PC-Compounds ::= { { id { id cid 60400710 }, 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 }, element { s, o, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 21, 22, 15, 26, 29, 27, 30, 8, 11, 12, 9, 15, 34, 20, 21, 9, 10, 31, 32, 33, 13, 14, 35, 36, 37, 38, 39, 40, 17, 41, 18, 42, 16, 20, 43, 44, 19, 45, 19, 46, 47, 22, 23, 48, 24, 25, 26, 49, 28, 50, 27, 28, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 10, below 31, parity any, 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 }, conformers { { x { { -9175, 10, -4 }, { 3318, 10, -3 }, { -33242, 10, -4 }, { -52336, 10, -4 }, { 31782, 10, -4 }, { 32314, 10, -4 }, { 3058, 10, -4 }, { 26092, 10, -4 }, { 37356, 10, -4 }, { 16214, 10, -4 }, { 37356, 10, -4 }, { 42051, 10, -4 }, { 29, 10, -2 }, { 20458, 10, -4 }, { 30624, 10, -4 }, { 25234, 10, -4 }, { -6171, 10, -4 }, { 11388, 10, -4 }, { -1927, 10, -4 }, { 11619, 10, -4 }, { -8199, 10, -4 }, { 6756, 10, -4 }, { -19574, 10, -4 }, { -20983, 10, -4 }, { -29156, 10, -4 }, { -31975, 10, -4 }, { -41557, 10, -4 }, { -40147, 10, -4 }, { -23013, 10, -4 }, { -50924, 10, -4 }, { 20262, 10, -4 }, { 44316, 10, -4 }, { 43438, 10, -4 }, { 30077, 10, -4 }, { 40424, 10, -4 }, { 46105, 10, -4 }, { 29792, 10, -4 }, { 51284, 10, -4 }, { 45005, 10, -4 }, { 38467, 10, -4 }, { -528, 10, -4 }, { 307, 10, -2 }, { 32436, 10, -4 }, { 2464, 10, -3 }, { -1653, 10, -3 }, { 14691, 10, -4 }, { -8991, 10, -4 }, { 1161, 10, -3 }, { -13294, 10, -4 }, { -28519, 10, -4 }, { -47548, 10, -4 }, { -13286, 10, -4 }, { -22668, 10, -4 }, { -25622, 10, -4 }, { -60297, 10, -4 }, { -42858, 10, -4 }, { -48955, 10, -4 } }, y { { 34472, 10, -4 }, { 15961, 10, -4 }, { -9886, 10, -4 }, { -11901, 10, -4 }, { -2695, 10, -3 }, { 9672, 10, -4 }, { 20985, 10, -4 }, { -13838, 10, -4 }, { -3702, 10, -4 }, { -14835, 10, -4 }, { -27036, 10, -4 }, { -30509, 10, -4 }, { -18147, 10, -4 }, { -12436, 10, -4 }, { 1851, 10, -3 }, { 31893, 10, -4 }, { -19058, 10, -4 }, { -13345, 10, -4 }, { -16656, 10, -4 }, { 30947, 10, -4 }, { 21883, 10, -4 }, { 39243, 10, -4 }, { 13156, 10, -4 }, { 5739, 10, -4 }, { 12143, 10, -4 }, { -269, 10, -3 }, { -3704, 10, -4 }, { 3711, 10, -4 }, { -8276, 10, -4 }, { -25347, 10, -4 }, { -10235, 10, -4 }, { -3301, 10, -4 }, { -5652, 10, -4 }, { 12719, 10, -4 }, { -37226, 10, -4 }, { -20588, 10, -4 }, { -24144, 10, -4 }, { -24662, 10, -4 }, { -40935, 10, -4 }, { -30391, 10, -4 }, { -20076, 10, -4 }, { -9963, 10, -4 }, { 36225, 10, -4 }, { 38583, 10, -4 }, { -21674, 10, -4 }, { -11503, 10, -4 }, { -17371, 10, -4 }, { 4761, 10, -3 }, { 6879, 10, -4 }, { 17412, 10, -4 }, { 292, 10, -3 }, { -11691, 10, -4 }, { 1979, 10, -4 }, { -1473, 10, -3 }, { -30628, 10, -4 }, { -30413, 10, -4 }, { -25565, 10, -4 } }, z { { -14602, 10, -4 }, { 22256, 10, -4 }, { 23599, 10, -4 }, { 35, 10, -2 }, { 7317, 10, -4 }, { -8, 10, -3 }, { 3749, 10, -4 }, { 4218, 10, -4 }, { 1662, 10, -4 }, { -7277, 10, -4 }, { 20837, 10, -4 }, { -2468, 10, -4 }, { -4766, 10, -4 }, { -20346, 10, -4 }, { 10514, 10, -4 }, { 5837, 10, -4 }, { -15324, 10, -4 }, { -30905, 10, -4 }, { -28393, 10, -4 }, { -525, 10, -4 }, { -298, 10, -3 }, { -10411, 10, -4 }, { -1273, 10, -4 }, { 10456, 10, -4 }, { -11359, 10, -4 }, { 121, 10, -2 }, { 2015, 10, -4 }, { -9715, 10, -4 }, { 33409, 10, -4 }, { -1045, 10, -4 }, { 12826, 10, -4 }, { 10106, 10, -4 }, { -7213, 10, -4 }, { -9509, 10, -4 }, { 23476, 10, -4 }, { 22115, 10, -4 }, { 28222, 10, -4 }, { -1712, 10, -4 }, { -705, 10, -4 }, { -1279, 10, -3 }, { 5364, 10, -4 }, { -22888, 10, -4 }, { -1206, 10, -4 }, { 14499, 10, -4 }, { -13377, 10, -4 }, { -41086, 10, -4 }, { -36611, 10, -4 }, { -15231, 10, -4 }, { 18026, 10, -4 }, { -2083, 10, -3 }, { -17634, 10, -4 }, { 29704, 10, -4 }, { 37244, 10, -4 }, { 41861, 10, -4 }, { 908, 10, -4 }, { 435, 10, -3 }, { -1181, 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 "0399A44600000001" }, { 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 { 967652, 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 { 45676, 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 15675470259993969044", "10906281 52 17407954393608584508", "11578080 2 17531791490021123429", "12156800 1 8129965847172471204", "12160290 23 17398704219099613525", "12363563 72 18337117748125420491", "12422481 6 18058995229433236730", "12592029 89 18194966481491292469", "12633257 1 18052263894683501649", "13140716 1 17908976952512375296", "133893 2 18195836126400840889", "13583140 156 18334018327863144867", "14932701 244 16192044122682462412", "15297060 5 16629414724983519326", "16120349 306 17840004566874791336", "20397935 3 17169575066535842065", "23559900 14 17676212355188138575", "35225 105 17174592984286142262", "469060 322 17904449107820492588", "6287921 2 17203344281582127799" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58868, 10, -2 }, { 839, 10, -2 }, { 463, 10, -2 }, { 265, 10, -2 }, { 447, 10, -2 }, { 334, 10, -2 }, { -15, 10, -2 }, { -607, 10, -2 }, { -331, 10, -2 }, { -283, 10, -2 }, { 62, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { 106, 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 { 1237005, 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 { 3358, 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, 134, 80, 159, 116, 64, 168, 158, 81, 128, 166, 42, 144, 126, 136, 154, 45, 19, 100, 122, 61, 8, 70, 37, 63, 71, 129, 127, 74, 124, 120, 152, 5, 106, 155, 109, 35, 56, 157, 91, 130, 167, 33, 76, 105, 150, 43, 49, 110, 165, 30, 107, 94, 7, 50, 90, 22, 142, 137, 145, 123, 79, 21, 114, 147, 102, 169, 20, 139, 95, 83, 57, 132, 151, 73, 51, 52, 75, 11, 148, 6, 161, 164, 162, 17, 68, 4, 2, 117, 28, 59, 34, 131, 41, 153, 96, 69, 58, 66, 14, 133, 27, 18, 141, 143, 108, 55, 44, 62, 125, 118, 97, 72, 92, 146, 38, 60, 156, 53, 87, 48, 10, 65, 99, 119, 103, 77, 26, 115, 101, 89, 3, 93, 112, 113, 46, 160, 121, 23, 29, 138, 47, 12, 88, 13, 78, 32, 140, 111, 36, 163, 24, 135, 82, 149, 104, 9, 67, 31, 86, 54, 39, 98, 16, 84, 25, 85, 40, 15 } } } } }, 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 { "40", "1 -0.08", "10 -0.14", "11 0.27", "12 0.27", "13 -0.15", "14 -0.15", "15 0.57", "16 0.24", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.05", "21 0.33", "22 -0.11", "23 0.05", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "34 0.37", "4 -0.36", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "6 -0.73", "7 -0.57", "8 0.41", "9 0.3" } }, { 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 { 1, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 20 21 22 rings", "6 10 13 14 17 18 19 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }