PC-Compounds ::= { { id { id cid 3237838 }, 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 { o, o, o, o, n, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 8, 24, 20, 27, 32, 29, 33, 6, 9, 10, 13, 11, 20, 39, 23, 12, 34, 35, 11, 15, 13, 14, 16, 17, 18, 19, 36, 37, 38, 21, 40, 41, 42, 43, 22, 44, 45, 46, 47, 23, 22, 48, 49, 26, 25, 26, 27, 28, 50, 30, 29, 51, 31, 31, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -3096, 10, -3 }, { -1616, 10, -4 }, { -50448, 10, -4 }, { -80919, 10, -4 }, { 42753, 10, -4 }, { 41515, 10, -4 }, { 7984, 10, -4 }, { -17289, 10, -4 }, { 558, 10, -2 }, { 30998, 10, -4 }, { 21671, 10, -4 }, { 66292, 10, -4 }, { 2845, 10, -3 }, { 69193, 10, -4 }, { 301, 10, -2 }, { 72998, 10, -4 }, { 23081, 10, -4 }, { 78963, 10, -4 }, { 62061, 10, -4 }, { -2884, 10, -4 }, { 8277, 10, -3 }, { 85754, 10, -4 }, { -15926, 10, -4 }, { -37287, 10, -4 }, { -51667, 10, -4 }, { -28271, 10, -4 }, { -578, 10, -2 }, { -59434, 10, -4 }, { -73335, 10, -4 }, { -717, 10, -2 }, { -79467, 10, -4 }, { -46311, 10, -4 }, { -95068, 10, -4 }, { 55528, 10, -4 }, { 58032, 10, -4 }, { 3535, 10, -3 }, { 19707, 10, -4 }, { 34406, 10, -4 }, { 563, 10, -3 }, { 70793, 10, -4 }, { 19133, 10, -4 }, { 31019, 10, -4 }, { 15437, 10, -4 }, { 81413, 10, -4 }, { 63974, 10, -4 }, { 65437, 10, -4 }, { 51299, 10, -4 }, { 88057, 10, -4 }, { 93362, 10, -4 }, { -3023, 10, -3 }, { -54845, 10, -4 }, { -76542, 10, -4 }, { -90201, 10, -4 }, { -39991, 10, -4 }, { -55013, 10, -4 }, { -4051, 10, -3 }, { -98973, 10, -4 }, { -99517, 10, -4 }, { -98052, 10, -4 } }, y { { -11974, 10, -4 }, { 20584, 10, -4 }, { -25627, 10, -4 }, { 19866, 10, -4 }, { 4377, 10, -4 }, { 12993, 10, -4 }, { 814, 10, -4 }, { -9509, 10, -4 }, { 2138, 10, -4 }, { -1418, 10, -4 }, { 383, 10, -3 }, { 328, 10, -4 }, { 1258, 10, -3 }, { -12311, 10, -4 }, { -11178, 10, -4 }, { 11547, 10, -4 }, { 20895, 10, -4 }, { -13758, 10, -4 }, { -24452, 10, -4 }, { 8912, 10, -4 }, { 10098, 10, -4 }, { -2555, 10, -4 }, { 303, 10, -3 }, { -92, 10, -3 }, { -1984, 10, -4 }, { 8919, 10, -4 }, { -14258, 10, -4 }, { 9485, 10, -4 }, { 868, 10, -3 }, { -15064, 10, -4 }, { -3596, 10, -4 }, { -2879, 10, -3 }, { 1832, 10, -3 }, { -6296, 10, -4 }, { 1097, 10, -3 }, { -20442, 10, -4 }, { -13803, 10, -4 }, { -7109, 10, -4 }, { -772, 10, -3 }, { 21461, 10, -4 }, { 30356, 10, -4 }, { 23461, 10, -4 }, { 15625, 10, -4 }, { -2354, 10, -3 }, { -26024, 10, -4 }, { -33495, 10, -4 }, { -2364, 10, -3 }, { 18822, 10, -4 }, { -3681, 10, -4 }, { 18845, 10, -4 }, { 19141, 10, -4 }, { -24599, 10, -4 }, { -494, 10, -3 }, { -37704, 10, -4 }, { -30973, 10, -4 }, { -20608, 10, -4 }, { 11796, 10, -4 }, { 28205, 10, -4 }, { 14992, 10, -4 } }, z { { 5405, 10, -4 }, { -3952, 10, -4 }, { -4228, 10, -4 }, { 2341, 10, -4 }, { 8761, 10, -4 }, { -1479, 10, -4 }, { 4295, 10, -4 }, { 5747, 10, -4 }, { 14551, 10, -4 }, { 1254, 10, -3 }, { 4193, 10, -4 }, { 3915, 10, -4 }, { -4225, 10, -4 }, { -1064, 10, -4 }, { 23574, 10, -4 }, { -798, 10, -4 }, { -15143, 10, -4 }, { -10916, 10, -4 }, { 3911, 10, -4 }, { 389, 10, -4 }, { -10649, 10, -4 }, { -15707, 10, -4 }, { 1339, 10, -4 }, { 839, 10, -4 }, { -77, 10, -4 }, { -1903, 10, -4 }, { -2585, 10, -4 }, { 1579, 10, -4 }, { 731, 10, -4 }, { -344, 10, -3 }, { -1781, 10, -4 }, { -17498, 10, -4 }, { 1336, 10, -4 }, { 21487, 10, -4 }, { 20676, 10, -4 }, { 21053, 10, -4 }, { 25785, 10, -4 }, { 32784, 10, -4 }, { 9314, 10, -4 }, { 3063, 10, -4 }, { -11329, 10, -4 }, { -22266, 10, -4 }, { -20926, 10, -4 }, { -14967, 10, -4 }, { 14572, 10, -4 }, { -128, 10, -3 }, { 2129, 10, -4 }, { -14378, 10, -4 }, { -23376, 10, -4 }, { -5693, 10, -4 }, { 3587, 10, -4 }, { -5381, 10, -4 }, { -2566, 10, -4 }, { -17076, 10, -4 }, { -2377, 10, -3 }, { -21878, 10, -4 }, { 9221, 10, -4 }, { 2873, 10, -4 }, { -8664, 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 "003167CE0000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1019815, 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 { 5075, 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 { "10 15 14979955900172284914", "10299344 5 18333730221329776473", "10883706 142 10953459644272068868", "11115154 58 18260553316324624728", "11181472 205 18059585633044779656", "11331351 85 18408041792836148885", "11409948 35 17631175186694571006", "11524674 6 16487253300614327103", "11719270 70 17632579349116660174", "12089408 11 18259982674073324081", "12144603 126 18260270737192821637", "12592606 108 18409729586524009423", "12664476 115 14201396097690316511", "13782708 43 17489299824284981710", "13885169 127 18343865502720089169", "14118638 360 16226318231649436852", "14251764 18 18113334215243784553", "14294032 229 18265054635498668385", "15131766 46 16340862222675813864", "15183329 4 17385432237657715025", "15301273 46 17846779611480278272", "15352257 5 18131632292333472054", "15461852 350 17274813684840083325", "15510794 2 17988923380177576498", "1577012 14 18113892767029395267", "15980000 95 17676207974422640797", "18365409 1 17604439616878841186", "20105231 36 17968104109297653995", "21267235 1 18261114084133323289", "21360443 126 17167868590968825682", "21781055 127 17916878915569920825", "21792965 169 18189057650469892871", "22224240 67 11455891360328766964", "23516275 137 18265912279810695651", "23559900 14 17458625687173576184", "23576562 1 17096662082896233182", "24893992 56 10231745691297029173", "249057 3 17313388962682094565", "3004659 81 18187361051575880001", "335352 9 18407754842682742989", "3418910 222 12685093648876838535", "4017518 198 17989491826635038214", "4073 2 17968940923587708043", "4112364 45 14418149430323380622", "439807 62 18340770348035194678", "4625314 4 18130505322604953192", "5028188 123 18343021137940260884", "58083652 198 15410894093458274682", "6081469 158 16845855676354904392", "6201320 215 15697452010199128963", "9831232 110 17988651791851903430" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63572, 10, -2 }, { 3159, 10, -2 }, { 229, 10, -2 }, { 13, 10, -1 }, { 877, 10, -2 }, { 89, 10, -2 }, { 14, 10, -2 }, { 6, 10, -2 }, { -605, 10, -2 }, { 202, 10, -2 }, { -71, 10, -2 }, { -211, 10, -2 }, { 37, 10, -2 }, { -166, 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 { 1387108, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 347, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 10, 293, 91, 213, 237, 65, 123, 230, 115, 217, 271, 282, 199, 96, 240, 110, 77, 291, 196, 151, 259, 75, 218, 276, 81, 219, 64, 272, 86, 277, 247, 301, 167, 94, 215, 98, 242, 274, 28, 238, 130, 296, 95, 133, 246, 170, 222, 265, 103, 221, 279, 225, 295, 135, 73, 111, 268, 298, 114, 59, 200, 163, 287, 108, 124, 204, 26, 198, 87, 47, 84, 161, 88, 195, 93, 140, 267, 180, 56, 284, 232, 57, 41, 100, 162, 211, 185, 51, 286, 179, 183, 233, 192, 300, 281, 142, 208, 152, 216, 30, 252, 234, 2, 224, 290, 89, 303, 138, 302, 157, 33, 156, 245, 214, 48, 283, 190, 289, 297, 172, 193, 90, 132, 263, 22, 46, 127, 255, 105, 72, 212, 273, 275, 139, 113, 188, 175, 40, 223, 220, 266, 186, 18, 202, 249, 160, 164, 31, 82, 176, 174, 231, 203, 118, 262, 178, 251, 146, 85, 1, 143, 69, 168, 145, 256, 205, 99, 285, 83, 43, 235, 34, 264, 125, 254, 243, 206, 229, 241, 39, 126, 97, 171, 236, 24, 189, 257, 226, 177, 35, 50, 15, 119, 227, 45, 269, 169, 258, 9, 131, 122, 44, 70, 129, 79, 13, 173, 280, 239, 207, 253, 201, 12, 52, 147, 154, 37, 67, 153, 53, 92, 210, 121, 120, 181, 209, 261, 78, 260, 155, 36, 150, 19, 149, 182, 66, 194, 8, 292, 148, 299, 17, 158, 144, 74, 278, 288, 117, 244, 58, 184, 137, 166, 49, 80, 68, 32, 270, 248, 128, 71, 23, 136, 250, 27, 61, 197, 102, 29, 76, 141, 159, 4, 191, 109, 16, 134, 6, 187, 112, 25, 228, 104, 116, 14, 5, 165, 11, 38, 101, 20, 60, 7, 55, 62, 294, 3, 106, 42, 63, 107, 54, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.02", "10 -0.33", "11 0.06", "12 -0.14", "13 0.11", "14 -0.14", "15 0.18", "16 -0.15", "17 0.18", "18 -0.15", "19 0.14", "2 -0.57", "20 0.72", "21 -0.15", "22 -0.15", "23 0.2", "24 0.09", "25 0.05", "26 -0.15", "27 0.08", "28 -0.15", "29 0.08", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.28", "33 0.28", "39 0.37", "4 -0.36", "40 0.15", "44 0.15", "48 0.15", "49 0.15", "5 0.31", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.71", "7 -0.49", "8 -0.41", "9 0.4" } }, { 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 { 8, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "5 1 8 23 24 26 rings", "5 5 6 10 11 13 rings", "6 12 14 16 18 21 22 rings", "6 25 27 28 29 30 31 rings" } } }, count { heavy-atom 33, 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 } } }