PC-Compounds ::= { { id { id cid 45878472 }, 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 }, element { f, o, o, o, o, n, n, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 11, 14, 10, 7, 7, 8, 10, 13, 12, 9, 27, 28, 12, 15, 11, 16, 19, 29, 30, 31, 17, 18, 20, 32, 18, 33, 22, 23, 34, 21, 35, 21, 36, 37, 24, 38, 25, 39, 26, 40, 26, 41 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { -63805, 10, -4 }, { -11888, 10, -4 }, { 14594, 10, -4 }, { 22054, 10, -4 }, { 32315, 10, -4 }, { 14984, 10, -4 }, { 29214, 10, -4 }, { 13383, 10, -4 }, { 26597, 10, -4 }, { 9212, 10, -4 }, { -3055, 10, -4 }, { 33977, 10, -4 }, { 22978, 10, -4 }, { -22634, 10, -4 }, { 3146, 10, -3 }, { -8045, 10, -4 }, { -33289, 10, -4 }, { -2076, 10, -3 }, { 4622, 10, -3 }, { 43702, 10, -4 }, { 51083, 10, -4 }, { -44779, 10, -4 }, { -32108, 10, -4 }, { -55087, 10, -4 }, { -42416, 10, -4 }, { -53905, 10, -4 }, { 7262, 10, -4 }, { 7779, 10, -4 }, { 19591, 10, -4 }, { 21875, 10, -4 }, { 3353, 10, -3 }, { 25843, 10, -4 }, { -3164, 10, -4 }, { -2759, 10, -3 }, { 52087, 10, -4 }, { 47491, 10, -4 }, { 60616, 10, -4 }, { -45995, 10, -4 }, { -23314, 10, -4 }, { -64036, 10, -4 }, { -41505, 10, -4 } }, y { { -25805, 10, -4 }, { 8893, 10, -4 }, { 29342, 10, -4 }, { 4931, 10, -4 }, { 17397, 10, -4 }, { 597, 10, -3 }, { 6178, 10, -4 }, { -6009, 10, -4 }, { -11585, 10, -4 }, { 18539, 10, -4 }, { 19076, 10, -4 }, { -5528, 10, -4 }, { 4321, 10, -4 }, { 117, 10, -2 }, { -23063, 10, -4 }, { 28353, 10, -4 }, { 1986, 10, -4 }, { 23565, 10, -4 }, { -10949, 10, -4 }, { -28484, 10, -4 }, { -22428, 10, -4 }, { 3913, 10, -4 }, { -9331, 10, -4 }, { -5475, 10, -4 }, { -18719, 10, -4 }, { -16791, 10, -4 }, { -4021, 10, -4 }, { -13326, 10, -4 }, { -4523, 10, -4 }, { 13081, 10, -4 }, { 3341, 10, -4 }, { -27898, 10, -4 }, { 37439, 10, -4 }, { 28301, 10, -4 }, { -6339, 10, -4 }, { -37419, 10, -4 }, { -26649, 10, -4 }, { 12626, 10, -4 }, { -11186, 10, -4 }, { -398, 10, -3 }, { -27532, 10, -4 } }, z { { -379, 10, -4 }, { 5865, 10, -4 }, { 14691, 10, -4 }, { -24911, 10, -4 }, { -10037, 10, -4 }, { 14651, 10, -4 }, { -14695, 10, -4 }, { 6435, 10, -4 }, { 1996, 10, -4 }, { 11332, 10, -4 }, { 4138, 10, -4 }, { -8172, 10, -4 }, { 2671, 10, -3 }, { -1962, 10, -4 }, { 8256, 10, -4 }, { -4708, 10, -4 }, { -1562, 10, -4 }, { -8669, 10, -4 }, { -12081, 10, -4 }, { 4345, 10, -4 }, { -5822, 10, -4 }, { -9234, 10, -4 }, { 6507, 10, -4 }, { -8835, 10, -4 }, { 6906, 10, -4 }, { -766, 10, -4 }, { -2415, 10, -4 }, { 12389, 10, -4 }, { 32182, 10, -4 }, { 3317, 10, -3 }, { 24027, 10, -4 }, { 16205, 10, -4 }, { -794, 10, -3 }, { -15579, 10, -4 }, { -19991, 10, -4 }, { 922, 10, -3 }, { -8865, 10, -4 }, { -15615, 10, -4 }, { 12621, 10, -4 }, { -14804, 10, -4 }, { 13185, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BC0CC80000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 712785, 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 { 4068, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10622 236 17753317682777506338", "10928967 22 18272367564354027415", "11796584 16 18125160437868634190", "12363563 72 17988076695124079416", "12633257 1 16486966319415429631", "12892183 10 13183019605585285855", "13402501 40 18341892974496729095", "13631057 29 18338803308536867670", "13955234 65 17843678000505023001", "14251740 57 18199462345988382803", "14251751 18 18337667521129935042", "14251764 30 17560817493341048646", "14848178 96 10881674677076964687", "14866123 147 18125439710134049929", "15664445 248 17968940945168630533", "17492 89 18267589001110141062", "17909252 39 18412545379868410402", "1813 80 17060063622731623904", "20626108 58 18043520621802167714", "20693207 138 18335687330980012901", "20775438 99 17977088378081145283", "21033650 10 16877934993758893893", "21756936 100 8429440503924736266", "22393880 68 17385999529464331245", "22950370 63 18410018732428316233", "23559900 14 18333444348686577357", "2838139 119 12035735344075364603", "3004659 81 18040432179169805767", "329604 57 18410014299800839022", "3421961 26 18342733061477652809", "38570 142 13685149094528395242", "439807 62 18260271845885175663", "46194498 28 17241891089446794461", "5486654 36 18271252629756420609", "6669772 16 18055630879363212584", "6823239 73 18340474612948975217", "7495541 125 18130784551577232778", "960060 61 18187363268322213183" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49435, 10, -2 }, { 1226, 10, -2 }, { 33, 10, -1 }, { 168, 10, -2 }, { 935, 10, -2 }, { 39, 10, -2 }, { -26, 10, -2 }, { -1218, 10, -2 }, { 328, 10, -2 }, { 6, 10, -2 }, { -4, 10, -1 }, { -172, 10, -2 }, { 6, 10, -1 }, { 56, 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 { 1080329, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2705, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 10, 285, 45, 214, 216, 250, 19, 81, 263, 157, 153, 283, 230, 158, 191, 119, 15, 94, 168, 226, 50, 22, 115, 127, 212, 254, 239, 130, 150, 178, 219, 2, 222, 106, 24, 215, 164, 179, 213, 41, 286, 227, 170, 95, 284, 200, 231, 205, 192, 123, 35, 201, 269, 32, 257, 184, 267, 204, 266, 240, 224, 183, 186, 218, 126, 93, 114, 235, 80, 20, 30, 88, 187, 124, 87, 122, 207, 196, 96, 89, 4, 64, 253, 264, 188, 210, 34, 174, 40, 55, 221, 268, 135, 90, 3, 220, 251, 5, 47, 155, 16, 33, 232, 159, 160, 143, 233, 182, 280, 59, 110, 234, 236, 133, 140, 246, 131, 53, 58, 274, 11, 132, 162, 181, 57, 71, 62, 225, 203, 8, 56, 262, 46, 120, 256, 244, 26, 38, 272, 271, 149, 279, 243, 99, 165, 147, 54, 112, 282, 261, 128, 76, 173, 74, 276, 66, 278, 277, 70, 125, 242, 223, 28, 176, 1, 129, 189, 78, 69, 252, 154, 103, 247, 14, 109, 27, 105, 100, 77, 287, 144, 217, 148, 198, 82, 36, 241, 281, 265, 63, 85, 199, 248, 139, 255, 61, 229, 60, 197, 288, 98, 169, 84, 52, 151, 7, 145, 49, 152, 172, 111, 206, 138, 208, 79, 194, 48, 238, 102, 73, 142, 13, 108, 118, 29, 259, 17, 51, 113, 75, 42, 117, 180, 166, 258, 121, 249, 175, 185, 270, 25, 171, 167, 134, 97, 83, 43, 193, 211, 104, 44, 23, 39, 92, 31, 245, 136, 141, 107, 68, 275, 209, 21, 161, 202, 195, 101, 237, 177, 9, 6, 156, 146, 163, 18, 65, 67, 260, 91, 12, 137, 190, 72, 273, 86, 37, 116, 228 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.19", "10 0.71", "11 0.05", "12 0.13", "13 0.3", "14 0.09", "15 -0.15", "16 -0.15", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "3 -0.57", "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 -0.52", "40 0.15", "41 0.15", "5 -0.52", "6 -0.66", "7 0.91", "8 0.44", "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 { 6, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "5 2 11 14 16 18 rings", "6 17 22 23 24 25 26 rings", "6 9 12 15 19 20 21 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }