PC-Compounds ::= { { id { id cid 51546390 }, 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, 75, 76, 77, 78 }, element { o, o, o, o, o, o, o, 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, 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, h, h, h, h, h }, charge { { aid 8, value 1 }, { aid 9, value 1 }, { aid 10, value 1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33 }, aid2 { 14, 20, 17, 25, 18, 55, 20, 24, 21, 64, 22, 65, 25, 31, 13, 23, 41, 42, 15, 46, 47, 48, 19, 29, 53, 54, 27, 72, 73, 33, 76, 77, 78, 14, 16, 34, 18, 35, 16, 17, 36, 37, 38, 18, 39, 40, 21, 22, 43, 21, 44, 45, 24, 26, 28, 49, 50, 51, 52, 27, 56, 57, 58, 59, 30, 60, 61, 62, 63, 66, 67, 68, 32, 69, 70, 32, 33, 71, 74, 75 }, order { 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, 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, 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 } }, stereo { tetrahedral { center 13, above 8, top 14, bottom 16, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 18, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 16, bottom 17, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 18, bottom 15, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 17, bottom 14, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 10, top 22, bottom 21, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 1, top 21, bottom 4, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 5, top 20, bottom 19, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 6, top 24, bottom 19, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 2, top 7, bottom 27, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 11, top 25, bottom 30, below 60, 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, 74, 75, 76, 77, 78 }, conformers { { x { { -17783, 10, -4 }, { 29705, 10, -4 }, { 5204, 10, -4 }, { -30059, 10, -4 }, { -34759, 10, -4 }, { -58197, 10, -4 }, { 44058, 10, -4 }, { -15285, 10, -4 }, { 33233, 10, -4 }, { -61813, 10, -4 }, { 57909, 10, -4 }, { 61313, 10, -4 }, { -4554, 10, -4 }, { -5854, 10, -4 }, { 2039, 10, -3 }, { 8913, 10, -4 }, { 195, 10, -2 }, { 5887, 10, -4 }, { -49256, 10, -4 }, { -26483, 10, -4 }, { -38906, 10, -4 }, { -5206, 10, -3 }, { -18862, 10, -4 }, { -38703, 10, -4 }, { 3855, 10, -3 }, { -61127, 10, -4 }, { 49341, 10, -4 }, { -2958, 10, -3 }, { -60017, 10, -4 }, { 57864, 10, -4 }, { 53996, 10, -4 }, { 60465, 10, -4 }, { 56967, 10, -4 }, { -6179, 10, -4 }, { -5882, 10, -4 }, { 20871, 10, -4 }, { 9812, 10, -4 }, { 9712, 10, -4 }, { 20574, 10, -4 }, { 5067, 10, -4 }, { -12677, 10, -4 }, { -23794, 10, -4 }, { -45769, 10, -4 }, { -21168, 10, -4 }, { -4312, 10, -3 }, { 34355, 10, -4 }, { 33813, 10, -4 }, { 41317, 10, -4 }, { -22468, 10, -4 }, { -9892, 10, -4 }, { -40277, 10, -4 }, { -33599, 10, -4 }, { -68651, 10, -4 }, { -66116, 10, -4 }, { 5787, 10, -4 }, { 32473, 10, -4 }, { -71249, 10, -4 }, { -57128, 10, -4 }, { -62237, 10, -4 }, { 44608, 10, -4 }, { -32388, 10, -4 }, { -38579, 10, -4 }, { -26065, 10, -4 }, { -30709, 10, -4 }, { -59864, 10, -4 }, { -53711, 10, -4 }, { -56236, 10, -4 }, { -69976, 10, -4 }, { 67372, 10, -4 }, { 5261, 10, -3 }, { 68048, 10, -4 }, { 52205, 10, -4 }, { 64568, 10, -4 }, { 64943, 10, -4 }, { 48012, 10, -4 }, { 54144, 10, -4 }, { 69947, 10, -4 }, { 63185, 10, -4 } }, y { { -1129, 10, -4 }, { -5461, 10, -4 }, { -16735, 10, -4 }, { 5319, 10, -4 }, { -23381, 10, -4 }, { 7054, 10, -4 }, { -1178, 10, -4 }, { 2735, 10, -3 }, { 22614, 10, -4 }, { -19836, 10, -4 }, { -11679, 10, -4 }, { 17154, 10, -4 }, { 19134, 10, -4 }, { 463, 10, -3 }, { 1676, 10, -3 }, { 25245, 10, -4 }, { 2248, 10, -4 }, { -3937, 10, -4 }, { -15488, 10, -4 }, { -5641, 10, -4 }, { -11723, 10, -4 }, { -3808, 10, -4 }, { 3957, 10, -3 }, { 1524, 10, -4 }, { -1125, 10, -3 }, { -7759, 10, -4 }, { -1984, 10, -3 }, { 47176, 10, -4 }, { -3123, 10, -3 }, { -26543, 10, -4 }, { -5637, 10, -4 }, { -1732, 10, -3 }, { 3798, 10, -4 }, { 19578, 10, -4 }, { 4368, 10, -4 }, { 17259, 10, -4 }, { 35425, 10, -4 }, { 2606, 10, -3 }, { 1989, 10, -4 }, { -5859, 10, -4 }, { 29792, 10, -4 }, { 21626, 10, -4 }, { -2422, 10, -3 }, { -13244, 10, -4 }, { -4692, 10, -4 }, { 32338, 10, -4 }, { 22625, 10, -4 }, { 17321, 10, -4 }, { 36424, 10, -4 }, { 45718, 10, -4 }, { 10534, 10, -4 }, { -5863, 10, -4 }, { -22679, 10, -4 }, { -11917, 10, -4 }, { -15364, 10, -4 }, { -17944, 10, -4 }, { -10152, 10, -4 }, { -16358, 10, -4 }, { 566, 10, -4 }, { -27462, 10, -4 }, { 56196, 10, -4 }, { 41074, 10, -4 }, { 50234, 10, -4 }, { -29522, 10, -4 }, { 14223, 10, -4 }, { -38859, 10, -4 }, { -27535, 10, -4 }, { -35422, 10, -4 }, { -30112, 10, -4 }, { -3538, 10, -3 }, { -20359, 10, -4 }, { -7273, 10, -4 }, { -17681, 10, -4 }, { 117, 10, -4 }, { 541, 10, -3 }, { 21657, 10, -4 }, { 16594, 10, -4 }, { 23437, 10, -4 } }, z { { 9996, 10, -4 }, { 12562, 10, -4 }, { 3143, 10, -4 }, { -875, 10, -3 }, { 13309, 10, -4 }, { -7079, 10, -4 }, { -5608, 10, -4 }, { 3015, 10, -4 }, { 6094, 10, -4 }, { 2323, 10, -4 }, { 18475, 10, -4 }, { -20671, 10, -4 }, { 934, 10, -3 }, { 4619, 10, -4 }, { 10911, 10, -4 }, { 5535, 10, -4 }, { 6172, 10, -4 }, { 9507, 10, -4 }, { -4467, 10, -4 }, { -383, 10, -4 }, { 6195, 10, -4 }, { -14114, 10, -4 }, { 10656, 10, -4 }, { -19477, 10, -4 }, { 2998, 10, -4 }, { -25804, 10, -4 }, { 9784, 10, -4 }, { 3159, 10, -4 }, { 11678, 10, -4 }, { -1059, 10, -4 }, { -14132, 10, -4 }, { -12583, 10, -4 }, { -25345, 10, -4 }, { 20185, 10, -4 }, { -6378, 10, -4 }, { 2185, 10, -3 }, { 9503, 10, -4 }, { -5395, 10, -4 }, { -4774, 10, -4 }, { 20272, 10, -4 }, { -6645, 10, -4 }, { 2166, 10, -4 }, { -10145, 10, -4 }, { -627, 10, -3 }, { 13483, 10, -4 }, { 926, 10, -3 }, { -4178, 10, -4 }, { 9629, 10, -4 }, { 205, 10, -2 }, { 11764, 10, -4 }, { -25509, 10, -4 }, { -25776, 10, -4 }, { -4815, 10, -4 }, { 73, 10, -2 }, { -6466, 10, -4 }, { -3273, 10, -4 }, { -22384, 10, -4 }, { -31272, 10, -4 }, { -32851, 10, -4 }, { 16084, 10, -4 }, { 8683, 10, -4 }, { 1847, 10, -4 }, { -6751, 10, -4 }, { 6948, 10, -4 }, { -13434, 10, -4 }, { 7052, 10, -4 }, { 21229, 10, -4 }, { 1339, 10, -3 }, { 3079, 10, -4 }, { -4888, 10, -4 }, { -19743, 10, -4 }, { 25681, 10, -4 }, { 23324, 10, -4 }, { -31879, 10, -4 }, { -31435, 10, -4 }, { -1483, 10, -3 }, { -15103, 10, -4 }, { -28598, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0312891600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 857504, 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 { 116834, 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 { "10319926 262 13110697067868127575", "10622 236 18046622309882029138", "10692045 39 7997706276710267004", "11991303 11 18121503445253107197", "12120059 20 17701250580490330982", "12422481 6 16774083959761519277", "12788726 201 18411987944610376506", "13540713 4 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{ 61313, 10, -2 }, { 1769, 10, -2 }, { 407, 10, -2 }, { 196, 10, -2 }, { 495, 10, -2 }, { 453, 10, -2 }, { -123, 10, -2 }, { -1318, 10, -2 }, { -787, 10, -2 }, { -338, 10, -2 }, { 155, 10, -2 }, { 6, 10, -1 }, { -33, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1248551, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3513, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 93, 50, 98, 65, 31, 64, 47, 61, 71, 25, 92, 15, 88, 60, 76, 63, 33, 17, 95, 23, 43, 12, 72, 102, 57, 55, 8, 52, 18, 90, 45, 97, 70, 53, 9, 96, 77, 99, 35, 32, 83, 87, 41, 27, 58, 73, 40, 56, 86, 85, 69, 44, 68, 46, 29, 2, 81, 14, 59, 20, 16, 66, 30, 101, 26, 62, 28, 91, 89, 80, 13, 79, 49, 22, 34, 54, 74, 36, 11, 42, 84, 67, 75, 48, 4, 7, 37, 51, 5, 103, 38, 6, 82, 21, 10, 19, 78, 100, 94, 24, 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 { "46", "1 -0.56", "10 -0.91", "11 -0.99", "12 -0.85", "13 0.5", "14 0.28", "15 0.5", "17 0.28", "18 0.28", "19 0.5", "2 -0.56", "20 0.56", "21 0.28", "22 0.28", "23 0.5", "24 0.28", "25 0.56", "27 0.27", "29 0.5", "3 -0.68", "30 0.14", "31 -0.06", "32 -0.29", "33 0.64", "4 -0.56", "41 0.45", "42 0.45", "46 0.45", "47 0.45", "48 0.45", "5 -0.68", "53 0.45", "54 0.45", "55 0.4", "6 -0.68", "64 0.4", "65 0.4", "7 -0.36", "71 0.15", "72 0.36", "73 0.36", "76 0.45", "77 0.45", "78 0.45", "8 -0.91", "9 -0.85" } }, { 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 { 112, 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 { "23", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 12 cation", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 cation", "1 9 donor", "6 13 14 15 16 17 18 rings", "6 4 19 20 21 22 24 rings", "6 7 25 27 30 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 11, atom-chiral-def 11, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }