PC-Compounds ::= { { id { id cid 10461270 }, 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 }, element { cl, cl, o, 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, 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, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 29, 29, 30, 30, 31, 31, 32, 32, 32, 34, 34, 34, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 40, 40, 40, 41, 41, 42 }, aid2 { 20, 22, 12, 27, 37, 28, 33, 40, 12, 13, 16, 28, 32, 34, 39, 42, 11, 12, 14, 15, 13, 17, 18, 19, 20, 43, 44, 45, 21, 46, 47, 22, 48, 23, 49, 24, 50, 25, 27, 29, 23, 51, 26, 28, 26, 52, 53, 30, 31, 54, 33, 55, 33, 56, 35, 57, 58, 36, 59, 60, 38, 39, 61, 62, 63, 64, 65, 66, 41, 67, 68, 69, 70, 71, 42, 72, 73 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 14, below 15, 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, 70, 71, 72, 73 }, conformers { { x { { 6509, 10, -4 }, { 6476, 10, -4 }, { 18832, 10, -4 }, { 46642, 10, -4 }, { -42008, 10, -4 }, { 83893, 10, -4 }, { 28265, 10, -4 }, { -48764, 10, -4 }, { -92365, 10, -4 }, { 7441, 10, -4 }, { 12429, 10, -4 }, { 1868, 10, -3 }, { 24624, 10, -4 }, { -558, 10, -3 }, { 6511, 10, -4 }, { 40369, 10, -4 }, { 6652, 10, -4 }, { 31378, 10, -4 }, { -16583, 10, -4 }, { -6882, 10, -4 }, { 51903, 10, -4 }, { 13333, 10, -4 }, { 25595, 10, -4 }, { -28889, 10, -4 }, { -19187, 10, -4 }, { -30191, 10, -4 }, { 54501, 10, -4 }, { -40364, 10, -4 }, { 6005, 10, -3 }, { 65245, 10, -4 }, { 70795, 10, -4 }, { -60348, 10, -4 }, { 73392, 10, -4 }, { -46432, 10, -4 }, { -72852, 10, -4 }, { -37508, 10, -4 }, { 50017, 10, -4 }, { -76614, 10, -4 }, { -80997, 10, -4 }, { 85977, 10, -4 }, { -88245, 10, -4 }, { -95701, 10, -4 }, { -221, 10, -4 }, { 3817, 10, -4 }, { 16361, 10, -4 }, { 42733, 10, -4 }, { 38497, 10, -4 }, { -2824, 10, -4 }, { 40632, 10, -4 }, { -16336, 10, -4 }, { 30704, 10, -4 }, { -20366, 10, -4 }, { -39735, 10, -4 }, { 58463, 10, -4 }, { 67297, 10, -4 }, { 7715, 10, -3 }, { -61573, 10, -4 }, { -58441, 10, -4 }, { -5598, 10, -3 }, { -41868, 10, -4 }, { -27751, 10, -4 }, { -42124, 10, -4 }, { -3584, 10, -3 }, { 49012, 10, -4 }, { 59866, 10, -4 }, { 4272, 10, -3 }, { -70595, 10, -4 }, { -78697, 10, -4 }, { 9473, 10, -3 }, { 77567, 10, -4 }, { 88391, 10, -4 }, { -91374, 10, -4 }, { -104855, 10, -4 } }, y { { -722, 10, -3 }, { -53767, 10, -4 }, { 18684, 10, -4 }, { 26264, 10, -4 }, { 23875, 10, -4 }, { 9325, 10, -4 }, { -2835, 10, -4 }, { 2105, 10, -4 }, { -4428, 10, -4 }, { -1093, 10, -4 }, { -15396, 10, -4 }, { 6606, 10, -4 }, { -15798, 10, -4 }, { 778, 10, -4 }, { 3842, 10, -4 }, { 404, 10, -4 }, { -27017, 10, -4 }, { -2769, 10, -3 }, { 5181, 10, -4 }, { -1761, 10, -4 }, { 2912, 10, -4 }, { -39103, 10, -4 }, { -39435, 10, -4 }, { 7044, 10, -4 }, { 103, 10, -4 }, { 4506, 10, -4 }, { 15735, 10, -4 }, { 11633, 10, -4 }, { -7757, 10, -4 }, { 17888, 10, -4 }, { -5603, 10, -4 }, { 5921, 10, -4 }, { 722, 10, -3 }, { -12262, 10, -4 }, { 6665, 10, -4 }, { -17456, 10, -4 }, { 39019, 10, -4 }, { 18503, 10, -4 }, { -442, 10, -3 }, { 22681, 10, -4 }, { 18889, 10, -4 }, { 7257, 10, -4 }, { -2169, 10, -4 }, { 14453, 10, -4 }, { 3074, 10, -4 }, { -755, 10, -3 }, { 9314, 10, -4 }, { -26667, 10, -4 }, { -28271, 10, -4 }, { 7384, 10, -4 }, { -48892, 10, -4 }, { -1834, 10, -4 }, { 5921, 10, -4 }, { -1777, 10, -3 }, { 27791, 10, -4 }, { -13938, 10, -4 }, { -1074, 10, -4 }, { 15736, 10, -4 }, { -1759, 10, -3 }, { -14549, 10, -4 }, { -12574, 10, -4 }, { -159, 10, -2 }, { -28205, 10, -4 }, { 39197, 10, -4 }, { 42401, 10, -4 }, { 4618, 10, -3 }, { 27491, 10, -4 }, { -13925, 10, -4 }, { 22488, 10, -4 }, { 26248, 10, -4 }, { 29454, 10, -4 }, { 28006, 10, -4 }, { 7034, 10, -4 } }, z { { -28245, 10, -4 }, { 9766, 10, -4 }, { -752, 10, -3 }, { -6219, 10, -4 }, { 4419, 10, -4 }, { 18207, 10, -4 }, { -9554, 10, -4 }, { 9602, 10, -4 }, { 303, 10, -4 }, { 1954, 10, -4 }, { 1098, 10, -4 }, { -558, 10, -3 }, { -5688, 10, -4 }, { -5169, 10, -4 }, { 16362, 10, -4 }, { -1673, 10, -3 }, { 5968, 10, -4 }, { -7838, 10, -4 }, { 2186, 10, -4 }, { -18822, 10, -4 }, { -745, 10, -3 }, { 3876, 10, -4 }, { -2972, 10, -4 }, { -4111, 10, -4 }, { -25122, 10, -4 }, { -17766, 10, -4 }, { -2612, 10, -4 }, { 3553, 10, -4 }, { -3658, 10, -4 }, { 6017, 10, -4 }, { 497, 10, -3 }, { 1756, 10, -3 }, { 9808, 10, -4 }, { 8307, 10, -4 }, { 9284, 10, -4 }, { 19389, 10, -4 }, { -807, 10, -4 }, { 3035, 10, -4 }, { 762, 10, -3 }, { 22777, 10, -4 }, { -4577, 10, -4 }, { -5621, 10, -4 }, { 22597, 10, -4 }, { 17084, 10, -4 }, { 21181, 10, -4 }, { -239, 10, -2 }, { -22851, 10, -4 }, { 11251, 10, -4 }, { -13403, 10, -4 }, { 12792, 10, -4 }, { -4638, 10, -4 }, { -35753, 10, -4 }, { -22772, 10, -4 }, { -7481, 10, -4 }, { 9785, 10, -4 }, { 7836, 10, -4 }, { 25915, 10, -4 }, { 22075, 10, -4 }, { 8458, 10, -4 }, { -136, 10, -3 }, { 19586, 10, -4 }, { 29197, 10, -4 }, { 18151, 10, -4 }, { 101, 10, -2 }, { -421, 10, -3 }, { -4736, 10, -4 }, { 4025, 10, -4 }, { 12326, 10, -4 }, { 29356, 10, -4 }, { 28821, 10, -4 }, { 14513, 10, -4 }, { -9535, 10, -4 }, { -11442, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009FA05600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1608967, 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 { 50838, 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 { "10076449 9 10087645909627690042", "11135609 201 18342731927690604762", "11135926 11 18261383452114477447", "11443803 9 17561077033687286308", "11719270 70 18334301958855090946", "12120059 9 17385444328645236387", "12422481 6 17823148963521786026", "12838862 33 18040709265291164227", "13692114 37 18334299794281777442", "13811026 1 18260832553126670496", "15840311 113 17917714582961730060", "16994733 274 16917344857952913762", "17913733 40 18409733945863457218", "19315958 150 18334865979141540419", "19319366 153 18343301431506163414", "22224240 67 18408606959123971795", "23576562 1 10519401031668481809", "27425 322 18200880681184955412", "3178227 256 18333729122720423520", "3633792 109 18114467735430048749", "4149490 64 18339359665220085214", "4173938 188 18201719605032646819", "4173938 306 17676479563016494479", "4340502 62 18410017620005796342", "4516262 110 18202556267943894852", "4874694 18 18259702295089091163", "57527293 21 16733271269613313078", "6081469 158 12179840602407988476", "6691757 9 18191003777661613610" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82966, 10, -2 }, { 258, 10, -1 }, { 404, 10, -2 }, { 19, 10, -1 }, { 2991, 10, -2 }, { 483, 10, -2 }, { -51, 10, -2 }, { -1952, 10, -2 }, { 1027, 10, -2 }, { -526, 10, -2 }, { 116, 10, -2 }, { -67, 10, -2 }, { -6, 10, -2 }, { 194, 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 { 1803131, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4573, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 163, 36, 76, 59, 69, 157, 62, 138, 161, 109, 135, 44, 110, 88, 46, 86, 74, 22, 114, 150, 130, 80, 126, 70, 13, 160, 83, 123, 100, 143, 26, 147, 162, 101, 60, 16, 73, 93, 6, 91, 146, 128, 58, 96, 104, 95, 92, 85, 141, 151, 19, 66, 57, 78, 34, 99, 49, 144, 165, 23, 113, 51, 40, 98, 52, 30, 159, 164, 115, 37, 121, 31, 75, 137, 10, 47, 107, 129, 145, 94, 127, 12, 134, 112, 20, 17, 152, 14, 118, 42, 102, 53, 55, 48, 24, 103, 119, 108, 148, 38, 120, 32, 116, 72, 142, 27, 106, 153, 81, 82, 41, 133, 117, 155, 65, 50, 25, 122, 111, 63, 29, 105, 125, 54, 132, 131, 97, 77, 15, 28, 90, 43, 39, 87, 7, 68, 18, 79, 140, 158, 64, 149, 5, 139, 56, 33, 124, 89, 61, 154, 67, 71, 35, 84, 45, 156, 8, 11, 4, 136, 9, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.18", "10 0.35", "11 -0.14", "12 0.57", "13 0.12", "14 -0.14", "16 0.44", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.18", "21 -0.14", "22 0.18", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 0.08", "28 0.54", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.44", "33 0.08", "34 0.3", "35 -0.14", "37 0.28", "38 -0.15", "39 0.16", "4 -0.36", "40 0.28", "41 -0.15", "42 0.16", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.36", "67 0.15", "68 0.15", "7 -0.48", "72 0.15", "73 0.15", "8 -0.66", "9 -0.62" } }, { 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 { 104, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 acceptor", "5 7 10 11 12 13 rings", "6 11 13 17 18 22 23 rings", "6 14 19 20 24 25 26 rings", "6 21 27 29 30 31 33 rings", "6 9 35 38 39 41 42 rings" } } }, count { heavy-atom 42, 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 } } }