PC-Compounds ::= { { id { id cid 7772304 }, 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 }, element { s, 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, 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, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 13, 16, 20, 26, 21, 27, 14, 25, 28, 9, 14, 33, 10, 13, 10, 14, 29, 30, 11, 31, 32, 16, 18, 19, 13, 15, 17, 20, 34, 35, 22, 36, 23, 37, 24, 38, 21, 22, 39, 25, 40, 25, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 11263, 10, -4 }, { 52015, 10, -4 }, { 44028, 10, -4 }, { -38821, 10, -4 }, { -681, 10, -3 }, { -36425, 10, -4 }, { -6816, 10, -4 }, { -27704, 10, -4 }, { -43016, 10, -4 }, { -13103, 10, -4 }, { -33398, 10, -4 }, { 15864, 10, -4 }, { 6043, 10, -4 }, { -3487, 10, -3 }, { 29365, 10, -4 }, { -4951, 10, -4 }, { 11857, 10, -4 }, { -26969, 10, -4 }, { -30892, 10, -4 }, { 38859, 10, -4 }, { 34853, 10, -4 }, { 21352, 10, -4 }, { -18033, 10, -4 }, { -21958, 10, -4 }, { -15528, 10, -4 }, { 55274, 10, -4 }, { 39103, 10, -4 }, { -583, 10, -4 }, { -29813, 10, -4 }, { -32129, 10, -4 }, { -50984, 10, -4 }, { -47862, 10, -4 }, { -32581, 10, -4 }, { 32352, 10, -4 }, { -7619, 10, -4 }, { 1396, 10, -4 }, { -28829, 10, -4 }, { -35844, 10, -4 }, { 17522, 10, -4 }, { -13379, 10, -4 }, { -20043, 10, -4 }, { 50934, 10, -4 }, { 52713, 10, -4 }, { 66151, 10, -4 }, { 47746, 10, -4 }, { 32477, 10, -4 }, { 34421, 10, -4 }, { -7929, 10, -4 }, { 5695, 10, -4 }, { 605, 10, -3 } }, y { { -3816, 10, -3 }, { -7429, 10, -4 }, { 1897, 10, -3 }, { -18586, 10, -4 }, { 42229, 10, -4 }, { -11575, 10, -4 }, { -20439, 10, -4 }, { -33263, 10, -4 }, { 1205, 10, -4 }, { -32712, 10, -4 }, { 12101, 10, -4 }, { -11538, 10, -4 }, { -22103, 10, -4 }, { -20482, 10, -4 }, { -14566, 10, -4 }, { -4349, 10, -3 }, { 1711, 10, -4 }, { 19471, 10, -4 }, { 14855, 10, -4 }, { -4347, 10, -4 }, { 8901, 10, -4 }, { 11929, 10, -4 }, { 29595, 10, -4 }, { 24982, 10, -4 }, { 32351, 10, -4 }, { -2121, 10, -3 }, { 32229, 10, -4 }, { 49371, 10, -4 }, { -35333, 10, -4 }, { -415, 10, -2 }, { 396, 10, -4 }, { 3485, 10, -4 }, { -13906, 10, -4 }, { -24812, 10, -4 }, { -53909, 10, -4 }, { 4282, 10, -4 }, { 17396, 10, -4 }, { 9217, 10, -4 }, { 21972, 10, -4 }, { 34919, 10, -4 }, { 27083, 10, -4 }, { -25291, 10, -4 }, { -27117, 10, -4 }, { -21807, 10, -4 }, { 38946, 10, -4 }, { 35241, 10, -4 }, { 33476, 10, -4 }, { 54854, 10, -4 }, { 42805, 10, -4 }, { 56812, 10, -4 } }, z { { -3795, 10, -4 }, { 283, 10, -3 }, { -622, 10, -4 }, { -13004, 10, -4 }, { -6583, 10, -4 }, { 9004, 10, -4 }, { 1438, 10, -4 }, { 2746, 10, -4 }, { 759, 10, -3 }, { 635, 10, -4 }, { 3825, 10, -4 }, { -698, 10, -4 }, { -729, 10, -4 }, { -1528, 10, -4 }, { 1068, 10, -4 }, { -212, 10, -3 }, { -2433, 10, -4 }, { 13771, 10, -4 }, { -9616, 10, -4 }, { 1098, 10, -4 }, { -636, 10, -4 }, { -2399, 10, -4 }, { 10276, 10, -4 }, { -13113, 10, -4 }, { -3167, 10, -4 }, { 4534, 10, -4 }, { -2457, 10, -4 }, { 4085, 10, -4 }, { 13305, 10, -4 }, { -299, 10, -3 }, { 101, 10, -4 }, { 17151, 10, -4 }, { 18114, 10, -4 }, { 2788, 10, -4 }, { -3199, 10, -4 }, { -3863, 10, -4 }, { 24277, 10, -4 }, { -17473, 10, -4 }, { -3817, 10, -4 }, { 185, 10, -2 }, { -236, 10, -2 }, { 13726, 10, -4 }, { -4329, 10, -4 }, { 5667, 10, -4 }, { -2182, 10, -4 }, { 5728, 10, -4 }, { -1228, 10, -3 }, { 1008, 10, -3 }, { 10203, 10, -4 }, { -446, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0076989000000001" }, { 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 { 902998, 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 { 45678, 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 { "10670039 82 18264785414057216198", "11513181 2 16977039783286515668", "12978246 48 18265052440194295498", "13122387 1 17833834863491413635", "13140716 1 18409454673729734859", "13773456 30 17614268979789003285", "14117953 113 18338238142211627469", "14251751 93 18336544893877350418", "15021287 119 17241337863584518294", "15256400 18 18411419480040682002", "15320467 1 18410857689221495681", "17818456 19 18408885157346850566", "19591789 44 18410575085058685350", "19930381 70 17400361144816353241", "20764821 26 18410579482773205392", "20775438 99 16616125078816880815", "21796203 349 17830218805844747217", "22113638 7 18338801246746571055", "350125 39 18410296908748811266", "469060 322 18339378413237305011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54664, 10, -2 }, { 911, 10, -2 }, { 689, 10, -2 }, { 96, 10, -2 }, { 789, 10, -2 }, { 156, 10, -2 }, { -3, 10, -2 }, { 7, 10, -2 }, { 1, 10, 0 }, { -19, 10, -1 }, { -41, 10, -2 }, { -84, 10, -2 }, { 34, 10, -2 }, { -33, 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 { 1157248, 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 { 3096, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 83, 191, 95, 155, 111, 143, 28, 135, 189, 183, 97, 117, 63, 179, 153, 171, 15, 76, 38, 150, 174, 122, 142, 72, 151, 104, 146, 166, 138, 34, 60, 80, 164, 77, 67, 39, 141, 75, 25, 119, 81, 132, 148, 109, 88, 17, 178, 182, 159, 66, 112, 45, 121, 168, 190, 90, 96, 16, 163, 23, 21, 2, 137, 84, 14, 194, 173, 193, 106, 180, 176, 62, 92, 64, 100, 31, 140, 126, 9, 51, 18, 127, 57, 29, 162, 118, 94, 145, 7, 3, 46, 158, 54, 105, 79, 56, 98, 192, 133, 139, 128, 93, 108, 55, 68, 20, 10, 44, 102, 8, 177, 61, 175, 154, 70, 40, 103, 184, 160, 35, 136, 30, 167, 12, 86, 36, 43, 13, 74, 37, 149, 22, 59, 114, 6, 188, 116, 5, 89, 186, 107, 161, 152, 4, 65, 185, 19, 58, 49, 187, 85, 165, 130, 172, 170, 27, 120, 11, 144, 82, 134, 157, 125, 91, 26, 73, 156, 147, 169, 131, 71, 181, 47, 52, 113, 33, 99, 124, 42, 123, 69, 53, 32, 48, 101, 87, 115, 24, 50, 78, 110, 41, 129 } } } } }, 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 { "37", "1 -0.08", "10 0.05", "11 -0.14", "12 0.05", "13 0.33", "14 0.57", "15 -0.15", "16 -0.11", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "27 0.28", "28 0.28", "3 -0.36", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.36", "6 -0.73", "7 -0.57", "8 0.24", "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 { 9, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 1 7 10 13 16 rings", "6 11 18 19 23 24 25 rings", "6 12 15 17 20 21 22 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }