PC-Compounds ::= { { id { id cid 52947240 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 5, 15, 19, 6, 13, 14, 7, 18, 19, 8, 9, 11, 7, 10, 27, 8, 28, 29, 30, 10, 31, 32, 33, 34, 12, 35, 36, 15, 37, 38, 16, 39, 40, 17, 41, 42, 43, 44, 17, 45, 46, 47, 48, 49, 50, 51, 20, 21, 52, 53, 22, 23, 24, 54, 25, 55, 26, 56, 26, 57, 58 }, order { 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 8, bottom 9, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 10, bottom 7, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 8, bottom 6, below 28, 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 }, conformers { { x { { 41245, 10, -4 }, { -10915, 10, -4 }, { 11192, 10, -4 }, { 295, 10, -4 }, { 3115, 10, -3 }, { 14001, 10, -4 }, { 13463, 10, -4 }, { 1744, 10, -3 }, { 31577, 10, -4 }, { 27722, 10, -4 }, { 3471, 10, -3 }, { 41575, 10, -4 }, { -3109, 10, -4 }, { 15485, 10, -4 }, { 49055, 10, -4 }, { -3938, 10, -4 }, { 8262, 10, -4 }, { -36, 10, -3 }, { -11145, 10, -4 }, { -2423, 10, -3 }, { -3619, 10, -3 }, { -43358, 10, -4 }, { -40077, 10, -4 }, { -54416, 10, -4 }, { -51133, 10, -4 }, { -58303, 10, -4 }, { 6825, 10, -4 }, { 20661, 10, -4 }, { 17567, 10, -4 }, { 10016, 10, -4 }, { 24828, 10, -4 }, { 41699, 10, -4 }, { 28011, 10, -4 }, { 35469, 10, -4 }, { 26078, 10, -4 }, { 41865, 10, -4 }, { 34132, 10, -4 }, { 48145, 10, -4 }, { -9095, 10, -4 }, { -7405, 10, -4 }, { 26282, 10, -4 }, { 12147, 10, -4 }, { 58795, 10, -4 }, { 50621, 10, -4 }, { -13264, 10, -4 }, { -3456, 10, -4 }, { 14634, 10, -4 }, { 5409, 10, -4 }, { 475, 10, -3 }, { -10418, 10, -4 }, { 4937, 10, -4 }, { -25995, 10, -4 }, { -23452, 10, -4 }, { -4041, 10, -3 }, { -34558, 10, -4 }, { -59993, 10, -4 }, { -54157, 10, -4 }, { -66909, 10, -4 } }, y { { -10388, 10, -4 }, { -6373, 10, -4 }, { 2426, 10, -3 }, { -73, 10, -4 }, { -13476, 10, -4 }, { 10936, 10, -4 }, { 534, 10, -4 }, { -13412, 10, -4 }, { -2906, 10, -4 }, { 11002, 10, -4 }, { -27373, 10, -4 }, { -33814, 10, -4 }, { 26568, 10, -4 }, { 34805, 10, -4 }, { -22129, 10, -4 }, { 41685, 10, -4 }, { 47101, 10, -4 }, { 3189, 10, -4 }, { -3573, 10, -4 }, { -3747, 10, -4 }, { -7239, 10, -4 }, { 285, 10, -3 }, { -20557, 10, -4 }, { -381, 10, -4 }, { -23789, 10, -4 }, { -137, 10, -2 }, { 8433, 10, -4 }, { 3438, 10, -4 }, { -20237, 10, -4 }, { -17398, 10, -4 }, { -5801, 10, -4 }, { -2301, 10, -4 }, { 17499, 10, -4 }, { 14535, 10, -4 }, { -33063, 10, -4 }, { -26633, 10, -4 }, { -37591, 10, -4 }, { -42107, 10, -4 }, { 23478, 10, -4 }, { 2234, 10, -3 }, { 36619, 10, -4 }, { 32968, 10, -4 }, { -20776, 10, -4 }, { -23212, 10, -4 }, { 45631, 10, -4 }, { 44619, 10, -4 }, { 52669, 10, -4 }, { 53897, 10, -4 }, { -4798, 10, -4 }, { 4167, 10, -4 }, { 12596, 10, -4 }, { 6155, 10, -4 }, { -10974, 10, -4 }, { 13261, 10, -4 }, { -28507, 10, -4 }, { 7473, 10, -4 }, { -3416, 10, -3 }, { -16216, 10, -4 } }, z { { 4545, 10, -4 }, { -6704, 10, -4 }, { 586, 10, -4 }, { 12738, 10, -4 }, { -5312, 10, -4 }, { -4552, 10, -4 }, { 6774, 10, -4 }, { 1696, 10, -4 }, { -16415, 10, -4 }, { -1136, 10, -3 }, { -10652, 10, -4 }, { 114, 10, -3 }, { 2598, 10, -4 }, { -8596, 10, -4 }, { 7132, 10, -4 }, { 4099, 10, -4 }, { -3287, 10, -4 }, { 26994, 10, -4 }, { 5314, 10, -4 }, { 13076, 10, -4 }, { 4564, 10, -4 }, { -187, 10, -3 }, { 3131, 10, -4 }, { -9737, 10, -4 }, { -4735, 10, -4 }, { -11168, 10, -4 }, { -12468, 10, -4 }, { 14558, 10, -4 }, { 10297, 10, -4 }, { -5297, 10, -4 }, { -2457, 10, -3 }, { -2061, 10, -3 }, { -20179, 10, -4 }, { -4422, 10, -4 }, { -14233, 10, -4 }, { -1894, 10, -3 }, { 8241, 10, -4 }, { -1613, 10, -4 }, { -6066, 10, -4 }, { 11633, 10, -4 }, { -8481, 10, -4 }, { -18896, 10, -4 }, { 231, 10, -3 }, { 179, 10, -2 }, { -61, 10, -4 }, { 14655, 10, -4 }, { 3685, 10, -4 }, { -11382, 10, -4 }, { 32467, 10, -4 }, { 31028, 10, -4 }, { 28809, 10, -4 }, { 17435, 10, -4 }, { 21287, 10, -4 }, { -856, 10, -4 }, { 8076, 10, -4 }, { -14753, 10, -4 }, { -5856, 10, -4 }, { -17296, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327E92800000001" }, { 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 { 739185, 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 { 3553, 10, -2 } }, { urn { label "Fingerprint", name "Shape", 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name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2873, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 109, 123, 39, 193, 147, 120, 130, 72, 100, 77, 96, 64, 165, 138, 68, 192, 175, 12, 178, 99, 20, 60, 154, 115, 177, 103, 180, 10, 182, 108, 50, 63, 172, 161, 58, 164, 125, 132, 54, 167, 143, 128, 188, 186, 140, 43, 83, 137, 51, 124, 94, 149, 191, 183, 97, 153, 80, 75, 190, 29, 91, 146, 114, 113, 66, 136, 174, 116, 62, 156, 168, 157, 170, 184, 90, 69, 151, 13, 33, 40, 21, 148, 144, 152, 179, 131, 74, 3, 158, 155, 139, 187, 185, 133, 162, 121, 126, 27, 173, 17, 150, 176, 7, 87, 81, 181, 30, 26, 55, 118, 84, 44, 32, 98, 73, 67, 166, 24, 135, 127, 119, 160, 79, 56, 25, 46, 101, 47, 104, 110, 78, 141, 48, 34, 35, 82, 59, 171, 159, 89, 163, 112, 15, 2, 9, 52, 129, 8, 45, 65, 57, 88, 4, 49, 31, 70, 169, 6, 16, 28, 122, 42, 5, 95, 36, 93, 117, 71, 19, 145, 14, 18, 76, 142, 102, 38, 105, 53, 106, 111, 189, 22, 86, 11, 92, 85, 61, 23, 37, 41, 134, 107 } } } } }, 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 { "24", "1 -0.56", "13 0.27", "14 0.27", "15 0.28", "18 0.3", "19 0.57", "2 -0.57", "20 0.2", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.81", "4 -0.66", "5 0.28", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.27", "7 0.3" } }, { 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 { 78, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "5 1 5 11 12 15 rings", "5 3 13 14 16 17 rings", "6 21 22 23 24 25 26 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 26, 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 1 } } }