PC-Compounds ::= { { id { id cid 60183824 }, 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 { f, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39 }, aid2 { 40, 9, 17, 15, 22, 74, 10, 12, 15, 11, 24, 25, 14, 21, 26, 9, 10, 13, 41, 11, 42, 43, 44, 45, 46, 22, 23, 47, 48, 49, 50, 15, 16, 18, 19, 20, 51, 52, 20, 27, 21, 28, 29, 30, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65, 33, 67, 32, 66, 35, 68, 34, 69, 36, 37, 34, 70, 35, 71, 72, 73, 38, 75, 39, 76, 40, 77, 40, 78 }, order { single, single, single, double, 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, single, single, double, single, double, double, double, 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, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 11, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 22, bottom 23, below 47, 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 { { -86835, 10, -4 }, { 7892, 10, -4 }, { 17684, 10, -4 }, { -24398, 10, -4 }, { 546, 10, -3 }, { -28096, 10, -4 }, { 35526, 10, -4 }, { -8119, 10, -4 }, { -449, 10, -3 }, { 2868, 10, -4 }, { -15676, 10, -4 }, { -5217, 10, -4 }, { -1071, 10, -3 }, { 27642, 10, -4 }, { 16811, 10, -4 }, { 32593, 10, -4 }, { 1348, 10, -3 }, { 26868, 10, -4 }, { 43562, 10, -4 }, { 17774, 10, -4 }, { 45133, 10, -4 }, { -11147, 10, -4 }, { 88, 10, -4 }, { -39622, 10, -4 }, { -28127, 10, -4 }, { 34295, 10, -4 }, { 30642, 10, -4 }, { 52337, 10, -4 }, { 1265, 10, -3 }, { 55028, 10, -4 }, { -52239, 10, -4 }, { 62277, 10, -4 }, { 25404, 10, -4 }, { 63582, 10, -4 }, { 164, 10, -2 }, { -60388, 10, -4 }, { -55777, 10, -4 }, { -72076, 10, -4 }, { -67466, 10, -4 }, { -75615, 10, -4 }, { -17351, 10, -4 }, { -2692, 10, -4 }, { 11953, 10, -4 }, { -38, 10, -4 }, { -13031, 10, -4 }, { -16629, 10, -4 }, { -13057, 10, -4 }, { -19579, 10, -4 }, { -12536, 10, -4 }, { -2175, 10, -4 }, { 22398, 10, -4 }, { 6756, 10, -4 }, { -11756, 10, -4 }, { -5426, 10, -4 }, { 7237, 10, -4 }, { -8176, 10, -4 }, { 5018, 10, -4 }, { -41046, 10, -4 }, { -38054, 10, -4 }, { -35915, 10, -4 }, { -2971, 10, -3 }, { -18748, 10, -4 }, { 29207, 10, -4 }, { 287, 10, -2 }, { 44293, 10, -4 }, { 51448, 10, -4 }, { 37682, 10, -4 }, { 5638, 10, -4 }, { 56109, 10, -4 }, { 69046, 10, -4 }, { 28355, 10, -4 }, { 71367, 10, -4 }, { 12309, 10, -4 }, { -27915, 10, -4 }, { -57813, 10, -4 }, { -49501, 10, -4 }, { -78433, 10, -4 }, { -7022, 10, -3 } }, y { { 11848, 10, -4 }, { -7664, 10, -4 }, { 11881, 10, -4 }, { 16454, 10, -4 }, { 19412, 10, -4 }, { -11077, 10, -4 }, { 18276, 10, -4 }, { 10084, 10, -4 }, { -4751, 10, -4 }, { 19914, 10, -4 }, { -14227, 10, -4 }, { 244, 10, -2 }, { 12643, 10, -4 }, { 949, 10, -3 }, { 13595, 10, -4 }, { -3233, 10, -4 }, { -20595, 10, -4 }, { -15249, 10, -4 }, { -2034, 10, -4 }, { -23368, 10, -4 }, { 11556, 10, -4 }, { 13033, 10, -4 }, { 35535, 10, -4 }, { -16063, 10, -4 }, { -16701, 10, -4 }, { 32721, 10, -4 }, { -18696, 10, -4 }, { -11204, 10, -4 }, { -34813, 10, -4 }, { 16466, 10, -4 }, { -8605, 10, -4 }, { -6449, 10, -4 }, { -30068, 10, -4 }, { 7185, 10, -4 }, { -38115, 10, -4 }, { -13119, 10, -4 }, { 2818, 10, -4 }, { -6213, 10, -4 }, { 9724, 10, -4 }, { 5208, 10, -4 }, { 12583, 10, -4 }, { -5846, 10, -4 }, { 1798, 10, -3 }, { 30241, 10, -4 }, { -24709, 10, -4 }, { -13588, 10, -4 }, { 28804, 10, -4 }, { 7313, 10, -4 }, { 23294, 10, -4 }, { 9628, 10, -4 }, { -21304, 10, -4 }, { -28325, 10, -4 }, { 3832, 10, -4 }, { 11007, 10, -4 }, { 32132, 10, -4 }, { 40297, 10, -4 }, { 43291, 10, -4 }, { -26889, 10, -4 }, { -14673, 10, -4 }, { -1206, 10, -3 }, { -27555, 10, -4 }, { -15019, 10, -4 }, { 36002, 10, -4 }, { 35805, 10, -4 }, { 37108, 10, -4 }, { -2187, 10, -3 }, { -12531, 10, -4 }, { -413, 10, -2 }, { 27064, 10, -4 }, { -13486, 10, -4 }, { -3264, 10, -3 }, { 10673, 10, -4 }, { -46991, 10, -4 }, { 8935, 10, -4 }, { -22052, 10, -4 }, { 6464, 10, -4 }, { -9734, 10, -4 }, { 18622, 10, -4 } }, z { { -556, 10, -4 }, { -14969, 10, -4 }, { 26119, 10, -4 }, { 28756, 10, -4 }, { 7939, 10, -4 }, { -5923, 10, -4 }, { -1863, 10, -4 }, { -11295, 10, -4 }, { -8395, 10, -4 }, { -6565, 10, -4 }, { -12788, 10, -4 }, { 16555, 10, -4 }, { -26223, 10, -4 }, { 522, 10, -3 }, { 13948, 10, -4 }, { 2738, 10, -4 }, { -12758, 10, -4 }, { 8566, 10, -4 }, { -6329, 10, -4 }, { 1485, 10, -4 }, { -9042, 10, -4 }, { 24854, 10, -4 }, { 25493, 10, -4 }, { -13477, 10, -4 }, { 7611, 10, -4 }, { -1407, 10, -4 }, { 21649, 10, -4 }, { -12482, 10, -4 }, { 7842, 10, -4 }, { -17634, 10, -4 }, { -10027, 10, -4 }, { -21107, 10, -4 }, { 27763, 10, -4 }, { -23633, 10, -4 }, { 20869, 10, -4 }, { 356, 10, -4 }, { -17207, 10, -4 }, { 3555, 10, -4 }, { -1401, 10, -3 }, { -3628, 10, -4 }, { -5931, 10, -4 }, { 231, 10, -3 }, { -12282, 10, -4 }, { -8874, 10, -4 }, { -10967, 10, -4 }, { -23698, 10, -4 }, { 10269, 10, -4 }, { -29765, 10, -4 }, { -28045, 10, -4 }, { -32382, 10, -4 }, { -191, 10, -2 }, { -16607, 10, -4 }, { 19127, 10, -4 }, { 33958, 10, -4 }, { 33032, 10, -4 }, { 30889, 10, -4 }, { 19523, 10, -4 }, { -12247, 10, -4 }, { -24267, 10, -4 }, { 13738, 10, -4 }, { 7574, 10, -4 }, { 12938, 10, -4 }, { -10502, 10, -4 }, { 7444, 10, -4 }, { -836, 10, -4 }, { -10615, 10, -4 }, { 27201, 10, -4 }, { 2639, 10, -4 }, { -19679, 10, -4 }, { -25878, 10, -4 }, { 37892, 10, -4 }, { -3037, 10, -3 }, { 25605, 10, -4 }, { 33821, 10, -4 }, { 5982, 10, -4 }, { -25297, 10, -4 }, { 11625, 10, -4 }, { -19592, 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 "0396551000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1220876, 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 { 50837, 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 { "10165383 225 17748829640185670574", "10258939 38 16443337650944122879", "10675989 125 18340762766722033368", "11093857 5 17753332259616589962", "11479125 193 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18193558865847627046" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78336, 10, -2 }, { 1615, 10, -2 }, { 376, 10, -2 }, { 285, 10, -2 }, { 2932, 10, -2 }, { 144, 10, -2 }, { 143, 10, -2 }, { -255, 10, -2 }, { -963, 10, -2 }, { -309, 10, -2 }, { 259, 10, -2 }, { -154, 10, -2 }, { -75, 10, -2 }, { -159, 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 { 1694419, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4326, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 4, 34, 13, 29, 7, 31, 15, 26, 32, 41, 23, 42, 38, 17, 6, 9, 30, 21, 5, 40, 24, 39, 33, 27, 14, 16, 25, 37, 28, 10, 22, 12, 36, 11, 3, 19, 35, 18, 8, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.19", "10 0.3", "11 0.27", "12 0.3", "14 -0.24", "15 0.71", "16 -0.05", "17 0.42", "18 0.05", "2 -0.56", "20 -0.14", "21 -0.15", "22 0.28", "24 0.41", "25 0.27", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.68", "40 0.19", "5 -0.66", "6 -0.81", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "9 0.28" } }, { 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 { 72, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 cation", "1 7 cation", "5 7 14 16 19 21 rings", "6 18 20 27 29 33 35 rings", "6 19 21 28 30 32 34 rings", "6 31 36 37 38 39 40 rings" } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }