PC-Compounds ::= { { id { id cid 57771035 }, 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 }, element { f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29 }, aid2 { 19, 8, 14, 9, 16, 11, 28, 7, 17, 7, 9, 10, 12, 11, 12, 13, 11, 30, 31, 17, 34, 15, 32, 33, 23, 24, 19, 20, 35, 21, 22, 27, 21, 22, 36, 37, 38, 25, 39, 26, 40, 29, 41, 29, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 54132, 10, -4 }, { -32018, 10, -4 }, { 29025, 10, -4 }, { -17377, 10, -4 }, { 5996, 10, -4 }, { 7823, 10, -4 }, { 466, 10, -4 }, { -18931, 10, -4 }, { 21248, 10, -4 }, { 173, 10, -3 }, { -11624, 10, -4 }, { -12872, 10, -4 }, { 26975, 10, -4 }, { -41538, 10, -4 }, { -5467, 10, -3 }, { 40345, 10, -4 }, { 18985, 10, -4 }, { 63158, 10, -4 }, { 52934, 10, -4 }, { 39162, 10, -4 }, { 6434, 10, -3 }, { 50569, 10, -4 }, { -63989, 10, -4 }, { -57556, 10, -4 }, { -76198, 10, -4 }, { -69765, 10, -4 }, { 75348, 10, -4 }, { -16613, 10, -4 }, { -79086, 10, -4 }, { 7327, 10, -4 }, { -18655, 10, -4 }, { -3819, 10, -3 }, { -4267, 10, -3 }, { 3729, 10, -3 }, { 22907, 10, -4 }, { 29428, 10, -4 }, { 74088, 10, -4 }, { 49517, 10, -4 }, { -61849, 10, -4 }, { -50361, 10, -4 }, { -83454, 10, -4 }, { -72011, 10, -4 }, { 77522, 10, -4 }, { 84046, 10, -4 }, { 74014, 10, -4 }, { -21669, 10, -4 }, { -21635, 10, -4 }, { -6172, 10, -4 }, { -8859, 10, -3 } }, y { { 3989, 10, -4 }, { 815, 10, -4 }, { 635, 10, -4 }, { -19067, 10, -4 }, { 29382, 10, -4 }, { 7388, 10, -4 }, { 1753, 10, -3 }, { 2809, 10, -4 }, { 9937, 10, -4 }, { -4868, 10, -4 }, { -7137, 10, -4 }, { 14993, 10, -4 }, { 22141, 10, -4 }, { 9745, 10, -4 }, { 2633, 10, -4 }, { -3754, 10, -4 }, { 31442, 10, -4 }, { -1261, 10, -3 }, { -1964, 10, -4 }, { -9973, 10, -4 }, { -6392, 10, -4 }, { -144, 10, -2 }, { 3007, 10, -4 }, { -4351, 10, -4 }, { -3603, 10, -4 }, { -10962, 10, -4 }, { -1736, 10, -3 }, { -29418, 10, -4 }, { -10587, 10, -4 }, { -12743, 10, -4 }, { 22693, 10, -4 }, { 13366, 10, -4 }, { 18499, 10, -4 }, { 24521, 10, -4 }, { 41169, 10, -4 }, { -11539, 10, -4 }, { -4958, 10, -4 }, { -19267, 10, -4 }, { 8397, 10, -4 }, { -4737, 10, -4 }, { -3316, 10, -4 }, { -16406, 10, -4 }, { -27728, 10, -4 }, { -11178, 10, -4 }, { -16816, 10, -4 }, { -38263, 10, -4 }, { -26362, 10, -4 }, { -31978, 10, -4 }, { -15736, 10, -4 } }, z { { -22756, 10, -4 }, { 729, 10, -3 }, { -11704, 10, -4 }, { -5455, 10, -4 }, { 7342, 10, -4 }, { -2334, 10, -4 }, { 4147, 10, -4 }, { 4066, 10, -4 }, { -5443, 10, -4 }, { -5517, 10, -4 }, { -2313, 10, -4 }, { 723, 10, -3 }, { -2162, 10, -4 }, { 1541, 10, -4 }, { 82, 10, -4 }, { -5077, 10, -4 }, { 417, 10, -3 }, { 8316, 10, -4 }, { -1081, 10, -3 }, { 7355, 10, -4 }, { -4114, 10, -4 }, { 1405, 10, -3 }, { 10451, 10, -4 }, { -11642, 10, -4 }, { 9098, 10, -4 }, { -12996, 10, -4 }, { 15474, 10, -4 }, { 4335, 10, -4 }, { -2626, 10, -4 }, { -10523, 10, -4 }, { 12315, 10, -4 }, { -8276, 10, -4 }, { 8052, 10, -4 }, { -4508, 10, -4 }, { 6953, 10, -4 }, { 11922, 10, -4 }, { -8697, 10, -4 }, { 2371, 10, -3 }, { 19642, 10, -4 }, { -19778, 10, -4 }, { 17174, 10, -4 }, { -22122, 10, -4 }, { 12719, 10, -4 }, { 13006, 10, -4 }, { 26333, 10, -4 }, { 366, 10, -4 }, { 13568, 10, -4 }, { 6399, 10, -4 }, { -3679, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0371841B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1109895, 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 { 40635, 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 { "10 15 12535627181037115485", "10050765 1 18125158488048589379", "106641 1 17918267663301422464", "10670039 82 16298378025438549781", "11297750 10 18336533959239807132", "11456790 92 18341342132614843721", "11646440 116 17989492909182099665", "11991303 11 17386289917332605355", "12166972 35 18335424586445734309", "12236239 1 18041564642282295480", "12516196 113 18273496754173520296", "12788726 201 18337967684068604584", "13685833 64 18411418410118733872", "13782708 43 18260547836103675239", "13862211 1 18413388726639924421", "14068700 675 18272651238227250257", "14251764 18 18341613732612277397", "15131766 46 16300380399221299974", "15183329 4 18410576201919273487", "15198563 99 15574986222663805727", "15849732 13 17632293471412939709", "16993427 108 18264192639845844210", "19319366 153 17894345567083439154", "20028762 73 17989489628075427847", "20567600 234 16558741347929487088", "21267235 1 18341336608964925772", "22311459 1 18412265025508716335", "22956985 138 17838626552704971078", "23522609 53 18120407347823969485", "23559900 14 18269273628595183017", "24771293 8 17917709102166722496", "27425 322 13624110762973702370", "3004659 81 18343027713150517277", "3178227 256 18337403690385084211", "335352 9 18412549837701039407", "3383291 50 18412544310337436843", "3411729 13 17987510593620127584", "397830 11 14333117615982524477", "4073 2 18119811575497447632", "4098825 35 16370723708491567494", "5104073 3 18129950112709828299", "5758199 1 10809342243939792261", "59682541 52 15502373396907404202" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56694, 10, -2 }, { 2143, 10, -2 }, { 25, 10, -1 }, { 131, 10, -2 }, { 1468, 10, -2 }, { 104, 10, -2 }, { 22, 10, -2 }, { -1167, 10, -2 }, { -111, 10, -2 }, { -16, 10, -1 }, { -65, 10, -2 }, { -98, 10, -2 }, { -21, 10, -2 }, { -187, 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 { 1250818, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3062, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 141, 24, 297, 272, 173, 189, 258, 290, 247, 61, 77, 6, 251, 36, 307, 192, 306, 301, 245, 163, 291, 221, 256, 248, 224, 186, 152, 266, 269, 208, 198, 305, 270, 148, 231, 33, 249, 179, 310, 199, 54, 302, 237, 159, 202, 89, 205, 175, 232, 255, 171, 228, 26, 170, 257, 20, 185, 108, 149, 276, 193, 101, 188, 22, 68, 129, 285, 70, 169, 106, 227, 203, 178, 281, 113, 293, 187, 303, 144, 194, 142, 30, 136, 74, 73, 147, 274, 97, 18, 241, 66, 111, 262, 37, 225, 191, 29, 134, 190, 181, 121, 233, 58, 119, 59, 5, 172, 279, 115, 120, 263, 220, 236, 298, 105, 118, 112, 292, 164, 244, 210, 180, 294, 184, 117, 133, 296, 64, 161, 130, 268, 137, 104, 100, 40, 206, 168, 259, 124, 167, 230, 56, 209, 284, 93, 55, 197, 207, 151, 204, 275, 135, 2, 114, 78, 261, 116, 53, 27, 311, 200, 139, 162, 92, 110, 99, 123, 216, 107, 217, 299, 153, 215, 283, 131, 300, 28, 84, 183, 286, 280, 304, 122, 160, 229, 226, 234, 157, 94, 57, 308, 267, 223, 156, 7, 154, 60, 250, 103, 278, 246, 71, 176, 218, 240, 265, 43, 91, 23, 49, 42, 88, 287, 219, 239, 252, 128, 195, 85, 8, 289, 4, 201, 212, 158, 32, 182, 295, 62, 260, 211, 25, 102, 282, 166, 242, 127, 17, 235, 95, 52, 65, 47, 138, 165, 75, 214, 82, 253, 264, 35, 96, 3, 39, 273, 98, 86, 81, 196, 140, 34, 11, 10, 243, 51, 238, 213, 44, 15, 309, 145, 150, 63, 19, 45, 48, 90, 50, 76, 46, 254, 67, 222, 9, 87, 38, 21, 155, 69, 14, 109, 12, 80, 277, 13, 16, 83, 31, 143, 79, 72, 125, 288, 126, 177, 41, 132, 174, 271, 146 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 0.42", "15 -0.14", "16 0.08", "17 0.16", "18 -0.14", "19 0.19", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "28 0.28", "29 -0.15", "3 -0.17", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "49 0.15", "5 -0.62", "7 0.31", "8 0.08", "9 0.08" } }, { 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 5 acceptor", "6 15 23 24 25 26 29 rings", "6 16 18 19 20 21 22 rings", "6 5 6 7 9 13 17 rings", "6 6 7 8 10 11 12 rings" } } }, count { heavy-atom 29, 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 } } }