PC-Compounds ::= { { id { id cid 67195175 }, 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, 64, 65, 66, 67, 68, 69 }, element { f, f, f, f, o, o, n, n, 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, 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, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 17, 18, 18, 19, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35, 36, 36, 37 }, aid2 { 32, 38, 38, 38, 14, 49, 20, 10, 13, 15, 15, 21, 19, 20, 26, 11, 14, 39, 12, 40, 41, 13, 42, 43, 44, 45, 46, 47, 16, 18, 48, 20, 22, 24, 25, 19, 23, 21, 50, 28, 29, 27, 30, 51, 52, 53, 54, 55, 56, 57, 58, 59, 33, 35, 31, 60, 32, 61, 36, 62, 34, 38, 34, 37, 63, 64, 65, 66, 67, 37, 68, 69 }, order { single, single, single, single, single, single, double, 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, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 14, below 39, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 55131, 10, -4 }, { 37767, 10, -4 }, { 58483, 10, -4 }, { 43274, 10, -4 }, { -6162, 10, -3 }, { 872, 10, -4 }, { -51204, 10, -4 }, { -36027, 10, -4 }, { 531, 10, -4 }, { -62477, 10, -4 }, { -72143, 10, -4 }, { -69807, 10, -4 }, { -54757, 10, -4 }, { -68809, 10, -4 }, { -3835, 10, -3 }, { -28588, 10, -4 }, { 20927, 10, -4 }, { -15607, 10, -4 }, { -12824, 10, -4 }, { 658, 10, -3 }, { -2329, 10, -3 }, { 31404, 10, -4 }, { -5218, 10, -4 }, { 20189, 10, -4 }, { 25331, 10, -4 }, { 7003, 10, -4 }, { 2232, 10, -4 }, { 33682, 10, -4 }, { 3865, 10, -3 }, { -2724, 10, -4 }, { 43206, 10, -4 }, { 48173, 10, -4 }, { 12176, 10, -4 }, { 50451, 10, -4 }, { -157, 10, -4 }, { 722, 10, -3 }, { 14671, 10, -4 }, { 4565, 10, -3 }, { -5933, 10, -3 }, { -69281, 10, -4 }, { -82594, 10, -4 }, { -75235, 10, -4 }, { -73048, 10, -4 }, { -52514, 10, -4 }, { -4962, 10, -3 }, { -68672, 10, -4 }, { -79152, 10, -4 }, { -3057, 10, -3 }, { -65846, 10, -4 }, { -2182, 10, -3 }, { 11608, 10, -4 }, { 19435, 10, -4 }, { 29163, 10, -4 }, { 18939, 10, -4 }, { 35654, 10, -4 }, { 24705, 10, -4 }, { 11228, 10, -4 }, { -483, 10, -4 }, { 14681, 10, -4 }, { 27918, 10, -4 }, { 37314, 10, -4 }, { -853, 10, -3 }, { 18055, 10, -4 }, { 57888, 10, -4 }, { 6561, 10, -4 }, { 1649, 10, -4 }, { -10387, 10, -4 }, { 914, 10, -3 }, { 22411, 10, -4 } }, y { { 8375, 10, -4 }, { -14756, 10, -4 }, { -15955, 10, -4 }, { -27618, 10, -4 }, { 23578, 10, -4 }, { 22427, 10, -4 }, { -4667, 10, -4 }, { 13293, 10, -4 }, { 14346, 10, -4 }, { 3294, 10, -4 }, { -7369, 10, -4 }, { -19242, 10, -4 }, { -1882, 10, -3 }, { 11455, 10, -4 }, { 5, 10, -3 }, { -9235, 10, -4 }, { 26974, 10, -4 }, { -4634, 10, -4 }, { 8922, 10, -4 }, { 21057, 10, -4 }, { 17394, 10, -4 }, { 163, 10, -2 }, { -14162, 10, -4 }, { 39058, 10, -4 }, { 32858, 10, -4 }, { 12542, 10, -4 }, { -2053, 10, -3 }, { 5692, 10, -4 }, { 17205, 10, -4 }, { -16921, 10, -4 }, { -4011, 10, -4 }, { 7502, 10, -4 }, { -29657, 10, -4 }, { -3106, 10, -4 }, { -17822, 10, -4 }, { -26048, 10, -4 }, { -32416, 10, -4 }, { -15352, 10, -4 }, { 9822, 10, -4 }, { -10101, 10, -4 }, { -4148, 10, -4 }, { -17831, 10, -4 }, { -28721, 10, -4 }, { -22835, 10, -4 }, { -24774, 10, -4 }, { 615, 10, -3 }, { 14085, 10, -4 }, { -19846, 10, -4 }, { 2862, 10, -3 }, { 28096, 10, -4 }, { 45418, 10, -4 }, { 36969, 10, -4 }, { 45302, 10, -4 }, { 41308, 10, -4 }, { 36561, 10, -4 }, { 25622, 10, -4 }, { 21693, 10, -4 }, { 965, 10, -3 }, { 4832, 10, -4 }, { 4815, 10, -4 }, { 25287, 10, -4 }, { -122, 10, -2 }, { -34731, 10, -4 }, { -10616, 10, -4 }, { -23693, 10, -4 }, { -729, 10, -3 }, { -20507, 10, -4 }, { -28221, 10, -4 }, { -39525, 10, -4 } }, z { { 2593, 10, -3 }, { -26631, 10, -4 }, { -20138, 10, -4 }, { -9987, 10, -4 }, { 5337, 10, -4 }, { -16497, 10, -4 }, { -2284, 10, -4 }, { -1826, 10, -4 }, { 5237, 10, -4 }, { -7312, 10, -4 }, { -12675, 10, -4 }, { -3483, 10, -4 }, { -987, 10, -4 }, { 3948, 10, -4 }, { -415, 10, -4 }, { 2821, 10, -4 }, { -3917, 10, -4 }, { 4732, 10, -4 }, { 3367, 10, -4 }, { -5584, 10, -4 }, { 106, 10, -4 }, { -484, 10, -4 }, { 8125, 10, -4 }, { 5724, 10, -4 }, { -17628, 10, -4 }, { 183, 10, -2 }, { -1798, 10, -4 }, { -9251, 10, -4 }, { 114, 10, -2 }, { 21569, 10, -4 }, { -6131, 10, -4 }, { 14519, 10, -4 }, { 172, 10, -3 }, { 5753, 10, -4 }, { -16308, 10, -4 }, { 25089, 10, -4 }, { 15164, 10, -4 }, { -15505, 10, -4 }, { -15549, 10, -4 }, { -22912, 10, -4 }, { -12867, 10, -4 }, { 594, 10, -3 }, { -7871, 10, -4 }, { 8956, 10, -4 }, { -8631, 10, -4 }, { 13527, 10, -4 }, { 1506, 10, -4 }, { 39, 10, -2 }, { 12497, 10, -4 }, { -1001, 10, -4 }, { 3202, 10, -4 }, { 16352, 10, -4 }, { 468, 10, -3 }, { -20494, 10, -4 }, { -17274, 10, -4 }, { -25834, 10, -4 }, { 22154, 10, -4 }, { 25739, 10, -4 }, { 17605, 10, -4 }, { -18416, 10, -4 }, { 18497, 10, -4 }, { 2946, 10, -3 }, { -5879, 10, -4 }, { 8273, 10, -4 }, { -22672, 10, -4 }, { -18662, 10, -4 }, { -19133, 10, -4 }, { 35555, 10, -4 }, { 17903, 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 "0401512700000001" }, { 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 { 1511774, 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 { 45671, 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 { "10675989 125 18409169947606102536", "11578080 2 16269658970240685122", "11828532 37 18260555554018319730", "11991303 11 15574715846167112451", 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"484989 97 18190194549097429275", "513532 50 18342454812480693962", "53794403 172 18115878579629494948", "57527358 35 16844742919559313792", "57527452 28 17313369112345371944", "59755656 215 18187640289549843053", "6138700 20 18333729100776004442", "6669772 16 18265330788477031982" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72625, 10, -2 }, { 1517, 10, -2 }, { 399, 10, -2 }, { 197, 10, -2 }, { 2329, 10, -2 }, { 56, 10, -2 }, { -6, 10, -2 }, { -56, 10, -2 }, { 332, 10, -2 }, { -264, 10, -2 }, { -17, 10, -2 }, { -276, 10, -2 }, { -8, 10, -1 }, { 59, 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 { 1575508, 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 { 4014, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 65, 14, 45, 129, 43, 90, 40, 123, 119, 130, 109, 57, 60, 42, 94, 53, 127, 102, 41, 39, 100, 47, 50, 98, 10, 106, 114, 128, 122, 38, 75, 110, 22, 124, 79, 3, 107, 83, 25, 80, 115, 112, 68, 29, 120, 64, 72, 118, 48, 37, 70, 116, 86, 58, 97, 96, 59, 88, 111, 113, 105, 18, 66, 56, 103, 67, 81, 95, 131, 77, 26, 76, 11, 12, 125, 61, 93, 44, 54, 89, 82, 69, 7, 121, 30, 85, 63, 87, 24, 16, 78, 28, 46, 32, 92, 99, 21, 31, 108, 74, 6, 55, 126, 20, 71, 62, 84, 2, 73, 52, 91, 117, 17, 104, 51, 101, 27, 19, 36, 15, 9, 33, 23, 4, 13, 34, 49, 8, 5, 35 } } } } }, 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 { "42", "1 -0.19", "10 0.37", "13 0.37", "14 0.28", "15 0.41", "16 -0.15", "17 0.2", "19 0.12", "2 -0.34", "20 0.57", "21 0.16", "22 -0.14", "26 0.3", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.14", "32 0.19", "33 -0.15", "34 -0.15", "35 0.14", "36 -0.15", "37 -0.15", "38 1.16", "4 -0.34", "48 0.15", "49 0.4", "5 -0.68", "50 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.84", "8 -0.62", "9 -0.48" } }, { 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 5 acceptor", "1 5 donor", "1 6 acceptor", "3 17 24 25 hydrophobe", "3 7 8 15 cation", "5 7 10 11 12 13 rings", "6 22 28 29 31 32 34 rings", "6 23 27 30 33 36 37 rings", "6 8 15 16 18 19 21 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }