PC-Compounds ::= { { id { id cid 181796 }, 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 }, element { o, o, o, o, o, o, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 19, 25, 20, 26, 23, 27, 24, 28, 21, 45, 22, 46, 8, 9, 11, 29, 10, 12, 30, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 39, 40, 15, 17, 16, 18, 19, 41, 20, 42, 21, 43, 22, 44, 23, 24, 23, 24, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, 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, double, single, double, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 9, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 12, below 30, 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 }, conformers { { x { { -46486, 10, -4 }, { 52701, 10, -4 }, { -67612, 10, -4 }, { 69102, 10, -4 }, { -63649, 10, -4 }, { 57871, 10, -4 }, { -7507, 10, -4 }, { 7687, 10, -4 }, { -16743, 10, -4 }, { 13074, 10, -4 }, { -12328, 10, -4 }, { 10584, 10, -4 }, { -30343, 10, -4 }, { 28078, 10, -4 }, { -32137, 10, -4 }, { 33497, 10, -4 }, { -40794, 10, -4 }, { 36102, 10, -4 }, { -44706, 10, -4 }, { 47342, 10, -4 }, { -53362, 10, -4 }, { 49947, 10, -4 }, { -55319, 10, -4 }, { 55567, 10, -4 }, { -44242, 10, -4 }, { 55949, 10, -4 }, { -76519, 10, -4 }, { 74245, 10, -4 }, { -8698, 10, -4 }, { 13057, 10, -4 }, { -17959, 10, -4 }, { -12019, 10, -4 }, { 10104, 10, -4 }, { 8412, 10, -4 }, { -13548, 10, -4 }, { -5203, 10, -4 }, { -21916, 10, -4 }, { 2135, 10, -3 }, { 6239, 10, -4 }, { 667, 10, -3 }, { -2388, 10, -3 }, { 27109, 10, -4 }, { -3927, 10, -3 }, { 317, 10, -2 }, { -60447, 10, -4 }, { 52255, 10, -4 }, { -46123, 10, -4 }, { -51083, 10, -4 }, { -33869, 10, -4 }, { 60243, 10, -4 }, { 46946, 10, -4 }, { 63334, 10, -4 }, { -72287, 10, -4 }, { -85869, 10, -4 }, { -78692, 10, -4 }, { 76013, 10, -4 }, { 67623, 10, -4 }, { 8386, 10, -3 } }, y { { -24476, 10, -4 }, { -18615, 10, -4 }, { -10057, 10, -4 }, { -3519, 10, -4 }, { 16141, 10, -4 }, { 14791, 10, -4 }, { 12084, 10, -4 }, { 13729, 10, -4 }, { 13839, 10, -4 }, { 3003, 10, -4 }, { 21472, 10, -4 }, { 27875, 10, -4 }, { 7448, 10, -4 }, { 1254, 10, -4 }, { -5676, 10, -4 }, { -7959, 10, -4 }, { 14816, 10, -4 }, { 8895, 10, -4 }, { -11584, 10, -4 }, { -9576, 10, -4 }, { 8906, 10, -4 }, { 7276, 10, -4 }, { -4294, 10, -4 }, { -1959, 10, -4 }, { -3467, 10, -3 }, { -13922, 10, -4 }, { -8753, 10, -4 }, { -16468, 10, -4 }, { 1837, 10, -4 }, { 12668, 10, -4 }, { 24487, 10, -4 }, { 9517, 10, -4 }, { 5273, 10, -4 }, { -6678, 10, -4 }, { 31777, 10, -4 }, { 21532, 10, -4 }, { 18147, 10, -4 }, { 29673, 10, -4 }, { 29439, 10, -4 }, { 35594, 10, -4 }, { -11386, 10, -4 }, { -13891, 10, -4 }, { 25122, 10, -4 }, { 16035, 10, -4 }, { 25047, 10, -4 }, { 20625, 10, -4 }, { -4436, 10, -3 }, { -335, 10, -2 }, { -34424, 10, -4 }, { -22237, 10, -4 }, { -10449, 10, -4 }, { -586, 10, -3 }, { -13455, 10, -4 }, { -13832, 10, -4 }, { 179, 10, -3 }, { -22053, 10, -4 }, { -2211, 10, -3 }, { -15175, 10, -4 } }, z { { -9349, 10, -4 }, { 13918, 10, -4 }, { 1285, 10, -4 }, { -2524, 10, -4 }, { 9338, 10, -4 }, { -20006, 10, -4 }, { 8362, 10, -4 }, { 5114, 10, -4 }, { -3946, 10, -4 }, { -4635, 10, -4 }, { 19513, 10, -4 }, { -187, 10, -4 }, { -2545, 10, -4 }, { -4073, 10, -4 }, { -6623, 10, -4 }, { 4734, 10, -4 }, { 2802, 10, -4 }, { -12378, 10, -4 }, { -5323, 10, -4 }, { 525, 10, -3 }, { 4103, 10, -4 }, { -11863, 10, -4 }, { 4, 10, -3 }, { -3049, 10, -4 }, { 37, 10, -3 }, { 26989, 10, -4 }, { -9771, 10, -4 }, { -5548, 10, -4 }, { 12161, 10, -4 }, { 14645, 10, -4 }, { -6353, 10, -4 }, { -1285, 10, -3 }, { -14954, 10, -4 }, { -2358, 10, -4 }, { 16033, 10, -4 }, { 27834, 10, -4 }, { 2361, 10, -3 }, { -924, 10, -4 }, { -10113, 10, -4 }, { 65, 10, -2 }, { -10787, 10, -4 }, { 11223, 10, -4 }, { 5899, 10, -4 }, { -19287, 10, -4 }, { 11577, 10, -4 }, { -25394, 10, -4 }, { -4333, 10, -4 }, { 8834, 10, -4 }, { 3858, 10, -4 }, { 32643, 10, -4 }, { 32157, 10, -4 }, { 26472, 10, -4 }, { -18703, 10, -4 }, { -7251, 10, -4 }, { -11751, 10, -4 }, { 3686, 10, -4 }, { -12208, 10, -4 }, { -10603, 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 "0002C62400000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1187176, 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 { 55998, 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 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18191897606725644509", "23559900 14 18197772414023174641", "23569914 152 15146531761156716035", "2838139 119 7853577868387028415", "3004659 81 18335139782847438580", "3178227 256 15267338497710475126", "335352 9 18343301475547528293", "3383291 50 17703505580524293495", "3411729 13 17701527627635659696", "394071 54 14764338362898720032", "397830 11 16127795495894486634", "4015057 19 17313395555805722860", "4073 2 18117561953221735880", "4098825 35 17458621173189276717", "439807 62 18188211013436677363", "5104073 3 18059579152397825777", "559249 180 18343584032560377317", "59682541 52 16660361468201058766", "86090 222 16414660223070360788", "999808 66 18041856090336812883" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54101, 10, -2 }, { 2165, 10, -2 }, { 267, 10, -2 }, { 151, 10, -2 }, { 86, 10, -2 }, { 87, 10, -2 }, { -67, 10, -2 }, { 1089, 10, -2 }, { 214, 10, -2 }, { -215, 10, -2 }, { -41, 10, -2 }, { 238, 10, -2 }, { -5, 10, -2 }, { -289, 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 { 1126888, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3106, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 50, 32, 84, 28, 51, 63, 93, 74, 14, 69, 104, 108, 59, 114, 71, 23, 34, 102, 38, 86, 64, 105, 101, 54, 103, 36, 52, 33, 87, 30, 46, 80, 24, 68, 45, 37, 113, 121, 9, 107, 25, 89, 35, 106, 81, 99, 112, 48, 117, 21, 120, 66, 13, 72, 55, 16, 41, 76, 49, 116, 111, 20, 4, 56, 57, 22, 27, 115, 61, 65, 19, 12, 43, 78, 70, 95, 77, 62, 98, 42, 75, 85, 83, 53, 110, 91, 26, 58, 90, 92, 39, 100, 97, 2, 73, 6, 109, 96, 118, 67, 79, 18, 88, 7, 40, 44, 119, 47, 8, 3, 60, 94, 82, 1, 11, 15, 10, 17, 31, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.14", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 0.08", "22 0.08", "23 0.08", "24 0.08", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "3 -0.36", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.45", "46 0.45", "5 -0.53", "6 -0.53", "9 0.14" } }, { 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 { 9, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "4 7 8 9 10 hydrophobe", "6 13 15 17 19 21 23 rings", "6 14 16 18 20 22 24 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 44 } } }