PC-Compounds ::= { { id { id cid 70628062 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 9, 38, 10, 39, 15, 51, 18, 24, 27, 63, 27, 8, 9, 12, 28, 10, 13, 29, 11, 30, 11, 31, 32, 33, 17, 34, 35, 14, 36, 15, 37, 16, 40, 18, 19, 20, 21, 41, 42, 43, 44, 45, 46, 47, 48, 49, 22, 50, 23, 52, 53, 25, 54, 55, 26, 56, 57, 27, 58, 59, 60, 61, 62 }, order { 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, double, 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, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 9, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 13, bottom 10, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 11, bottom 7, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 11, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 14, bottom 16, below 40, parity any, type tetrahedral }, planar { left 13, ltop 8, lbottom 36, right 14, rtop 37, rbottom 15, parity opposite, type planar }, planar { left 17, ltop 12, lbottom 41, right 21, rtop 22, rbottom 50, 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 }, conformers { { x { { -43475, 10, -4 }, { -36236, 10, -4 }, { 17122, 10, -4 }, { 39129, 10, -4 }, { 1953, 10, -3 }, { -489, 10, -4 }, { -24827, 10, -4 }, { -21047, 10, -4 }, { -4, 10, 0 }, { -3264, 10, -3 }, { -44497, 10, -4 }, { -17362, 10, -4 }, { -7776, 10, -4 }, { 2294, 10, -4 }, { 15658, 10, -4 }, { 2791, 10, -3 }, { -20836, 10, -4 }, { 27565, 10, -4 }, { 28478, 10, -4 }, { 40867, 10, -4 }, { -15461, 10, -4 }, { -4701, 10, -4 }, { -876, 10, -3 }, { 39084, 10, -4 }, { 225, 10, -3 }, { 51598, 10, -4 }, { 662, 10, -3 }, { -22794, 10, -4 }, { -21045, 10, -4 }, { -44837, 10, -4 }, { -3008, 10, -3 }, { -53739, 10, -4 }, { -46175, 10, -4 }, { -19032, 10, -4 }, { -6558, 10, -4 }, { -6314, 10, -4 }, { 756, 10, -4 }, { -53179, 10, -4 }, { -43687, 10, -4 }, { 15808, 10, -4 }, { -28688, 10, -4 }, { 18655, 10, -4 }, { 27083, 10, -4 }, { 28019, 10, -4 }, { 37785, 10, -4 }, { 20225, 10, -4 }, { 4982, 10, -3 }, { 41843, 10, -4 }, { 4103, 10, -3 }, { -19024, 10, -4 }, { 9736, 10, -4 }, { 4001, 10, -4 }, { -127, 10, -3 }, { -11673, 10, -4 }, { -17645, 10, -4 }, { 30226, 10, -4 }, { 38852, 10, -4 }, { -121, 10, -3 }, { 10961, 10, -4 }, { 60552, 10, -4 }, { 52048, 10, -4 }, { 51889, 10, -4 }, { 22341, 10, -4 } }, y { { -7797, 10, -4 }, { -32443, 10, -4 }, { -37908, 10, -4 }, { -1885, 10, -4 }, { 27824, 10, -4 }, { 17583, 10, -4 }, { -121, 10, -4 }, { -14513, 10, -4 }, { -1087, 10, -4 }, { -18985, 10, -4 }, { -9705, 10, -4 }, { 4981, 10, -4 }, { -1564, 10, -3 }, { -23235, 10, -4 }, { -24386, 10, -4 }, { -20476, 10, -4 }, { 18802, 10, -4 }, { -5494, 10, -4 }, { -28834, 10, -4 }, { -23281, 10, -4 }, { 30396, 10, -4 }, { 31354, 10, -4 }, { 39562, 10, -4 }, { 1193, 10, -3 }, { 40751, 10, -4 }, { 15143, 10, -4 }, { 27465, 10, -4 }, { 6601, 10, -4 }, { -20814, 10, -4 }, { 8732, 10, -4 }, { -18414, 10, -4 }, { -15198, 10, -4 }, { -3203, 10, -4 }, { -1843, 10, -4 }, { 4323, 10, -4 }, { -9836, 10, -4 }, { -29168, 10, -4 }, { -8284, 10, -4 }, { -34775, 10, -4 }, { -18124, 10, -4 }, { 19331, 10, -4 }, { -3319, 10, -4 }, { 629, 10, -4 }, { -39567, 10, -4 }, { -27059, 10, -4 }, { -26403, 10, -4 }, { -20566, 10, -4 }, { -33889, 10, -4 }, { -17549, 10, -4 }, { 39674, 10, -4 }, { -39856, 10, -4 }, { 36137, 10, -4 }, { 21495, 10, -4 }, { 4966, 10, -3 }, { 35003, 10, -4 }, { 14269, 10, -4 }, { 1795, 10, -3 }, { 47005, 10, -4 }, { 45628, 10, -4 }, { 1275, 10, -3 }, { 9121, 10, -4 }, { 25728, 10, -4 }, { 19267, 10, -4 } }, z { { -17956, 10, -4 }, { 6131, 10, -4 }, { 13399, 10, -4 }, { -11256, 10, -4 }, { 26324, 10, -4 }, { 23311, 10, -4 }, { -4027, 10, -4 }, { -108, 10, -4 }, { -5897, 10, -4 }, { 8999, 10, -4 }, { 5896, 10, -4 }, { -16298, 10, -4 }, { 6629, 10, -4 }, { 2065, 10, -4 }, { 8938, 10, -4 }, { 45, 10, -4 }, { -21077, 10, -4 }, { -3811, 10, -4 }, { -12914, 10, -4 }, { 8012, 10, -4 }, { -16985, 10, -4 }, { -6565, 10, -4 }, { 5754, 10, -4 }, { -14582, 10, -4 }, { 16335, 10, -4 }, { -22472, 10, -4 }, { 22108, 10, -4 }, { 4441, 10, -4 }, { -9123, 10, -4 }, { -5887, 10, -4 }, { 19645, 10, -4 }, { 3829, 10, -4 }, { 14568, 10, -4 }, { -24746, 10, -4 }, { -14551, 10, -4 }, { 15707, 10, -4 }, { -691, 10, -3 }, { -18339, 10, -4 }, { 11929, 10, -4 }, { 17954, 10, -4 }, { -28596, 10, -4 }, { -9824, 10, -4 }, { 5286, 10, -4 }, { -10762, 10, -4 }, { -18427, 10, -4 }, { -19688, 10, -4 }, { 2308, 10, -4 }, { 10567, 10, -4 }, { 17351, 10, -4 }, { -21381, 10, -4 }, { 19421, 10, -4 }, { -11243, 10, -4 }, { -3336, 10, -4 }, { 2604, 10, -4 }, { 10313, 10, -4 }, { -20596, 10, -4 }, { -5428, 10, -4 }, { 24634, 10, -4 }, { 11804, 10, -4 }, { -16641, 10, -4 }, { -31607, 10, -4 }, { -25204, 10, -4 }, { 30212, 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 "0435B2DE00000001" }, { 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 { 520814, 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 { 66032, 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 { "12522641 24 17912664681069992259", "12539773 59 17263534648826510228", "12788726 201 18056486053820798849", "13402501 40 18193841681033105612", "13947920 24 18117856606013023548", "14932702 115 18409168770668856828", "19319366 153 16828385257429651681", "19930381 70 18042131023270917647", "23559900 14 17896592895245591218", "35225 105 17478651959822683420", "469060 322 17825409387302448993", "50150288 127 17557172547923566432", "5283178 26 17764572605858359544", "6287921 2 17691969679922708187" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52043, 10, -2 }, { 82, 10, -1 }, { 577, 10, -2 }, { 235, 10, -2 }, { 336, 10, -2 }, { 298, 10, -2 }, { 41, 10, -2 }, { -409, 10, -2 }, { -403, 10, -2 }, { 49, 10, -2 }, { 253, 10, -2 }, { 76, 10, -2 }, { 237, 10, -2 }, { -4, 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 { 1022775, 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 { 3124, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 117, 222, 161, 266, 283, 274, 70, 281, 135, 197, 96, 20, 201, 173, 14, 211, 170, 212, 237, 227, 213, 205, 64, 75, 187, 15, 240, 185, 122, 242, 228, 169, 272, 154, 119, 200, 207, 221, 5, 270, 238, 17, 147, 126, 24, 279, 150, 51, 59, 87, 230, 198, 210, 184, 248, 176, 149, 49, 141, 214, 226, 8, 82, 276, 247, 63, 102, 183, 3, 260, 30, 250, 261, 123, 101, 103, 18, 35, 245, 77, 93, 16, 255, 163, 285, 262, 46, 168, 273, 263, 41, 129, 86, 79, 253, 287, 249, 271, 286, 232, 275, 220, 42, 145, 152, 195, 278, 65, 69, 269, 142, 97, 66, 107, 153, 144, 76, 189, 33, 174, 277, 209, 71, 91, 196, 83, 78, 127, 259, 25, 225, 131, 159, 224, 100, 80, 251, 282, 236, 31, 202, 74, 167, 158, 113, 172, 140, 26, 62, 137, 89, 235, 121, 217, 186, 234, 243, 114, 125, 218, 4, 223, 54, 48, 192, 115, 138, 52, 99, 181, 34, 68, 7, 148, 239, 45, 166, 136, 55, 204, 244, 194, 56, 190, 105, 143, 47, 241, 84, 94, 106, 179, 199, 109, 188, 280, 38, 88, 130, 61, 6, 219, 139, 37, 134, 155, 92, 57, 95, 67, 180, 215, 72, 175, 118, 2, 231, 257, 32, 256, 206, 265, 284, 60, 85, 229, 50, 162, 23, 27, 104, 246, 120, 151, 264, 132, 11, 12, 208, 252, 98, 178, 164, 171, 110, 58, 40, 160, 268, 191, 267, 13, 108, 39, 112, 21, 10, 157, 254, 177, 19, 156, 165, 182, 128, 203, 193, 233, 44, 216, 111, 9, 22, 146, 90, 116, 124, 53, 43, 133, 81, 28, 29, 258, 73, 36 } } } } }, 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 { "28", "1 -0.68", "10 0.28", "12 0.14", "13 -0.29", "14 -0.29", "15 0.42", "17 -0.29", "18 0.28", "2 -0.68", "21 -0.29", "22 0.14", "24 0.28", "25 0.06", "27 0.66", "3 -0.68", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.56", "41 0.15", "5 -0.65", "50 0.15", "51 0.4", "6 -0.57", "63 0.5", "8 0.14", "9 0.28" } }, { 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 { 13, 10, 0 } }, { 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 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 16 19 20 hydrophobe", "3 5 6 27 anion", "4 21 22 23 25 hydrophobe", "5 7 8 9 10 11 rings" } } }, count { heavy-atom 27, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }