PC-Compounds ::= { { id { id cid 60193991 }, 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, 70, 71, 72, 73, 74 }, element { 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 25, 65, 26, 31, 34, 13, 14, 17, 11, 16, 26, 15, 22, 53, 29, 32, 33, 9, 10, 11, 12, 13, 35, 36, 14, 37, 38, 39, 40, 15, 19, 41, 42, 43, 44, 16, 25, 45, 18, 46, 47, 20, 21, 48, 22, 27, 23, 49, 50, 24, 51, 52, 28, 24, 54, 55, 56, 57, 58, 59, 29, 30, 60, 31, 61, 62, 63, 31, 64, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 5, top 25, bottom 15, below 45, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -46803, 10, -4 }, { 246, 10, -3 }, { -34109, 10, -4 }, { 31273, 10, -4 }, { -11706, 10, -4 }, { -33556, 10, -4 }, { -1397, 10, -3 }, { 1704, 10, -4 }, { 10289, 10, -4 }, { 9692, 10, -4 }, { -131, 10, -3 }, { -11589, 10, -4 }, { 2467, 10, -3 }, { 23995, 10, -4 }, { -23364, 10, -4 }, { -2518, 10, -3 }, { 45126, 10, -4 }, { 54064, 10, -4 }, { -14839, 10, -4 }, { 54492, 10, -4 }, { 68766, 10, -4 }, { -28656, 10, -4 }, { 66998, 10, -4 }, { 76136, 10, -4 }, { -33041, 10, -4 }, { -8582, 10, -4 }, { -748, 10, -3 }, { -35419, 10, -4 }, { -19552, 10, -4 }, { -14103, 10, -4 }, { -27882, 10, -4 }, { -24558, 10, -4 }, { -5718, 10, -4 }, { -48249, 10, -4 }, { 1072, 10, -3 }, { 5578, 10, -4 }, { 4465, 10, -4 }, { 1036, 10, -3 }, { 7766, 10, -4 }, { -5104, 10, -4 }, { 29931, 10, -4 }, { 24768, 10, -4 }, { 23921, 10, -4 }, { 29004, 10, -4 }, { -30716, 10, -4 }, { 45889, 10, -4 }, { 48967, 10, -4 }, { 50914, 10, -4 }, { 45536, 10, -4 }, { 55538, 10, -4 }, { 71902, 10, -4 }, { 70875, 10, -4 }, { -43238, 10, -4 }, { 71858, 10, -4 }, { 64407, 10, -4 }, { 77843, 10, -4 }, { 85916, 10, -4 }, { -30059, 10, -4 }, { -31677, 10, -4 }, { 3305, 10, -4 }, { -46135, 10, -4 }, { -23127, 10, -4 }, { -27804, 10, -4 }, { -8329, 10, -4 }, { -51624, 10, -4 }, { -31434, 10, -4 }, { -20233, 10, -4 }, { -30351, 10, -4 }, { -999, 10, -4 }, { -11668, 10, -4 }, { 2441, 10, -4 }, { -51538, 10, -4 }, { -53394, 10, -4 }, { -51025, 10, -4 } }, y { { 16718, 10, -4 }, { 39623, 10, -4 }, { -55338, 10, -4 }, { -2558, 10, -4 }, { 21784, 10, -4 }, { -7675, 10, -4 }, { 53563, 10, -4 }, { 255, 10, -4 }, { 1369, 10, -4 }, { -7692, 10, -4 }, { 14508, 10, -4 }, { -6406, 10, -4 }, { 5958, 10, -4 }, { -2512, 10, -4 }, { 833, 10, -4 }, { 15536, 10, -4 }, { 1693, 10, -4 }, { -3289, 10, -4 }, { -1991, 10, -3 }, { -18502, 10, -4 }, { 249, 10, -4 }, { -2038, 10, -3 }, { -21304, 10, -4 }, { -9179, 10, -4 }, { 18678, 10, -4 }, { 34191, 10, -4 }, { -31824, 10, -4 }, { -32099, 10, -4 }, { 41071, 10, -4 }, { -43615, 10, -4 }, { -43739, 10, -4 }, { 63315, 10, -4 }, { 51489, 10, -4 }, { -54811, 10, -4 }, { -8401, 10, -4 }, { 8194, 10, -4 }, { -7484, 10, -4 }, { -18268, 10, -4 }, { 20564, 10, -4 }, { 13641, 10, -4 }, { 5482, 10, -4 }, { 16481, 10, -4 }, { 7496, 10, -4 }, { -9166, 10, -4 }, { 19311, 10, -4 }, { 126, 10, -2 }, { -2473, 10, -4 }, { 889, 10, -4 }, { -22674, 10, -4 }, { -23099, 10, -4 }, { -1698, 10, -4 }, { 10756, 10, -4 }, { -4995, 10, -4 }, { -30589, 10, -4 }, { -22402, 10, -4 }, { -4308, 10, -4 }, { -12019, 10, -4 }, { 1232, 10, -3 }, { 29142, 10, -4 }, { -32023, 10, -4 }, { -31509, 10, -4 }, { 34799, 10, -4 }, { 42851, 10, -4 }, { -52726, 10, -4 }, { 18817, 10, -4 }, { 59745, 10, -4 }, { 72827, 10, -4 }, { 65484, 10, -4 }, { 60925, 10, -4 }, { 47871, 10, -4 }, { 44375, 10, -4 }, { -64898, 10, -4 }, { -5218, 10, -3 }, { -48223, 10, -4 } }, z { { -1567, 10, -3 }, { -1214, 10, -4 }, { 10162, 10, -4 }, { -7378, 10, -4 }, { -5961, 10, -4 }, { -452, 10, -4 }, { 12108, 10, -4 }, { -7645, 10, -4 }, { 5212, 10, -4 }, { -18281, 10, -4 }, { -1352, 10, -3 }, { -4352, 10, -4 }, { 2584, 10, -4 }, { -20124, 10, -4 }, { -3649, 10, -4 }, { -558, 10, -3 }, { -9371, 10, -4 }, { 185, 10, -3 }, { -733, 10, -4 }, { 2895, 10, -4 }, { -15, 10, -3 }, { 1439, 10, -4 }, { 11171, 10, -4 }, { 9307, 10, -4 }, { -18308, 10, -4 }, { -32, 10, -3 }, { 1125, 10, -4 }, { 5045, 10, -4 }, { 7419, 10, -4 }, { 4749, 10, -4 }, { 663, 10, -3 }, { 14995, 10, -4 }, { 24073, 10, -4 }, { 11941, 10, -4 }, { 10224, 10, -4 }, { 12403, 10, -4 }, { -27933, 10, -4 }, { -15541, 10, -4 }, { -14185, 10, -4 }, { -23791, 10, -4 }, { 1218, 10, -3 }, { -504, 10, -4 }, { -24616, 10, -4 }, { -27268, 10, -4 }, { 307, 10, -3 }, { -10389, 10, -4 }, { -18785, 10, -4 }, { 11497, 10, -4 }, { 7607, 10, -4 }, { -7012, 10, -4 }, { -10481, 10, -4 }, { 2071, 10, -4 }, { 668, 10, -4 }, { 8007, 10, -4 }, { 21765, 10, -4 }, { 18978, 10, -4 }, { 5294, 10, -4 }, { -26718, 10, -4 }, { -21243, 10, -4 }, { -101, 10, -4 }, { 6494, 10, -4 }, { 15655, 10, -4 }, { 422, 10, -4 }, { 6122, 10, -4 }, { -23848, 10, -4 }, { 22748, 10, -4 }, { 18294, 10, -4 }, { 5951, 10, -4 }, { 27048, 10, -4 }, { 32545, 10, -4 }, { 22466, 10, -4 }, { 14651, 10, -4 }, { 2636, 10, -4 }, { 2024, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967CC700000001" }, { 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 { 884303, 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 { 66148, 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 18340202973616528096", "10411042 1 18045784752145822983", "11049842 53 17832453928891116582", "11135609 149 17617640495179008479", "11136131 41 17614570237964886745", "11297750 10 18120085350341315935", "12293681 160 18195503940888009957", "12608794 3 18200331930220043041", "12741549 16 17845939653437480379", "12788726 201 18198891527064102953", "12988421 55 17832981651296370204", "13140716 1 18340212993464025429", "13540713 4 17684916292020567615", "140371 6 18341341015153563820", "14565420 104 17407127555968403352", "14790565 3 17690278210195463402", "14844126 61 18333450949671776090", "14866123 147 18334576871760563971", "15042514 8 18335140924797751062", "15064981 194 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18261960777207251322", "6697151 62 18053372477783756655", "70251023 43 17755022230737533331", "7970288 3 17900261102607479410", "79837 15 18194406593680748154", "9555976 147 18409733929369026324", "9981440 41 18046631105431180041" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66217, 10, -2 }, { 1232, 10, -2 }, { 903, 10, -2 }, { 161, 10, -2 }, { 3151, 10, -2 }, { 484, 10, -2 }, { -14, 10, -2 }, { -1013, 10, -2 }, { 292, 10, -2 }, { -1726, 10, -2 }, { 73, 10, -1 }, { -39, 10, -2 }, { 127, 10, -2 }, { 64, 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 { 1413446, 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 { 3691, 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, 25, 22, 37, 30, 33, 32, 40, 42, 21, 24, 16, 20, 36, 44, 15, 41, 18, 6, 12, 5, 3, 29, 27, 28, 38, 45, 26, 4, 8, 9, 39, 43, 34, 14, 7, 10, 35, 17, 2, 13, 31, 11, 23, 19 } } } } }, 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 { "31", "1 -0.68", "11 0.3", "12 -0.18", "13 0.27", "14 0.27", "15 -0.33", "16 0.48", "17 0.27", "2 -0.57", "22 -0.15", "25 0.28", "26 0.57", "27 -0.15", "28 -0.15", "29 0.33", "3 -0.36", "30 -0.15", "31 0.08", "32 0.27", "33 0.27", "34 0.28", "4 -0.81", "5 -0.66", "53 0.27", "6 0.03", "60 0.15", "61 0.15", "64 0.15", "65 0.4", "7 -0.81", "8 0.18" } }, { 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 { 96, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 6 donor", "1 7 cation", "5 18 20 21 23 24 rings", "5 6 12 15 19 22 rings", "6 19 22 27 28 30 31 rings", "6 4 8 9 10 13 14 rings", "6 5 8 11 12 15 16 rings" } } }, count { heavy-atom 34, 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 } } }