PC-Compounds ::= { { id { id cid 67923067 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 22, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 13, 15, 12, 38, 14, 39, 16, 41, 13, 17, 18, 18, 19, 17, 21, 21, 23, 46, 20, 21, 20, 48, 49, 26, 27, 50, 13, 14, 32, 33, 15, 34, 16, 35, 36, 37, 19, 40, 20, 23, 24, 42, 43, 44, 45, 25, 27, 26, 28, 29, 47, 30, 51, 31, 52, 31, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, 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, double, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 32, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 5, bottom 12, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 12, bottom 15, below 34, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 16, below 35, parity clockwise, 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 }, conformers { { x { { 2286, 10, -3 }, { 35918, 10, -4 }, { 573, 10, -3 }, { 111, 10, -3 }, { 3493, 10, -3 }, { 45373, 10, -4 }, { 12486, 10, -4 }, { -7514, 10, -4 }, { 11451, 10, -4 }, { 30588, 10, -4 }, { -45318, 10, -4 }, { 28425, 10, -4 }, { 32896, 10, -4 }, { 13835, 10, -4 }, { 13421, 10, -4 }, { -12, 10, -3 }, { 25463, 10, -4 }, { 46718, 10, -4 }, { 32138, 10, -4 }, { 24634, 10, -4 }, { 6272, 10, -4 }, { -30162, 10, -4 }, { -15566, 10, -4 }, { -3615, 10, -3 }, { -38175, 10, -4 }, { -43938, 10, -4 }, { -40638, 10, -4 }, { -35652, 10, -4 }, { -47316, 10, -4 }, { -38979, 10, -4 }, { -44721, 10, -4 }, { 29935, 10, -4 }, { 42494, 10, -4 }, { 10335, 10, -4 }, { 17243, 10, -4 }, { -7546, 10, -4 }, { -365, 10, -3 }, { 4524, 10, -3 }, { 6714, 10, -4 }, { 55894, 10, -4 }, { -7687, 10, -4 }, { -36083, 10, -4 }, { -30978, 10, -4 }, { -11931, 10, -4 }, { -14989, 10, -4 }, { -11345, 10, -4 }, { -40923, 10, -4 }, { 40424, 10, -4 }, { 24921, 10, -4 }, { -49219, 10, -4 }, { -31162, 10, -4 }, { -51783, 10, -4 }, { -37033, 10, -4 }, { -47217, 10, -4 } }, y { { 20119, 10, -4 }, { 35934, 10, -4 }, { 16245, 10, -4 }, { 29536, 10, -4 }, { 2319, 10, -4 }, { -17027, 10, -4 }, { -5838, 10, -4 }, { -17421, 10, -4 }, { -30177, 10, -4 }, { -43561, 10, -4 }, { -9582, 10, -4 }, { 23967, 10, -4 }, { 1724, 10, -3 }, { 27325, 10, -4 }, { 29448, 10, -4 }, { 27318, 10, -4 }, { -7419, 10, -4 }, { -3943, 10, -4 }, { -19338, 10, -4 }, { -31022, 10, -4 }, { -1782, 10, -3 }, { -25593, 10, -4 }, { -29178, 10, -4 }, { -16615, 10, -4 }, { -2565, 10, -4 }, { 1597, 10, -4 }, { -20638, 10, -4 }, { 7041, 10, -4 }, { 14938, 10, -4 }, { 20423, 10, -4 }, { 24288, 10, -4 }, { 17613, 10, -4 }, { 21043, 10, -4 }, { 36186, 10, -4 }, { 3942, 10, -3 }, { 34258, 10, -4 }, { 1705, 10, -3 }, { 33373, 10, -4 }, { 14997, 10, -4 }, { 1525, 10, -4 }, { 28139, 10, -4 }, { -34811, 10, -4 }, { -20758, 10, -4 }, { -35616, 10, -4 }, { -34931, 10, -4 }, { -8265, 10, -4 }, { -30361, 10, -4 }, { -4422, 10, -3 }, { -51904, 10, -4 }, { -9615, 10, -4 }, { 4224, 10, -4 }, { 17958, 10, -4 }, { 27878, 10, -4 }, { 34738, 10, -4 } }, z { { 10913, 10, -4 }, { -1408, 10, -3 }, { -13379, 10, -4 }, { 25888, 10, -4 }, { -517, 10, -4 }, { -4208, 10, -4 }, { 3924, 10, -4 }, { 758, 10, -3 }, { 2451, 10, -4 }, { -2766, 10, -4 }, { -18195, 10, -4 }, { -12071, 10, -4 }, { 969, 10, -4 }, { -9665, 10, -4 }, { 5409, 10, -4 }, { 11931, 10, -4 }, { 915, 10, -4 }, { -3591, 10, -4 }, { -1412, 10, -4 }, { -553, 10, -4 }, { 4473, 10, -4 }, { 1131, 10, -3 }, { 8555, 10, -4 }, { 757, 10, -4 }, { 1742, 10, -4 }, { -10279, 10, -4 }, { -11611, 10, -4 }, { 11737, 10, -4 }, { -12815, 10, -4 }, { 934, 10, -3 }, { -2754, 10, -4 }, { -20863, 10, -4 }, { 4659, 10, -4 }, { -15051, 10, -4 }, { 7941, 10, -4 }, { 788, 10, -3 }, { 10603, 10, -4 }, { -15139, 10, -4 }, { -22971, 10, -4 }, { -5276, 10, -4 }, { 2979, 10, -3 }, { 1191, 10, -3 }, { 21124, 10, -4 }, { 16652, 10, -4 }, { -772, 10, -4 }, { 9601, 10, -4 }, { -16328, 10, -4 }, { -5011, 10, -4 }, { -2086, 10, -4 }, { -27517, 10, -4 }, { 21217, 10, -4 }, { -22228, 10, -4 }, { 17005, 10, -4 }, { -4406, 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 "040C6C7B00000001" }, { 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 { 712882, 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 { 96657, 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 14437242024659327291", "10815517 723 17621889686391216042", "11136131 41 18188479281731188472", "11513181 2 17269194952271747829", "11578080 2 13553771671398021574", "12422481 6 18043510898144233888", "13533116 47 18341044212155270751", "13615921 28 18059563660361397013", "14114211 80 17329464003448614571", "14117953 113 17331396468128055221", "14251764 38 18262799686940061863", "14395042 70 15473449515468495289", "14466204 15 18336539499878520322", "14790565 3 18118977021209400508", "15064981 194 18409739469755499895", "15081414 286 18265064539339116846", "15210252 30 18188777145765225054", "1601671 61 18408605834132768582", "20567600 299 18342453755195708202", "20764821 26 18409174337125313425", "21585483 110 17613431139661239693", "21860390 5 18341614780827456630", "221357 26 18341046406630760163", "22749437 52 18262513827165784221", "23536364 44 18125472866833325164", "23559900 14 18412254047556165531", "350125 39 18335431188100027507", "463206 1 18342179921208975809", "46939830 39 17677347008892173638", "5081480 168 17269793168070411095", "508706 21 18114454630783098469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57962, 10, -2 }, { 1038, 10, -2 }, { 526, 10, -2 }, { 146, 10, -2 }, { 523, 10, -2 }, { 61, 10, -2 }, { 18, 10, -2 }, { 14, 10, -2 }, { -328, 10, -2 }, { -313, 10, -2 }, { 37, 10, -2 }, { 93, 10, -2 }, { -95, 10, -2 }, { -43, 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 { 1277859, 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 { 3084, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 26, 76, 124, 56, 141, 149, 34, 109, 21, 164, 180, 15, 137, 11, 73, 163, 169, 121, 40, 61, 138, 50, 98, 30, 82, 10, 64, 179, 155, 176, 24, 38, 102, 47, 147, 8, 134, 153, 104, 75, 125, 143, 69, 120, 17, 178, 74, 167, 32, 118, 154, 79, 2, 171, 92, 165, 117, 65, 159, 162, 46, 110, 170, 158, 48, 18, 3, 105, 16, 168, 85, 95, 72, 39, 173, 160, 55, 135, 31, 131, 53, 103, 123, 166, 172, 107, 144, 58, 122, 12, 68, 142, 157, 174, 87, 156, 115, 14, 97, 128, 83, 80, 70, 111, 145, 136, 27, 60, 90, 43, 119, 106, 88, 100, 91, 41, 62, 7, 20, 44, 33, 133, 19, 99, 23, 148, 150, 108, 126, 146, 49, 36, 177, 78, 5, 140, 129, 63, 51, 96, 132, 77, 86, 6, 13, 67, 66, 113, 42, 52, 130, 37, 94, 114, 29, 112, 84, 22, 71, 57, 139, 161, 45, 152, 25, 175, 35, 151, 89, 116, 93, 59, 127, 101, 9, 28, 4, 54, 81 } } } } }, 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 { "43", "1 -0.56", "10 -0.9", "11 0.03", "12 0.28", "13 0.54", "14 0.28", "15 0.28", "16 0.28", "17 0.11", "18 0.04", "19 0.23", "2 -0.68", "20 0.41", "21 0.72", "22 0.18", "23 0.37", "24 -0.18", "26 -0.15", "27 -0.3", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "38 0.4", "39 0.4", "4 -0.68", "40 0.15", "41 0.4", "46 0.4", "47 0.15", "48 0.4", "49 0.4", "5 0.05", "50 0.27", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.57", "8 -0.87", "9 -0.62" } }, { 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 { 7, 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 { "19", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 donor", "3 5 6 18 cation", "4 7 8 9 21 cation", "5 1 12 13 14 15 rings", "5 11 24 25 26 27 rings", "5 5 6 17 18 19 rings", "6 25 26 28 29 30 31 rings", "6 7 9 17 19 20 21 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }