PC-Compounds ::= { { id { id cid 71228285 }, 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 }, element { s, o, o, o, o, o, 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, 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, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31 }, aid2 { 29, 30, 9, 46, 14, 16, 50, 21, 22, 21, 28, 30, 9, 11, 12, 32, 10, 33, 14, 17, 34, 15, 35, 36, 13, 37, 14, 16, 18, 38, 39, 19, 40, 41, 42, 43, 20, 44, 45, 21, 47, 48, 24, 49, 23, 25, 51, 24, 52, 53, 54, 26, 27, 55, 56, 57, 28, 58, 29, 59, 31, 60, 61, 62 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, single, 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, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 12, below 32, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 10, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 17, bottom 14, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 19, bottom 13, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 5, top 23, bottom 25, below 51, parity clockwise, type tetrahedral }, planar { left 20, ltop 18, lbottom 49, right 24, rtop 23, rbottom 54, parity same, type planar }, planar { left 25, ltop 22, lbottom 26, right 27, rtop 58, rbottom 28, 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 }, conformers { { x { { 78401, 10, -4 }, { -54142, 10, -4 }, { -51039, 10, -4 }, { -23983, 10, -4 }, { 8113, 10, -4 }, { -2599, 10, -4 }, { 59568, 10, -4 }, { -36864, 10, -4 }, { -51691, 10, -4 }, { -56015, 10, -4 }, { -32265, 10, -4 }, { -28227, 10, -4 }, { -32151, 10, -4 }, { -46723, 10, -4 }, { -17617, 10, -4 }, { -22998, 10, -4 }, { -56709, 10, -4 }, { -13148, 10, -4 }, { -8041, 10, -4 }, { -11559, 10, -4 }, { -791, 10, -4 }, { 16574, 10, -4 }, { 11672, 10, -4 }, { -934, 10, -4 }, { 30396, 10, -4 }, { 31625, 10, -4 }, { 40527, 10, -4 }, { 5446, 10, -3 }, { 63169, 10, -4 }, { 72108, 10, -4 }, { 80883, 10, -4 }, { -35973, 10, -4 }, { -57881, 10, -4 }, { -6596, 10, -3 }, { -33908, 10, -4 }, { -38739, 10, -4 }, { -17722, 10, -4 }, { -10814, 10, -4 }, { -16294, 10, -4 }, { -26725, 10, -4 }, { -46867, 10, -4 }, { -63354, 10, -4 }, { -6059, 10, -3 }, { -3606, 10, -4 }, { -20225, 10, -4 }, { -63681, 10, -4 }, { -2823, 10, -4 }, { -6904, 10, -4 }, { -19809, 10, -4 }, { -21978, 10, -4 }, { 1651, 10, -3 }, { 19328, 10, -4 }, { 10059, 10, -4 }, { -138, 10, -3 }, { 33987, 10, -4 }, { 3929, 10, -3 }, { 22375, 10, -4 }, { 38367, 10, -4 }, { 61441, 10, -4 }, { 844, 10, -2 }, { 89576, 10, -4 }, { 75461, 10, -4 } }, y { { -12409, 10, -4 }, { 9695, 10, -4 }, { -25996, 10, -4 }, { -32983, 10, -4 }, { -5227, 10, -4 }, { -17951, 10, -4 }, { 4938, 10, -4 }, { 1327, 10, -3 }, { 1009, 10, -3 }, { -3269, 10, -4 }, { 25758, 10, -4 }, { 1202, 10, -4 }, { -1163, 10, -3 }, { -14528, 10, -4 }, { 30259, 10, -4 }, { -2346, 10, -3 }, { -2915, 10, -4 }, { 34851, 10, -4 }, { -20649, 10, -4 }, { 24109, 10, -4 }, { -14615, 10, -4 }, { 132, 10, -3 }, { 15695, 10, -4 }, { 16137, 10, -4 }, { 1531, 10, -4 }, { 898, 10, -3 }, { -4512, 10, -4 }, { -5229, 10, -4 }, { -15499, 10, -4 }, { 2213, 10, -4 }, { 10826, 10, -4 }, { 15582, 10, -4 }, { 18215, 10, -4 }, { -5776, 10, -4 }, { 24067, 10, -4 }, { 34185, 10, -4 }, { 333, 10, -3 }, { 22588, 10, -4 }, { 38837, 10, -4 }, { -28509, 10, -4 }, { -1389, 10, -4 }, { 5087, 10, -4 }, { -12398, 10, -4 }, { 40183, 10, -4 }, { 42321, 10, -4 }, { 8313, 10, -4 }, { -30027, 10, -4 }, { -14064, 10, -4 }, { 23107, 10, -4 }, { -284, 10, -2 }, { -4246, 10, -4 }, { 21273, 10, -4 }, { 20838, 10, -4 }, { 9304, 10, -4 }, { 19512, 10, -4 }, { 4703, 10, -4 }, { 8574, 10, -4 }, { -9882, 10, -4 }, { -24408, 10, -4 }, { 5502, 10, -4 }, { 14197, 10, -4 }, { 19722, 10, -4 } }, z { { 561, 10, -4 }, { 18509, 10, -4 }, { 3917, 10, -4 }, { -3191, 10, -4 }, { 2254, 10, -4 }, { -13766, 10, -4 }, { 4118, 10, -4 }, { 1725, 10, -4 }, { 4421, 10, -4 }, { -17, 10, -2 }, { 9611, 10, -4 }, { 4333, 10, -4 }, { 477, 10, -3 }, { 2637, 10, -4 }, { 8094, 10, -4 }, { 744, 10, -3 }, { -1694, 10, -3 }, { -5824, 10, -4 }, { 9787, 10, -4 }, { -16184, 10, -4 }, { -2135, 10, -4 }, { -7463, 10, -4 }, { -993, 10, -3 }, { -18117, 10, -4 }, { -1734, 10, -4 }, { 11277, 10, -4 }, { -8231, 10, -4 }, { -3713, 10, -4 }, { -669, 10, -3 }, { 697, 10, -3 }, { 15193, 10, -4 }, { -8938, 10, -4 }, { 419, 10, -4 }, { 2231, 10, -4 }, { 20336, 10, -4 }, { 6848, 10, -4 }, { 5765, 10, -4 }, { 11941, 10, -4 }, { 14834, 10, -4 }, { 16441, 10, -4 }, { -21488, 10, -4 }, { -20355, 10, -4 }, { -20823, 10, -4 }, { -4811, 10, -4 }, { -9631, 10, -4 }, { 19794, 10, -4 }, { 12059, 10, -4 }, { 18483, 10, -4 }, { -23213, 10, -4 }, { -11531, 10, -4 }, { -16924, 10, -4 }, { -15476, 10, -4 }, { -396, 10, -4 }, { -26581, 10, -4 }, { 945, 10, -3 }, { 17801, 10, -4 }, { 17127, 10, -4 }, { -17447, 10, -4 }, { -12568, 10, -4 }, { 2409, 10, -3 }, { 9456, 10, -4 }, { 18563, 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 "043EDB7D00000003" }, { 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 { 533684, 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 { 50753, 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 { "10 15 18201150032344675760", "100830 39 18411418376391985256", "10670039 82 18409726231632299171", "10838868 229 17974559205633474602", 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17775008994187973711", "3383291 50 18260837037468927323", "392239 28 18202291290132013537", "397830 11 18412258429441431988", "4073 2 18262522606617612034", "5171179 24 17838913528922643606", "552612 73 18201147871792042464", "59755656 215 18410011001297779710", "6328613 192 18261120720316751308", "6376802 137 18131358526775332145", "7226269 152 18260548930676828843", "9953998 17 18271808986413302969" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60749, 10, -2 }, { 1879, 10, -2 }, { 33, 10, -1 }, { 141, 10, -2 }, { 3464, 10, -2 }, { 66, 10, -2 }, { -16, 10, -2 }, { -36, 10, -1 }, { 44, 10, -1 }, { -39, 10, -1 }, { 0, 10, 0 }, { -35, 10, -2 }, { 52, 10, -2 }, { 6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 124964, 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 { 3504, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 111, 8, 155, 145, 186, 82, 175, 121, 26, 182, 90, 190, 133, 78, 177, 94, 160, 126, 50, 64, 135, 194, 85, 72, 62, 136, 174, 40, 96, 24, 17, 129, 19, 189, 22, 163, 154, 79, 138, 76, 100, 102, 188, 51, 6, 146, 59, 61, 139, 67, 108, 49, 69, 5, 74, 15, 120, 172, 123, 101, 103, 195, 75, 187, 60, 153, 192, 35, 84, 128, 114, 83, 20, 122, 21, 168, 98, 77, 191, 28, 9, 37, 107, 147, 13, 110, 11, 169, 164, 66, 43, 167, 41, 178, 104, 117, 33, 141, 116, 193, 92, 54, 142, 2, 179, 52, 10, 149, 91, 159, 176, 132, 151, 58, 44, 55, 93, 165, 131, 181, 38, 113, 42, 87, 46, 80, 156, 134, 88, 150, 140, 30, 171, 127, 148, 125, 53, 124, 32, 31, 118, 63, 161, 18, 56, 184, 162, 89, 143, 173, 16, 144, 4, 12, 23, 185, 86, 65, 81, 25, 158, 34, 14, 99, 48, 152, 112, 70, 109, 47, 27, 7, 157, 137, 115, 57, 71, 97, 106, 36, 170, 166, 180, 39, 1, 95, 130, 105, 119, 73, 183, 29, 68, 45 } } } } }, 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 { "35", "1 -0.08", "10 0.06", "12 -0.29", "13 -0.12", "14 0.49", "16 0.42", "18 0.14", "19 0.06", "2 -0.68", "20 -0.29", "21 0.66", "22 0.42", "23 0.14", "24 -0.29", "25 -0.28", "26 0.14", "27 -0.1", "28 0.18", "29 -0.11", "3 -0.57", "30 0.2", "31 0.18", "37 0.15", "4 -0.68", "46 0.4", "49 0.15", "5 -0.43", "50 0.4", "54 0.15", "58 0.15", "59 0.15", "6 -0.57", "7 -0.57", "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 { 4, 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 { "10", "1 2 acceptor", "1 2 donor", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "5 1 7 28 29 30 rings", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 31, 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 10 } } }