PC-Compounds ::= { { id { id cid 5080385 }, 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 }, element { s, f, 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, 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 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35 }, aid2 { 20, 25, 33, 15, 23, 8, 9, 12, 36, 13, 15, 51, 19, 22, 23, 10, 13, 37, 11, 38, 39, 11, 40, 41, 42, 43, 14, 44, 45, 46, 47, 48, 49, 50, 16, 17, 18, 19, 52, 21, 53, 20, 21, 54, 26, 55, 56, 24, 25, 27, 28, 29, 30, 31, 57, 32, 58, 33, 59, 34, 60, 32, 61, 62, 35, 35, 63, 64 }, order { single, single, single, double, 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, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 13, below 37, parity any, 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 }, conformers { { x { { -3803, 10, -3 }, { -26108, 10, -4 }, { 26272, 10, -4 }, { -32925, 10, -4 }, { 46451, 10, -4 }, { 29856, 10, -4 }, { -16755, 10, -4 }, { 49935, 10, -4 }, { 59379, 10, -4 }, { 65203, 10, -4 }, { 6965, 10, -3 }, { 35898, 10, -4 }, { 44297, 10, -4 }, { 32892, 10, -4 }, { 2167, 10, -3 }, { 7298, 10, -4 }, { 1977, 10, -4 }, { -1134, 10, -4 }, { -11914, 10, -4 }, { -20332, 10, -4 }, { -14872, 10, -4 }, { -8211, 10, -4 }, { -286, 10, -2 }, { -36144, 10, -4 }, { -41462, 10, -4 }, { -6341, 10, -4 }, { -38794, 10, -4 }, { -49336, 10, -4 }, { -17316, 10, -4 }, { 6339, 10, -4 }, { -46576, 10, -4 }, { -51863, 10, -4 }, { -15583, 10, -4 }, { 8071, 10, -4 }, { -2889, 10, -4 }, { 42837, 10, -4 }, { 45619, 10, -4 }, { 58569, 10, -4 }, { 6115, 10, -3 }, { 69576, 10, -4 }, { 68385, 10, -4 }, { 69212, 10, -4 }, { 7984, 10, -3 }, { 27, 10, -1 }, { 39537, 10, -4 }, { 47423, 10, -4 }, { 47877, 10, -4 }, { 24389, 10, -4 }, { 41312, 10, -4 }, { 30256, 10, -4 }, { 25745, 10, -4 }, { 8666, 10, -4 }, { 2761, 10, -4 }, { -21285, 10, -4 }, { -12724, 10, -4 }, { 1245, 10, -4 }, { -34854, 10, -4 }, { -53528, 10, -4 }, { -27313, 10, -4 }, { 14953, 10, -4 }, { -48569, 10, -4 }, { -57951, 10, -4 }, { 17955, 10, -4 }, { -1544, 10, -4 } }, y { { 569, 10, -4 }, { -49739, 10, -4 }, { 14429, 10, -4 }, { -1626, 10, -4 }, { 9416, 10, -4 }, { 411, 10, -4 }, { -1934, 10, -4 }, { 12022, 10, -4 }, { 9676, 10, -4 }, { 12725, 10, -4 }, { 5366, 10, -4 }, { 18472, 10, -4 }, { 702, 10, -4 }, { 14502, 10, -4 }, { 7382, 10, -4 }, { 5878, 10, -4 }, { 2872, 10, -4 }, { 745, 10, -3 }, { 1545, 10, -4 }, { 3007, 10, -4 }, { 596, 10, -3 }, { -10749, 10, -4 }, { 2662, 10, -4 }, { 14047, 10, -4 }, { 13908, 10, -4 }, { -24171, 10, -4 }, { 24847, 10, -4 }, { 24651, 10, -4 }, { -308, 10, -2 }, { -29834, 10, -4 }, { 35538, 10, -4 }, { 3543, 10, -3 }, { -43276, 10, -4 }, { -42308, 10, -4 }, { -4903, 10, -3 }, { -201, 10, -4 }, { 21678, 10, -4 }, { 2774, 10, -4 }, { 19937, 10, -4 }, { 8488, 10, -4 }, { 2321, 10, -3 }, { -5475, 10, -4 }, { 7984, 10, -4 }, { 17374, 10, -4 }, { 28781, 10, -4 }, { 1916, 10, -4 }, { -9076, 10, -4 }, { 20308, 10, -4 }, { 16466, 10, -4 }, { 3898, 10, -4 }, { -5762, 10, -4 }, { 2361, 10, -4 }, { 9713, 10, -4 }, { 7062, 10, -4 }, { -1257, 10, -3 }, { -572, 10, -3 }, { 2504, 10, -3 }, { 24804, 10, -4 }, { -26585, 10, -4 }, { -2469, 10, -3 }, { 43909, 10, -4 }, { 43739, 10, -4 }, { -46785, 10, -4 }, { -58742, 10, -4 } }, z { { 14937, 10, -4 }, { 6246, 10, -4 }, { 29755, 10, -4 }, { -25555, 10, -4 }, { -10991, 10, -4 }, { 11635, 10, -4 }, { -8732, 10, -4 }, { 3651, 10, -4 }, { -1882, 10, -3 }, { 3909, 10, -4 }, { -8589, 10, -4 }, { -16504, 10, -4 }, { 12122, 10, -4 }, { -30792, 10, -4 }, { 20597, 10, -4 }, { 18951, 10, -4 }, { 6394, 10, -4 }, { 29854, 10, -4 }, { 437, 10, -3 }, { 15574, 10, -4 }, { 28196, 10, -4 }, { -1676, 10, -3 }, { -14819, 10, -4 }, { -9138, 10, -4 }, { 3774, 10, -4 }, { -10298, 10, -4 }, { -1768, 10, -3 }, { 8105, 10, -4 }, { -4933, 10, -4 }, { -9755, 10, -4 }, { -13265, 10, -4 }, { -385, 10, -4 }, { 1062, 10, -4 }, { -3762, 10, -4 }, { 1646, 10, -4 }, { -11662, 10, -4 }, { 6555, 10, -4 }, { -2726, 10, -3 }, { -22223, 10, -4 }, { 13002, 10, -4 }, { 3311, 10, -4 }, { -7016, 10, -4 }, { -11574, 10, -4 }, { -1025, 10, -3 }, { -15867, 10, -4 }, { 22553, 10, -4 }, { 8707, 10, -4 }, { -34523, 10, -4 }, { -37497, 10, -4 }, { -31538, 10, -4 }, { 4716, 10, -4 }, { -2124, 10, -4 }, { 39742, 10, -4 }, { 36921, 10, -4 }, { -26591, 10, -4 }, { -19044, 10, -4 }, { -27813, 10, -4 }, { 18141, 10, -4 }, { -5413, 10, -4 }, { -13928, 10, -4 }, { -19891, 10, -4 }, { 3059, 10, -4 }, { -33, 10, -2 }, { 6312, 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 "004D854100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1155887, 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 { 50766, 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 { "10190108 129 18272365439209930735", "10369192 42 18335427841993793953", "105312 117 18411135835735799580", "107951 10 18272650155742179375", "11578080 2 18194696878110104529", "11991303 11 18411140259789809619", "13617811 41 18264479758573124975", "14202776 33 18114752653794092237", "14279260 333 16733815386857587544", "14856354 85 16515694359400371648", "14932701 244 17614836748964574032", "15163728 17 18264490590106345257", "15274700 21 18272374222043679843", "15775530 1 17053841705272860520", "17899979 19 17903926557079258166", "19309040 13 17530693100091869932", "21120745 212 17901395811522686287", "22440779 20 17974014139021287435", "23559900 14 17683538238630375975", "25223398 141 18337668727783390323", "3493558 16 17546159701767678296", "4058900 60 18269280049539265555", "4394409 98 18412263896544357784", "44802255 64 18336557074884389942", "550186 7 18040445399258277233", "563151 40 18272930523382121199", "57527295 17 17417517060460757407", "58260988 587 18049163272705608425", "6009941 240 18272371993292711700", "6523845 18 18273217508553985449", "9981440 41 18261966150132223405" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69018, 10, -2 }, { 1257, 10, -2 }, { 529, 10, -2 }, { 288, 10, -2 }, { 1637, 10, -2 }, { 938, 10, -2 }, { -69, 10, -2 }, { -1471, 10, -2 }, { 384, 10, -2 }, { -531, 10, -2 }, { 135, 10, -2 }, { 77, 10, -2 }, { -163, 10, -2 }, { 31, 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 { 1486268, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 383, 10, 0 } } } } }, 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, 45, 180, 8, 117, 98, 249, 190, 229, 80, 93, 214, 77, 242, 174, 150, 120, 37, 148, 167, 147, 200, 4, 54, 78, 208, 243, 113, 123, 240, 197, 65, 102, 24, 225, 211, 221, 178, 73, 248, 222, 149, 91, 217, 88, 48, 143, 128, 218, 75, 220, 19, 115, 159, 84, 210, 142, 140, 70, 62, 122, 14, 235, 28, 50, 153, 209, 110, 131, 146, 245, 213, 205, 47, 187, 232, 127, 87, 141, 179, 188, 170, 20, 215, 60, 56, 163, 100, 9, 227, 226, 138, 172, 61, 224, 155, 89, 247, 219, 185, 181, 136, 238, 67, 40, 175, 52, 118, 230, 64, 66, 246, 160, 104, 11, 228, 125, 241, 82, 46, 96, 206, 39, 195, 171, 251, 58, 231, 152, 43, 162, 105, 133, 114, 156, 204, 168, 145, 199, 233, 166, 216, 157, 72, 103, 13, 173, 151, 94, 236, 83, 139, 107, 68, 7, 92, 186, 134, 97, 130, 132, 116, 42, 35, 12, 158, 41, 95, 252, 223, 55, 176, 202, 126, 161, 23, 101, 81, 234, 193, 27, 239, 244, 182, 5, 112, 38, 203, 183, 63, 192, 177, 44, 108, 76, 137, 25, 59, 6, 71, 111, 154, 121, 18, 10, 79, 3, 69, 33, 90, 189, 53, 124, 30, 191, 57, 2, 22, 164, 86, 26, 169, 237, 144, 21, 250, 212, 16, 129, 29, 198, 196, 207, 85, 51, 31, 74, 194, 135, 34, 15, 49, 106, 119, 17, 32, 165, 201, 184, 99, 36, 109 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.2", "12 0.5", "13 0.3", "15 0.54", "16 0.09", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.19", "20 0.1", "21 -0.15", "22 0.44", "23 0.54", "24 0.09", "25 0.1", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.19", "34 -0.15", "35 -0.15", "36 0.45", "4 -0.57", "5 -0.96", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.48", "8 0.5", "9 0.5" } }, { 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 { 84, 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 cation", "1 5 donor", "1 6 donor", "5 5 8 9 10 11 rings", "6 16 17 18 19 20 21 rings", "6 24 25 27 28 31 32 rings", "6 26 29 30 33 34 35 rings", "7 1 7 19 20 23 24 25 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }