PC-Compounds ::= { { id { id cid 46867466 }, 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 }, element { f, f, o, o, 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 18, 25, 23, 24, 30, 7, 10, 11, 30, 51, 52, 8, 12, 31, 9, 32, 33, 10, 34, 35, 36, 37, 13, 38, 39, 14, 15, 16, 17, 18, 40, 19, 41, 21, 42, 22, 43, 20, 20, 44, 45, 23, 46, 23, 47, 25, 26, 27, 28, 48, 29, 49, 29, 50, 30 }, order { 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, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 12, below 31, 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 }, conformers { { x { { -5472, 10, -4 }, { -39046, 10, -4 }, { -16264, 10, -4 }, { -65211, 10, -4 }, { 43389, 10, -4 }, { -52708, 10, -4 }, { 39797, 10, -4 }, { 52424, 10, -4 }, { 62743, 10, -4 }, { 57873, 10, -4 }, { 36164, 10, -4 }, { 27585, 10, -4 }, { 22209, 10, -4 }, { 16461, 10, -4 }, { 2746, 10, -3 }, { 11233, 10, -4 }, { 20258, 10, -4 }, { 5212, 10, -4 }, { 1621, 10, -3 }, { 5086, 10, -4 }, { -1695, 10, -4 }, { 7329, 10, -4 }, { -3647, 10, -4 }, { -25798, 10, -4 }, { -37224, 10, -4 }, { -23971, 10, -4 }, { -46822, 10, -4 }, { -33571, 10, -4 }, { -44996, 10, -4 }, { -55008, 10, -4 }, { 3807, 10, -3 }, { 56004, 10, -4 }, { 51033, 10, -4 }, { 72865, 10, -4 }, { 62717, 10, -4 }, { 62019, 10, -4 }, { 60672, 10, -4 }, { 41231, 10, -4 }, { 36128, 10, -4 }, { 16405, 10, -4 }, { 36024, 10, -4 }, { 12607, 10, -4 }, { 2871, 10, -3 }, { 16108, 10, -4 }, { -3665, 10, -4 }, { -10042, 10, -4 }, { 587, 10, -3 }, { -15233, 10, -4 }, { -55638, 10, -4 }, { -31517, 10, -4 }, { -59513, 10, -4 }, { -44687, 10, -4 } }, y { { -26298, 10, -4 }, { 30385, 10, -4 }, { 22791, 10, -4 }, { -11941, 10, -4 }, { 567, 10, -3 }, { -28503, 10, -4 }, { -7879, 10, -4 }, { -16337, 10, -4 }, { -6573, 10, -4 }, { 6898, 10, -4 }, { 16233, 10, -4 }, { -13401, 10, -4 }, { 17973, 10, -4 }, { -17385, 10, -4 }, { -14505, 10, -4 }, { 16499, 10, -4 }, { 21064, 10, -4 }, { -22473, 10, -4 }, { -19591, 10, -4 }, { -23575, 10, -4 }, { 18115, 10, -4 }, { 22684, 10, -4 }, { 21209, 10, -4 }, { 13447, 10, -4 }, { 17477, 10, -4 }, { -3, 10, -4 }, { 8056, 10, -4 }, { -9424, 10, -4 }, { -5395, 10, -4 }, { -15217, 10, -4 }, { -7851, 10, -4 }, { -20403, 10, -4 }, { -24788, 10, -4 }, { -8894, 10, -4 }, { -6866, 10, -4 }, { 15099, 10, -4 }, { 8333, 10, -4 }, { 25864, 10, -4 }, { 14652, 10, -4 }, { -16595, 10, -4 }, { -11447, 10, -4 }, { 1412, 10, -3 }, { 22293, 10, -4 }, { -20444, 10, -4 }, { -27553, 10, -4 }, { 17079, 10, -4 }, { 25094, 10, -4 }, { -3194, 10, -4 }, { 11445, 10, -4 }, { -19668, 10, -4 }, { -35563, 10, -4 }, { -32032, 10, -4 } }, z { { -8825, 10, -4 }, { -3667, 10, -4 }, { 10034, 10, -4 }, { -11208, 10, -4 }, { -3194, 10, -4 }, { -145, 10, -3 }, { -7837, 10, -4 }, { -5359, 10, -4 }, { 103, 10, -4 }, { -4838, 10, -4 }, { -10164, 10, -4 }, { -79, 10, -3 }, { -4785, 10, -4 }, { -8202, 10, -4 }, { 13115, 10, -4 }, { -13266, 10, -4 }, { 8676, 10, -4 }, { -171, 10, -3 }, { 19607, 10, -4 }, { 12195, 10, -4 }, { -8284, 10, -4 }, { 13656, 10, -4 }, { 5177, 10, -4 }, { 6352, 10, -4 }, { -56, 10, -3 }, { 9564, 10, -4 }, { -426, 10, -3 }, { 5865, 10, -4 }, { -1047, 10, -4 }, { -49, 10, -2 }, { -18695, 10, -4 }, { -14903, 10, -4 }, { 1465, 10, -4 }, { -3338, 10, -4 }, { 1107, 10, -3 }, { 1106, 10, -4 }, { -15352, 10, -4 }, { -8614, 10, -4 }, { -21028, 10, -4 }, { -19039, 10, -4 }, { 19065, 10, -4 }, { -2378, 10, -3 }, { 15396, 10, -4 }, { 30433, 10, -4 }, { 17246, 10, -4 }, { -15162, 10, -4 }, { 2415, 10, -3 }, { 15153, 10, -4 }, { -9635, 10, -4 }, { 8729, 10, -4 }, { -4083, 10, -4 }, { 3607, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.10" }, value sval "02CB240A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 874383, 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 { 40597, 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 { "10675989 125 16180711976205969055", "108634 29 18337688476639577006", "11007060 377 18263379117385195928", "11513181 2 18127695932936394999", "11578080 2 17097194057808941887", "11796584 16 18269557152255735949", "12467345 10 18413389855910550463", "12788726 201 17769650902254009449", "13402501 40 18409732867351450839", "14117953 113 17543902408879998335", "14787075 74 18411424994889128496", "14931854 50 18407762538230234319", "15001296 14 18267297810563387727", "15297060 5 17917153792965557963", "16114785 44 15830547162059935680", "17492 54 18187378648642246100", "17909252 39 18273217529422193043", "18336668 15 18335422382688986196", "18681886 176 18413666916188264968", "20028762 73 18340486656676342686", "20511986 3 18115578245477455509", "20691752 17 17385725755580565289", "208703 8 18058718247583695023", "20905425 154 18411986896817593711", "21857420 4 15187066683022041903", "22393880 68 18409163277584565165", "23559900 14 17911517593129219511", "3004659 81 18335696157332718561", "392239 28 18271531892914767992", "404807 78 16879642702942231987", "4280585 95 17548143229719307998", "437795 51 17774434010417008272", "439807 62 18336550512480621879", "463206 1 18268430316646987075", "484989 97 18117288153468011211", "508706 21 18186806889531624251", "6669772 16 17770772713362210776", "6823239 73 18201707453641193227", "9896288 288 17413876427902434080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58114, 10, -2 }, { 1293, 10, -2 }, { 351, 10, -2 }, { 13, 10, -1 }, { 52, 10, -1 }, { 5, 10, -2 }, { -33, 10, -2 }, { -423, 10, -2 }, { 382, 10, -2 }, { 133, 10, -2 }, { -28, 10, -2 }, { -32, 10, -2 }, { -12, 10, -2 }, { -84, 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 { 1272846, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3163, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.10" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 200, 210, 57, 124, 173, 267, 155, 149, 35, 84, 225, 82, 332, 252, 333, 223, 285, 244, 5, 337, 336, 17, 104, 291, 306, 146, 191, 148, 315, 113, 226, 238, 168, 211, 214, 87, 235, 6, 278, 289, 49, 21, 143, 269, 307, 30, 102, 28, 158, 272, 256, 42, 312, 80, 97, 250, 181, 145, 301, 334, 325, 209, 178, 100, 140, 280, 260, 215, 302, 276, 34, 199, 192, 131, 195, 122, 311, 157, 58, 346, 41, 2, 121, 147, 207, 220, 27, 95, 268, 339, 123, 224, 345, 242, 81, 16, 321, 239, 23, 14, 110, 142, 3, 196, 154, 71, 310, 13, 86, 262, 330, 184, 88, 12, 197, 248, 22, 264, 247, 153, 188, 331, 167, 163, 138, 115, 171, 232, 40, 237, 228, 37, 162, 151, 166, 8, 245, 323, 180, 240, 46, 189, 4, 299, 266, 187, 119, 290, 161, 24, 297, 26, 190, 152, 313, 116, 174, 112, 217, 300, 137, 65, 295, 258, 177, 271, 282, 93, 32, 172, 38, 328, 218, 222, 156, 111, 182, 98, 273, 229, 72, 304, 11, 51, 33, 254, 89, 317, 96, 126, 343, 338, 107, 15, 92, 194, 261, 277, 279, 64, 63, 61, 205, 230, 251, 70, 105, 281, 103, 275, 183, 60, 108, 341, 219, 314, 318, 292, 288, 234, 303, 130, 129, 165, 335, 293, 241, 43, 326, 236, 18, 75, 159, 257, 249, 160, 274, 322, 127, 263, 135, 198, 36, 134, 118, 77, 344, 204, 176, 265, 47, 50, 259, 53, 150, 67, 169, 117, 255, 319, 39, 10, 45, 128, 78, 179, 20, 90, 253, 296, 66, 94, 203, 79, 283, 227, 31, 340, 231, 206, 136, 233, 74, 216, 309, 193, 141, 44, 29, 91, 48, 62, 76, 246, 7, 327, 114, 170, 324, 106, 185, 270, 68, 69, 133, 54, 73, 298, 342, 59, 125, 221, 56, 25, 294, 201, 243, 109, 9, 175, 208, 132, 320, 316, 19, 213, 120, 186, 305, 284, 52, 144, 85, 286, 55, 287, 83, 99, 212, 329, 139, 101, 308, 202, 164 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.19", "10 0.27", "11 0.41", "12 -0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.19", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.09", "3 -0.17", "30 0.54", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.37", "52 0.37", "6 -0.8", "7 0.41" } }, { 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 { 7, 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "5 5 7 8 9 10 rings", "6 12 14 15 18 19 20 rings", "6 13 16 17 21 22 23 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 30, 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 } } }