PC-Compounds ::= { { id { id cid 60190122 }, 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 }, element { f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 38, 38 }, aid2 { 28, 31, 39, 21, 56, 22, 27, 36, 12, 13, 19, 14, 17, 22, 16, 20, 49, 22, 30, 55, 12, 13, 14, 15, 40, 41, 42, 43, 44, 45, 16, 18, 17, 21, 46, 20, 23, 24, 47, 48, 25, 50, 51, 26, 52, 28, 29, 27, 53, 27, 54, 32, 31, 57, 34, 35, 33, 33, 58, 59, 37, 60, 38, 61, 62, 63, 64, 39, 65, 39, 66 }, order { single, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 8, top 16, bottom 21, below 46, 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 }, conformers { { x { { -422, 10, -4 }, { 45392, 10, -4 }, { -8923, 10, -3 }, { -8027, 10, -4 }, { -33003, 10, -4 }, { 62576, 10, -4 }, { 5547, 10, -4 }, { -155, 10, -2 }, { 15384, 10, -4 }, { -3465, 10, -3 }, { 4189, 10, -4 }, { 11605, 10, -4 }, { 3356, 10, -4 }, { -9115, 10, -4 }, { 12472, 10, -4 }, { 6107, 10, -4 }, { -832, 10, -3 }, { 25964, 10, -4 }, { 1598, 10, -3 }, { 27555, 10, -4 }, { -10565, 10, -4 }, { -28269, 10, -4 }, { 3708, 10, -3 }, { 19352, 10, -4 }, { 39709, 10, -4 }, { 49283, 10, -4 }, { 50569, 10, -4 }, { 10824, 10, -4 }, { 3103, 10, -3 }, { -48593, 10, -4 }, { 34178, 10, -4 }, { 13972, 10, -4 }, { 2565, 10, -3 }, { -57579, 10, -4 }, { -53337, 10, -4 }, { 63254, 10, -4 }, { -71306, 10, -4 }, { -67064, 10, -4 }, { -76048, 10, -4 }, { 22524, 10, -4 }, { 8528, 10, -4 }, { -6336, 10, -4 }, { 1105, 10, -3 }, { -7229, 10, -4 }, { -1556, 10, -3 }, { -12093, 10, -4 }, { 12438, 10, -4 }, { 25153, 10, -4 }, { 13569, 10, -4 }, { -4051, 10, -4 }, { -20971, 10, -4 }, { 36412, 10, -4 }, { 40041, 10, -4 }, { 57808, 10, -4 }, { -28903, 10, -4 }, { -9568, 10, -4 }, { 37781, 10, -4 }, { 733, 10, -3 }, { 28105, 10, -4 }, { -54502, 10, -4 }, { -46443, 10, -4 }, { 73506, 10, -4 }, { 5669, 10, -3 }, { 61375, 10, -4 }, { -78311, 10, -4 }, { -70761, 10, -4 } }, y { { -49336, 10, -4 }, { -52455, 10, -4 }, { -5718, 10, -4 }, { 47134, 10, -4 }, { 27116, 10, -4 }, { 35639, 10, -4 }, { -18799, 10, -4 }, { 15772, 10, -4 }, { 36342, 10, -4 }, { 4114, 10, -4 }, { 1305, 10, -4 }, { -1142, 10, -3 }, { -6088, 10, -4 }, { 3359, 10, -4 }, { 14468, 10, -4 }, { 26374, 10, -4 }, { 28509, 10, -4 }, { 17147, 10, -4 }, { -26252, 10, -4 }, { 31024, 10, -4 }, { 33222, 10, -4 }, { 16436, 10, -4 }, { 9534, 10, -4 }, { -39026, 10, -4 }, { 37511, 10, -4 }, { 15908, 10, -4 }, { 29685, 10, -4 }, { -50028, 10, -4 }, { -39846, 10, -4 }, { 1601, 10, -4 }, { -51667, 10, -4 }, { -61851, 10, -4 }, { -6267, 10, -3 }, { 12163, 10, -4 }, { -11433, 10, -4 }, { 49785, 10, -4 }, { 969, 10, -3 }, { -13906, 10, -4 }, { -3344, 10, -4 }, { -10726, 10, -4 }, { -15158, 10, -4 }, { -5457, 10, -4 }, { -3246, 10, -4 }, { 4842, 10, -4 }, { -5408, 10, -4 }, { 36174, 10, -4 }, { -29003, 10, -4 }, { -20482, 10, -4 }, { 46189, 10, -4 }, { 28075, 10, -4 }, { 31623, 10, -4 }, { -1203, 10, -4 }, { 48268, 10, -4 }, { 9946, 10, -4 }, { -4172, 10, -4 }, { 49939, 10, -4 }, { -31367, 10, -4 }, { -70414, 10, -4 }, { -71873, 10, -4 }, { 22446, 10, -4 }, { -19753, 10, -4 }, { 52826, 10, -4 }, { 54999, 10, -4 }, { 52716, 10, -4 }, { 17897, 10, -4 }, { -24052, 10, -4 } }, z { { 12231, 10, -4 }, { -17481, 10, -4 }, { 2795, 10, -4 }, { -22168, 10, -4 }, { 557, 10, -3 }, { 9703, 10, -4 }, { 4483, 10, -4 }, { -4495, 10, -4 }, { -2985, 10, -4 }, { 2952, 10, -4 }, { -1962, 10, -4 }, { -6788, 10, -4 }, { 11653, 10, -4 }, { -9519, 10, -4 }, { -1489, 10, -4 }, { -411, 10, -3 }, { -7214, 10, -4 }, { 1942, 10, -4 }, { 11306, 10, -4 }, { 74, 10, -3 }, { -21564, 10, -4 }, { 1603, 10, -4 }, { 6122, 10, -4 }, { 4085, 10, -4 }, { 325, 10, -3 }, { 8674, 10, -4 }, { 7215, 10, -4 }, { 4968, 10, -4 }, { -3499, 10, -4 }, { 2909, 10, -4 }, { -102, 10, -2 }, { -1732, 10, -4 }, { -9315, 10, -4 }, { 1392, 10, -4 }, { 4387, 10, -4 }, { 8029, 10, -4 }, { 1348, 10, -4 }, { 4343, 10, -4 }, { 2824, 10, -4 }, { -7015, 10, -4 }, { -16629, 10, -4 }, { 1672, 10, -3 }, { 18956, 10, -4 }, { -20229, 10, -4 }, { -8815, 10, -4 }, { -325, 10, -4 }, { 21343, 10, -4 }, { 13099, 10, -4 }, { -4377, 10, -4 }, { -28712, 10, -4 }, { -2459, 10, -3 }, { 7452, 10, -4 }, { 2045, 10, -4 }, { 11841, 10, -4 }, { 4028, 10, -4 }, { -3135, 10, -3 }, { -4273, 10, -4 }, { -1043, 10, -4 }, { -14533, 10, -4 }, { -57, 10, -4 }, { 5578, 10, -4 }, { 10386, 10, -4 }, { 15079, 10, -4 }, { -2357, 10, -4 }, { 111, 10, -4 }, { 5494, 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 "03966DAA00000001" }, { 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 { 1177154, 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 { 71232, 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 { "10010297 198 18271516542606979407", "10050765 1 18267867182142386657", "10169797 241 18115036199388905827", "10622 236 15319699865671954590", "10653451 467 18335707135216795746", "11135926 11 18337380652307004933", "11297750 10 17973727974272475093", "11719270 70 18336825394281710713", "11763715 3 17547877165232760078", "12107183 9 17113826748223663538", "12202916 173 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"4516262 110 18339631348367005165", "5171179 24 18120938308690989377", "6673363 416 17765730023290866294", "6700243 42 16836587665580847334", "6703917 75 18268440199177630272", "70251023 43 18191875530935484627" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74325, 10, -2 }, { 1549, 10, -2 }, { 1023, 10, -2 }, { 122, 10, -2 }, { 3213, 10, -2 }, { 1697, 10, -2 }, { -5, 10, -1 }, { -921, 10, -2 }, { 446, 10, -2 }, { -1927, 10, -2 }, { -256, 10, -2 }, { -52, 10, -2 }, { -27, 10, -2 }, { 36, 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 { 1644851, 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 { 4011, 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, 101, 68, 112, 12, 92, 63, 33, 56, 104, 10, 113, 42, 30, 107, 116, 91, 80, 66, 120, 47, 23, 102, 52, 89, 93, 76, 94, 58, 87, 108, 48, 126, 41, 67, 62, 21, 106, 105, 57, 85, 127, 37, 72, 125, 16, 82, 51, 46, 110, 103, 74, 26, 22, 115, 39, 95, 121, 60, 86, 4, 83, 34, 128, 111, 44, 96, 32, 17, 100, 118, 6, 55, 73, 130, 119, 9, 35, 90, 18, 65, 124, 24, 27, 75, 122, 28, 20, 38, 131, 98, 19, 97, 40, 7, 109, 81, 69, 2, 88, 117, 71, 84, 64, 43, 54, 45, 36, 13, 123, 129, 78, 25, 29, 59, 77, 49, 114, 11, 15, 31, 79, 5, 53, 3, 70, 61, 8, 14, 50, 99 } } } } }, 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 { "51", "1 -0.19", "10 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"1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 cation", "1 9 donor", "4 7 11 12 13 rings", "5 9 15 16 18 20 rings", "6 18 20 23 25 26 27 rings", "6 24 28 29 31 32 33 rings", "6 30 34 35 37 38 39 rings", "6 8 11 14 15 16 17 rings" } } }, count { heavy-atom 39, 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 2 } } }