PC-Compounds ::= { { id { id cid 68051369 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 15, 21, 31, 9, 14, 22, 12, 21, 43, 16, 27, 53, 14, 26, 24, 34, 35, 25, 31, 55, 10, 17, 13, 18, 12, 13, 15, 36, 37, 38, 16, 19, 20, 20, 39, 19, 40, 41, 42, 46, 47, 26, 48, 24, 25, 44, 45, 49, 50, 51, 52, 54, 29, 30, 31, 32, 33, 32, 56, 33, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 86469, 10, -4 }, { -53353, 10, -4 }, { 30157, 10, -4 }, { 84766, 10, -4 }, { -6685, 10, -4 }, { 16883, 10, -4 }, { -95693, 10, -4 }, { -6308, 10, -3 }, { 33383, 10, -4 }, { 47234, 10, -4 }, { 66463, 10, -4 }, { 73156, 10, -4 }, { 53308, 10, -4 }, { 17076, 10, -4 }, { 73533, 10, -4 }, { 629, 10, -3 }, { 23251, 10, -4 }, { 5427, 10, -3 }, { 67421, 10, -4 }, { 9536, 10, -4 }, { 92984, 10, -4 }, { 38379, 10, -4 }, { -86201, 10, -4 }, { -90444, 10, -4 }, { -75389, 10, -4 }, { 30003, 10, -4 }, { -18082, 10, -4 }, { -40856, 10, -4 }, { -17106, 10, -4 }, { -30444, 10, -4 }, { -52723, 10, -4 }, { -28493, 10, -4 }, { -41831, 10, -4 }, { -94531, 10, -4 }, { -109649, 10, -4 }, { 66126, 10, -4 }, { 76246, 10, -4 }, { 47846, 10, -4 }, { 24862, 10, -4 }, { 49643, 10, -4 }, { 72846, 10, -4 }, { 2027, 10, -4 }, { 81622, 10, -4 }, { -94883, 10, -4 }, { -82511, 10, -4 }, { 101803, 10, -4 }, { 96713, 10, -4 }, { 49159, 10, -4 }, { -97681, 10, -4 }, { -81581, 10, -4 }, { -7868, 10, -3 }, { -73287, 10, -4 }, { -8151, 10, -4 }, { 32788, 10, -4 }, { -61968, 10, -4 }, { -7723, 10, -4 }, { -31336, 10, -4 }, { -27527, 10, -4 }, { -51299, 10, -4 }, { -100078, 10, -4 }, { -98293, 10, -4 }, { -84029, 10, -4 }, { -113477, 10, -4 }, { -116146, 10, -4 }, { -110647, 10, -4 } }, y { { 12052, 10, -4 }, { 23418, 10, -4 }, { -16955, 10, -4 }, { 27536, 10, -4 }, { -17312, 10, -4 }, { -32942, 10, -4 }, { -173, 10, -4 }, { 12707, 10, -4 }, { -4977, 10, -4 }, { -397, 10, -4 }, { 12039, 10, -4 }, { 20551, 10, -4 }, { 76, 10, -2 }, { -21413, 10, -4 }, { 8138, 10, -4 }, { -13296, 10, -4 }, { 2602, 10, -4 }, { -4049, 10, -4 }, { 223, 10, -4 }, { -178, 10, -3 }, { 17991, 10, -4 }, { -26498, 10, -4 }, { 13907, 10, -4 }, { -121, 10, -4 }, { 20282, 10, -4 }, { -36126, 10, -4 }, { -9356, 10, -4 }, { 6511, 10, -4 }, { 328, 10, -3 }, { -1406, 10, -3 }, { 14789, 10, -4 }, { 11214, 10, -4 }, { -6126, 10, -4 }, { -1351, 10, -3 }, { 4251, 10, -4 }, { 28013, 10, -4 }, { 14229, 10, -4 }, { 10454, 10, -4 }, { 12009, 10, -4 }, { -10259, 10, -4 }, { -2691, 10, -4 }, { 4746, 10, -4 }, { 3482, 10, -3 }, { 20588, 10, -4 }, { 13212, 10, -4 }, { 23239, 10, -4 }, { 10006, 10, -4 }, { -25662, 10, -4 }, { -4273, 10, -4 }, { -657, 10, -3 }, { 21193, 10, -4 }, { 3039, 10, -3 }, { -27318, 10, -4 }, { -45212, 10, -4 }, { 5967, 10, -4 }, { 7139, 10, -4 }, { -23917, 10, -4 }, { 21017, 10, -4 }, { -10306, 10, -4 }, { -21055, 10, -4 }, { -13493, 10, -4 }, { -16592, 10, -4 }, { 4374, 10, -4 }, { -2261, 10, -4 }, { 14493, 10, -4 } }, z { { -11588, 10, -4 }, { 16088, 10, -4 }, { 2767, 10, -4 }, { 7186, 10, -4 }, { 1517, 10, -4 }, { 11158, 10, -4 }, { -11389, 10, -4 }, { -2032, 10, -4 }, { -378, 10, -3 }, { -5662, 10, -4 }, { 2264, 10, -4 }, { 12684, 10, -4 }, { 4029, 10, -4 }, { 4743, 10, -4 }, { -9191, 10, -4 }, { -212, 10, -4 }, { -8412, 10, -4 }, { -17136, 10, -4 }, { -18926, 10, -4 }, { -6524, 10, -4 }, { -226, 10, -4 }, { 8297, 10, -4 }, { 6655, 10, -4 }, { 2211, 10, -4 }, { -2049, 10, -4 }, { 13369, 10, -4 }, { 2915, 10, -4 }, { 5707, 10, -4 }, { 8741, 10, -4 }, { -1514, 10, -4 }, { 7152, 10, -4 }, { 10136, 10, -4 }, { -117, 10, -4 }, { -17315, 10, -4 }, { -11546, 10, -4 }, { 16555, 10, -4 }, { 21094, 10, -4 }, { 12997, 10, -4 }, { -13578, 10, -4 }, { -24771, 10, -4 }, { -27878, 10, -4 }, { -10878, 10, -4 }, { 774, 10, -4 }, { 6993, 10, -4 }, { 16971, 10, -4 }, { -4047, 10, -4 }, { 6321, 10, -4 }, { 8186, 10, -4 }, { 9349, 10, -4 }, { 2888, 10, -4 }, { -12449, 10, -4 }, { 1621, 10, -4 }, { 2366, 10, -4 }, { 18504, 10, -4 }, { -953, 10, -3 }, { 12627, 10, -4 }, { -6012, 10, -4 }, { 1473, 10, -3 }, { -341, 10, -3 }, { -11619, 10, -4 }, { -27607, 10, -4 }, { -17852, 10, -4 }, { -21817, 10, -4 }, { -5584, 10, -4 }, { -7816, 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 "040E61A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1069958, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71195, 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 { "10 15 17894352167814565641", "10006869 2 18339357462655346340", "10076449 9 15410896258680583241", "10162869 55 18040998475445712783", "10209105 3 9222969048943700856", "10533779 47 11819275517145945725", "10577160 183 12757150217408592833", "10674148 151 8862942767211656389", "11297750 10 16953651651215644606", "11693224 71 17676203572349407715", "12120059 9 15213024852132900705", "12373685 5 17240198850710004907", "12838862 33 18259700112180068453", "13673619 4 12391510858594353187", "14118638 360 18335703789526728409", "14344974 52 17989204884232770541", "14400156 96 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17989210352565486945", "9961470 85 18124032601449714088", "9962374 69 18190736427778182235" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67866, 10, -2 }, { 3558, 10, -2 }, { 293, 10, -2 }, { 139, 10, -2 }, { 478, 10, -1 }, { 169, 10, -2 }, { -31, 10, -2 }, { -2317, 10, -2 }, { -1064, 10, -2 }, { -34, 10, -1 }, { 152, 10, -2 }, { -3, 10, -1 }, { 8, 10, -2 }, { -158, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1477533, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3681, 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, 21, 41, 43, 29, 44, 69, 7, 45, 37, 50, 19, 66, 30, 73, 27, 48, 64, 54, 24, 31, 60, 26, 51, 14, 10, 55, 40, 57, 9, 34, 8, 61, 12, 16, 17, 42, 39, 74, 67, 62, 56, 49, 63, 59, 46, 2, 53, 22, 71, 52, 20, 72, 15, 47, 13, 58, 28, 6, 32, 33, 38, 18, 36, 3, 65, 5, 23, 70, 11, 25, 4, 35, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.36", "10 0.03", "11 -0.14", "12 0.41", "13 -0.15", "14 0.14", "15 0.08", "16 0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.55", "22 -0.3", "24 0.27", "25 0.3", "26 0.08", "27 0.1", "28 0.09", "29 -0.15", "3 0.33", "30 -0.15", "31 0.54", "32 -0.15", "33 -0.15", "34 0.27", "35 0.27", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.36", "48 0.15", "5 -0.6", "53 0.4", "54 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "7 -0.81", "8 -0.73", "9 -0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 98, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "1 7 cation", "1 8 donor", "3 3 6 14 cation", "5 3 6 14 22 26 rings", "6 1 4 11 12 15 21 rings", "6 10 11 13 15 18 19 rings", "6 27 28 29 30 32 33 rings", "6 3 9 14 16 17 20 rings" } } }, count { heavy-atom 35, 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 5 } } }