 21 24 25 28 29 31 rings", "7 1 7 9 10 11 12 13 rings" } } }, count { heavy-atom 31, 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 2 } } }