PC-Compounds ::= { { id { id cid 60158808 }, 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 }, element { s, f, 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, 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, 1, 1, 2, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 30, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 3, 4, 9, 16, 29, 20, 28, 20, 31, 32, 31, 14, 18, 15, 17, 19, 13, 22, 13, 25, 30, 15, 20, 34, 35, 36, 17, 37, 38, 39, 40, 21, 41, 42, 22, 43, 44, 23, 24, 25, 26, 46, 27, 47, 45, 29, 48, 29, 49, 50, 51, 52, 31, 53, 54, 33, 55, 56, 57, 58, 59 }, order { double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 9, top 15, bottom 20, below 34, 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 }, conformers { { x { { -29961, 10, -4 }, { -42706, 10, -4 }, { -32573, 10, -4 }, { -40965, 10, -4 }, { -7675, 10, -4 }, { -28911, 10, -4 }, { 52307, 10, -4 }, { 31651, 10, -4 }, { -21186, 10, -4 }, { 2712, 10, -4 }, { 33635, 10, -4 }, { 41557, 10, -4 }, { 42818, 10, -4 }, { -10184, 10, -4 }, { -3111, 10, -4 }, { -17995, 10, -4 }, { -6325, 10, -4 }, { -19006, 10, -4 }, { 1545, 10, -3 }, { -16919, 10, -4 }, { -25332, 10, -4 }, { 26655, 10, -4 }, { -38472, 10, -4 }, { -1806, 10, -3 }, { 3156, 10, -3 }, { -44339, 10, -4 }, { -23927, 10, -4 }, { -12783, 10, -4 }, { -37066, 10, -4 }, { 5016, 10, -3 }, { 43321, 10, -4 }, { 4729, 10, -3 }, { 58379, 10, -4 }, { -2645, 10, -4 }, { -9481, 10, -4 }, { 4862, 10, -4 }, { -23571, 10, -4 }, { -14562, 10, -4 }, { -733, 10, -4 }, { -991, 10, -3 }, { -8307, 10, -4 }, { -23133, 10, -4 }, { 1456, 10, -3 }, { 18624, 10, -4 }, { 28925, 10, -4 }, { -44253, 10, -4 }, { -7806, 10, -4 }, { -54569, 10, -4 }, { -18267, 10, -4 }, { -443, 10, -3 }, { -17259, 10, -4 }, { -20099, 10, -4 }, { 53391, 10, -4 }, { 58867, 10, -4 }, { 43828, 10, -4 }, { 38926, 10, -4 }, { 54881, 10, -4 }, { 66892, 10, -4 }, { 62071, 10, -4 } }, y { { 22321, 10, -4 }, { -50212, 10, -4 }, { 31602, 10, -4 }, { 17667, 10, -4 }, { 7297, 10, -4 }, { 5106, 10, -4 }, { -24784, 10, -4 }, { -16481, 10, -4 }, { 8815, 10, -4 }, { 2769, 10, -3 }, { 25934, 10, -4 }, { 965, 10, -3 }, { 16334, 10, -4 }, { 10159, 10, -4 }, { 23677, 10, -4 }, { 2959, 10, -3 }, { 36619, 10, -4 }, { -2538, 10, -4 }, { 34637, 10, -4 }, { 722, 10, -3 }, { -1526, 10, -3 }, { 25111, 10, -4 }, { -18332, 10, -4 }, { -23997, 10, -4 }, { 14768, 10, -4 }, { -30141, 10, -4 }, { -35807, 10, -4 }, { 4609, 10, -4 }, { -38878, 10, -4 }, { -1501, 10, -4 }, { -14857, 10, -4 }, { -38136, 10, -4 }, { -47884, 10, -4 }, { 2354, 10, -4 }, { 31549, 10, -4 }, { 22605, 10, -4 }, { 36946, 10, -4 }, { 21882, 10, -4 }, { 41371, 10, -4 }, { 44822, 10, -4 }, { -4043, 10, -4 }, { -203, 10, -4 }, { 42246, 10, -4 }, { 39963, 10, -4 }, { 10795, 10, -4 }, { -11617, 10, -4 }, { -21759, 10, -4 }, { -32535, 10, -4 }, { -42613, 10, -4 }, { 4955, 10, -4 }, { -5369, 10, -4 }, { 12232, 10, -4 }, { -391, 10, -4 }, { -999, 10, -4 }, { -39837, 10, -4 }, { -39523, 10, -4 }, { -58214, 10, -4 }, { -46494, 10, -4 }, { -46186, 10, -4 } }, z { { -985, 10, -3 }, { 4852, 10, -4 }, { 978, 10, -4 }, { -18102, 10, -4 }, { 28844, 10, -4 }, { 20016, 10, -4 }, { -5134, 10, -4 }, { 904, 10, -4 }, { -4146, 10, -4 }, { -6561, 10, -4 }, { 10551, 10, -4 }, { -106, 10, -3 }, { 10518, 10, -4 }, { 5782, 10, -4 }, { 6362, 10, -4 }, { -20831, 10, -4 }, { -14038, 10, -4 }, { -13517, 10, -4 }, { -4274, 10, -4 }, { 18821, 10, -4 }, { -8617, 10, -4 }, { -1178, 10, -4 }, { -1215, 10, -3 }, { -532, 10, -4 }, { -8746, 10, -4 }, { -7602, 10, -4 }, { 4016, 10, -4 }, { 4194, 10, -3 }, { 48, 10, -3 }, { -4099, 10, -4 }, { -2392, 10, -4 }, { -3947, 10, -4 }, { -7286, 10, -4 }, { 4186, 10, -4 }, { 10591, 10, -4 }, { 13849, 10, -4 }, { -26753, 10, -4 }, { -27801, 10, -4 }, { -2221, 10, -3 }, { -7683, 10, -4 }, { -15442, 10, -4 }, { -23409, 10, -4 }, { 3593, 10, -4 }, { -13345, 10, -4 }, { -18447, 10, -4 }, { -18439, 10, -4 }, { 2275, 10, -4 }, { -1035, 10, -3 }, { 10306, 10, -4 }, { 48984, 10, -4 }, { 42282, 10, -4 }, { 44785, 10, -4 }, { -14501, 10, -4 }, { 2521, 10, -4 }, { 6309, 10, -4 }, { -10888, 10, -4 }, { -6477, 10, -4 }, { -54, 10, -3 }, { -17454, 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 "0395F35800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 619437, 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 { 40617, 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 { "10254770 206 17613136491835177010", "107951 10 16954235478065919556", "10928967 22 18122931762628946974", "11285246 1 17894347791295443475", "12422481 6 18268165304358725161", "14659021 117 18120643648987651618", "15361156 5 17968107399991831628", "17627616 140 16895111319384053614", "17909252 39 17975407241944747537", "20775438 99 17979875489389941110", "20775530 9 18200876287591777142", "21344244 181 18192130634797700277", "3383291 50 17977377240326777586", "345986 75 17487914507957861115", "404807 14 18410297982349003047", "4394409 98 17178243341658388414", "463206 1 18339077065277785236", "469060 322 18191594257400548840", "57527452 28 17406569468096880268", "57527585 103 18127992813897265511", "9981440 41 17326344229040514527" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61558, 10, -2 }, { 1097, 10, -2 }, { 697, 10, -2 }, { 224, 10, -2 }, { 1493, 10, -2 }, { 619, 10, -2 }, { -292, 10, -2 }, { 1253, 10, -2 }, { 285, 10, -2 }, { -4, 10, -2 }, { 195, 10, -2 }, { -211, 10, -2 }, { -128, 10, -2 }, { 162, 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 { 1268349, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 355, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 170, 91, 146, 38, 180, 105, 62, 190, 218, 79, 147, 115, 189, 120, 49, 155, 205, 212, 159, 87, 113, 162, 81, 69, 179, 168, 20, 58, 102, 116, 44, 154, 114, 141, 151, 193, 152, 204, 39, 215, 84, 132, 6, 3, 206, 163, 67, 108, 27, 208, 54, 196, 42, 24, 138, 31, 65, 184, 135, 171, 202, 201, 166, 47, 126, 128, 32, 191, 187, 57, 217, 209, 82, 194, 134, 119, 176, 35, 213, 60, 110, 153, 195, 12, 72, 48, 63, 100, 130, 16, 95, 59, 23, 14, 182, 73, 101, 211, 52, 50, 210, 127, 140, 123, 178, 43, 71, 2, 103, 90, 150, 104, 112, 121, 157, 118, 107, 192, 75, 197, 156, 22, 80, 51, 111, 97, 78, 98, 89, 66, 164, 169, 106, 55, 148, 9, 175, 88, 139, 124, 186, 56, 26, 172, 173, 207, 28, 36, 129, 145, 122, 143, 167, 85, 158, 17, 19, 161, 25, 125, 53, 165, 33, 183, 181, 131, 41, 77, 219, 203, 136, 216, 188, 149, 214, 200, 74, 4, 94, 109, 46, 34, 29, 76, 137, 92, 61, 7, 45, 133, 99, 142, 86, 8, 96, 93, 5, 15, 13, 174, 37, 199, 30, 144, 70, 198, 117, 177, 160, 18, 185, 21, 10, 40, 64, 68, 11, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.33", "10 -0.81", "11 -0.23", "12 0.31", "13 -0.42", "14 0.42", "15 0.27", "16 0.11", "17 0.27", "18 0.5", "19 0.45", "2 -0.19", "20 0.66", "21 -0.14", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.3", "26 -0.15", "27 -0.15", "28 0.28", "29 0.19", "3 -0.65", "30 0.32", "31 0.66", "32 0.28", "4 -0.65", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "6 -0.57", "7 -0.43", "8 -0.57", "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 { "8", "1 10 cation", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 acceptor", "5 11 12 13 22 25 rings", "6 21 23 24 26 27 29 rings", "7 1 9 10 14 15 16 17 rings" } } }, count { heavy-atom 33, 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 1 } } }