PC-Compound ::= { id { id cid 2820913 }, 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 { cl, s, s, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 15, 16, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 14, 15, 14, 19, 17, 18, 20, 13, 17, 16, 17, 9, 10, 27, 28, 12, 29, 30, 11, 15, 13, 14, 13, 16, 31, 32, 20, 33, 34, 35, 36, 37, 21, 22, 23, 24, 38, 25, 39, 26, 40, 26, 41 }, order { single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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 { { -49183, 10, -4 }, { 6798, 10, -4 }, { -2585, 10, -4 }, { 4068, 10, -4 }, { -13593, 10, -4 }, { 11012, 10, -4 }, { 24582, 10, -4 }, { 31814, 10, -4 }, { 38928, 10, -4 }, { 22292, 10, -4 }, { 16019, 10, -4 }, { 29833, 10, -4 }, { 18962, 10, -4 }, { 7327, 10, -4 }, { 1814, 10, -3 }, { 32195, 10, -4 }, { 14339, 10, -4 }, { -11621, 10, -4 }, { 8968, 10, -4 }, { -16247, 10, -4 }, { -24482, 10, -4 }, { -32608, 10, -4 }, { -23626, 10, -4 }, { -40317, 10, -4 }, { -31334, 10, -4 }, { -3968, 10, -3 }, { 26071, 10, -4 }, { 39268, 10, -4 }, { 4704, 10, -3 }, { 43509, 10, -4 }, { 21146, 10, -4 }, { 40537, 10, -4 }, { -19188, 10, -4 }, { -10621, 10, -4 }, { 11589, 10, -4 }, { 1807, 10, -3 }, { 4269, 10, -4 }, { -33431, 10, -4 }, { -17119, 10, -4 }, { -46801, 10, -4 }, { -3072, 10, -3 } }, y { { -2642, 10, -3 }, { -35201, 10, -4 }, { -10183, 10, -4 }, { 35534, 10, -4 }, { 29559, 10, -4 }, { 10387, 10, -4 }, { 27827, 10, -4 }, { -19036, 10, -4 }, { -571, 10, -3 }, { -22864, 10, -4 }, { -12781, 10, -4 }, { 4727, 10, -4 }, { 1337, 10, -4 }, { -18076, 10, -4 }, { -35515, 10, -4 }, { 18295, 10, -4 }, { 23248, 10, -4 }, { 26589, 10, -4 }, { -10201, 10, -4 }, { 22874, 10, -4 }, { 1052, 10, -3 }, { 6602, 10, -4 }, { 3566, 10, -4 }, { -4921, 10, -4 }, { -7956, 10, -4 }, { -122, 10, -2 }, { -17983, 10, -4 }, { -26899, 10, -4 }, { -7539, 10, -4 }, { -1926, 10, -4 }, { -44938, 10, -4 }, { 22039, 10, -4 }, { 33183, 10, -4 }, { 17871, 10, -4 }, { -20433, 10, -4 }, { -4714, 10, -4 }, { -5318, 10, -4 }, { 12188, 10, -4 }, { 672, 10, -3 }, { -809, 10, -3 }, { -13541, 10, -4 } }, z { { 8645, 10, -4 }, { -10016, 10, -4 }, { -23205, 10, -4 }, { -11571, 10, -4 }, { 1203, 10, -3 }, { -5986, 10, -4 }, { 3699, 10, -4 }, { 17282, 10, -4 }, { 14179, 10, -4 }, { 6363, 10, -4 }, { -1665, 10, -4 }, { 8174, 10, -4 }, { 94, 10, -4 }, { -10926, 10, -4 }, { 2832, 10, -4 }, { 9478, 10, -4 }, { -3764, 10, -4 }, { -11901, 10, -4 }, { -3713, 10, -3 }, { 2066, 10, -4 }, { 3716, 10, -4 }, { -6668, 10, -4 }, { 15553, 10, -4 }, { -5127, 10, -4 }, { 17094, 10, -4 }, { 6755, 10, -4 }, { 26578, 10, -4 }, { 18925, 10, -4 }, { 7012, 10, -4 }, { 23394, 10, -4 }, { 7194, 10, -4 }, { 15323, 10, -4 }, { -16275, 10, -4 }, { -18366, 10, -4 }, { -39952, 10, -4 }, { -34558, 10, -4 }, { -45708, 10, -4 }, { -15933, 10, -4 }, { 23651, 10, -4 }, { -13254, 10, -4 }, { 26399, 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 "002B0B3100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 612157, 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 { 4069, 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 { "10675989 125 15748086066578069887", "1100329 8 17690280838536711104", "11578080 2 17024019359656552212", "12156800 1 15373515366584721525", "12400797 245 18409165510809206140", "12553582 1 18263378996571691113", "12633257 1 18120937204868615777", "12788726 201 16393255265360203156", "128993 33 10303516287383705435", "13083527 12 18411129243124491515", "13140716 1 18196078057413223218", "14223421 5 18337951177723022952", "14251757 5 17186464346833670030", "14725015 67 16969126048092253041", "14866123 147 17760078915422264712", "14955137 171 18270108008466942642", "15003188 3 16620122378697441181", "15475509 84 16819674414991834546", "15664445 248 12329929605215190617", "17138139 8 16979827032726081519", "20397935 3 17829070726700088878", "20715895 44 18054781790129920709", "20905425 154 18411990134753676805", "21315764 371 15913035569675548423", "21421861 104 18193023558746185473", "23419403 2 17605809522039591518", "23559900 14 18335972087037340433", "3493558 16 10943866056557422001", "35225 105 16915635159588015628", "3797600 57 17774449398477240339", "463206 1 18051410962077439907", "469060 322 17838008811230417214", "484985 159 15654875526208993592", "5265222 85 16390454143872889726", "5309563 4 18335703896684334281", "6287921 2 17346336885534601623", "6669772 16 17686368725026352060", "7226269 152 14663577338718150317", "9709674 26 18265890251127934057" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53265, 10, -2 }, { 697, 10, -2 }, { 465, 10, -2 }, { 223, 10, -2 }, { 58, 10, -1 }, { 62, 10, -2 }, { 19, 10, -1 }, { -306, 10, -2 }, { -412, 10, -2 }, { -119, 10, -2 }, { 48, 10, -2 }, { -46, 10, -2 }, { -79, 10, -2 }, { 41, 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 { 1117301, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3054, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 141, 283, 164, 174, 15, 284, 297, 269, 165, 60, 80, 190, 202, 154, 252, 172, 170, 161, 96, 193, 38, 40, 218, 178, 63, 247, 188, 271, 270, 42, 298, 35, 21, 136, 103, 11, 192, 204, 289, 224, 175, 230, 125, 128, 6, 77, 225, 208, 37, 76, 119, 285, 196, 132, 111, 221, 258, 163, 47, 294, 93, 259, 249, 102, 235, 171, 94, 197, 195, 266, 213, 19, 32, 264, 7, 177, 274, 50, 211, 215, 52, 9, 5, 261, 278, 231, 292, 219, 206, 122, 290, 127, 107, 48, 25, 238, 146, 243, 142, 180, 158, 20, 155, 87, 245, 295, 209, 105, 149, 185, 106, 86, 34, 139, 116, 212, 8, 281, 72, 62, 14, 236, 61, 263, 262, 101, 70, 113, 133, 134, 220, 286, 10, 282, 279, 121, 54, 18, 118, 276, 226, 228, 273, 126, 232, 3, 223, 41, 12, 51, 31, 203, 74, 46, 36, 135, 181, 237, 69, 2, 194, 117, 129, 30, 280, 143, 198, 58, 153, 214, 241, 95, 182, 200, 43, 187, 75, 179, 29, 57, 207, 291, 123, 88, 242, 229, 168, 256, 184, 156, 4, 166, 112, 79, 137, 81, 49, 130, 89, 85, 145, 268, 140, 275, 68, 92, 233, 267, 199, 151, 100, 217, 169, 22, 251, 13, 33, 84, 288, 17, 45, 186, 110, 227, 160, 104, 250, 56, 39, 65, 124, 152, 144, 16, 216, 73, 27, 167, 24, 91, 99, 272, 28, 296, 246, 44, 53, 114, 108, 255, 257, 159, 287, 222, 201, 115, 162, 55, 82, 183, 240, 293, 97, 176, 71, 83, 234, 109, 205, 66, 64, 260, 147, 23, 277, 150, 157, 191, 148, 98, 253, 239, 131, 244, 26, 189, 254, 210, 120, 265, 59, 173, 67, 90, 78, 138, 248 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.18", "10 -0.18", "11 -0.05", "12 -0.14", "13 0.36", "14 0.1", "15 -0.11", "16 0.16", "17 0.72", "18 0.29", "19 0.23", "2 -0.08", "20 0.42", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "3 -0.29", "31 0.15", "32 0.15", "38 0.15", "39 0.15", "4 -0.33", "40 0.15", "41 0.15", "5 -0.57", "6 -0.62", "7 -0.62", "8 0.18", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 54, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 19 hydrophobe", "1 5 acceptor", "1 6 acceptor", "3 6 7 17 cation", "5 2 10 11 14 15 rings", "6 21 22 23 24 25 26 rings", "6 6 7 12 13 16 17 rings", "6 8 9 10 11 12 13 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 2 } }