PC-Compounds ::= { { id { id cid 15051723 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 28, 28, 28 }, aid2 { 9, 12, 12, 37, 17, 19, 25, 24, 27, 25, 27, 10, 11, 17, 13, 16, 11, 12, 29, 13, 30, 14, 31, 32, 15, 18, 33, 16, 19, 20, 21, 34, 35, 36, 23, 22, 38, 39, 40, 41, 23, 24, 42, 43, 44, 26, 45, 46, 47, 28, 48, 49, 50 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 12, below 29, parity any, type tetrahedral }, tetrahedral { center 11, above 8, top 10, bottom 13, below 30, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 2, bottom 10, below 14, parity any, type tetrahedral }, tetrahedral { center 14, above 12, top 15, bottom 18, below 33, 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 }, conformers { { x { { -18582, 10, -4 }, { -34271, 10, -4 }, { -52382, 10, -4 }, { 11131, 10, -4 }, { 44793, 10, -4 }, { 20075, 10, -4 }, { 59666, 10, -4 }, { -39469, 10, -4 }, { -9585, 10, -4 }, { -30292, 10, -4 }, { -26611, 10, -4 }, { -24086, 10, -4 }, { -1668, 10, -3 }, { -12576, 10, -4 }, { 176, 10, -4 }, { 1162, 10, -4 }, { -51183, 10, -4 }, { -16996, 10, -4 }, { 11008, 10, -4 }, { 12661, 10, -4 }, { -62923, 10, -4 }, { 23243, 10, -4 }, { 22443, 10, -4 }, { 35475, 10, -4 }, { 16093, 10, -4 }, { 15819, 10, -4 }, { 56554, 10, -4 }, { 65336, 10, -4 }, { -33275, 10, -4 }, { -26616, 10, -4 }, { -9826, 10, -4 }, { -21872, 10, -4 }, { -10099, 10, -4 }, { -16346, 10, -4 }, { -27352, 10, -4 }, { -11096, 10, -4 }, { -42506, 10, -4 }, { 13416, 10, -4 }, { -66981, 10, -4 }, { -70581, 10, -4 }, { -60068, 10, -4 }, { 30769, 10, -4 }, { 40007, 10, -4 }, { 32871, 10, -4 }, { 5487, 10, -4 }, { 20553, 10, -4 }, { 21432, 10, -4 }, { 74711, 10, -4 }, { 67629, 10, -4 }, { 60368, 10, -4 } }, y { { 2504, 10, -4 }, { -14331, 10, -4 }, { 15283, 10, -4 }, { -26899, 10, -4 }, { 13664, 10, -4 }, { -32222, 10, -4 }, { 27466, 10, -4 }, { 12471, 10, -4 }, { 11166, 10, -4 }, { 2029, 10, -4 }, { 16379, 10, -4 }, { -6172, 10, -4 }, { 2216, 10, -3 }, { -15687, 10, -4 }, { -7935, 10, -4 }, { 5504, 10, -4 }, { 14791, 10, -4 }, { -25226, 10, -4 }, { -13776, 10, -4 }, { 12931, 10, -4 }, { 16796, 10, -4 }, { 7039, 10, -4 }, { -6305, 10, -4 }, { 1499, 10, -3 }, { -3555, 10, -3 }, { -49701, 10, -4 }, { 20475, 10, -4 }, { 18157, 10, -4 }, { -3659, 10, -4 }, { 21082, 10, -4 }, { 2896, 10, -3 }, { 28153, 10, -4 }, { -21946, 10, -4 }, { -20517, 10, -4 }, { -28494, 10, -4 }, { -34411, 10, -4 }, { -9167, 10, -4 }, { 23291, 10, -4 }, { 26831, 10, -4 }, { 9345, 10, -4 }, { 15726, 10, -4 }, { -10979, 10, -4 }, { 11468, 10, -4 }, { 25563, 10, -4 }, { -52934, 10, -4 }, { -56222, 10, -4 }, { -50447, 10, -4 }, { 23646, 10, -4 }, { 7509, 10, -4 }, { 21803, 10, -4 } }, z { { -1815, 10, -3 }, { -13873, 10, -4 }, { 18822, 10, -4 }, { 10127, 10, -4 }, { -2115, 10, -4 }, { -1084, 10, -3 }, { 8933, 10, -4 }, { -418, 10, -4 }, { -11649, 10, -4 }, { 3217, 10, -4 }, { 462, 10, -3 }, { -7964, 10, -4 }, { -5054, 10, -4 }, { -3423, 10, -4 }, { -244, 10, -4 }, { -4465, 10, -4 }, { 6606, 10, -4 }, { 7768, 10, -4 }, { 6473, 10, -4 }, { -1436, 10, -4 }, { -2587, 10, -4 }, { 5457, 10, -4 }, { 9341, 10, -4 }, { 855, 10, -3 }, { 244, 10, -4 }, { 5209, 10, -4 }, { -614, 10, -4 }, { -12535, 10, -4 }, { 11908, 10, -4 }, { 14349, 10, -4 }, { 13, 10, -3 }, { -12632, 10, -4 }, { -1213, 10, -3 }, { 17637, 10, -4 }, { 6311, 10, -4 }, { 795, 10, -3 }, { -14053, 10, -4 }, { -4668, 10, -4 }, { -1054, 10, -4 }, { -269, 10, -4 }, { -13093, 10, -4 }, { 14553, 10, -4 }, { 17904, 10, -4 }, { 9915, 10, -4 }, { 6655, 10, -4 }, { -2185, 10, -4 }, { 14556, 10, -4 }, { -11258, 10, -4 }, { -13431, 10, -4 }, { -2156, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00E5ABCB00000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 976788, 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 { 41207, 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 { "10165383 225 18410858763095831808", "10411042 1 17039790037693046282", "10493431 412 18408041835832787241", "10906281 52 18260827115977648759", "12160290 23 17758085461795575818", "12390115 104 18340214093144256968", "12553582 1 17764575530604734231", "12788726 201 17690010345690753695", "13140716 1 18408595959950253442", "13540713 4 17751638741743884493", "13540713 5 18200576022281255215", "14713325 29 18189904308361194298", "14739800 52 17273672330902250161", "14790565 3 18336832008204759996", "14840074 17 17603586378358975444", "15042514 8 17686903126247825002", "15230672 131 18335424578741633238", "15927050 60 18413108364123781295", "17980427 23 17241332511295300556", "18222031 100 8935003681349110656", "18785283 64 18263078817329242506", "19784866 170 18334297569488360585", "20505436 4 18131633383328498623", "20739085 24 18187365390004662048", "21033648 29 18127965507080786040", "21424621 283 18271524303697461096", "21756936 100 18342452694544748232", "23366157 5 18117548540545473914", "23559900 14 17830164711105835921", "23566358 27 18267861692345714926", "25147074 1 18129643232817231047", "283562 15 18124303067923610543", "3411729 13 18335984164321638457", "350125 39 18192430762236777220", "38570 142 18272665527530248008", "458136 41 18410008802200190474", "5104073 3 18116138039294709312", "5265222 85 18051145984523618692", "59755656 520 18342457062267928332", "633830 44 18059562655233600052", "9981440 41 18336261344494908706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52518, 10, -2 }, { 1184, 10, -2 }, { 446, 10, -2 }, { 122, 10, -2 }, { 416, 10, -2 }, { 638, 10, -2 }, { 1, 10, -1 }, { -1433, 10, -2 }, { -54, 10, -2 }, { 41, 10, -1 }, { -46, 10, -2 }, { -32, 10, -2 }, { -1, 10, -1 }, { -64, 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 { 11321, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 286, 10, 0 } } } } }, 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 { 8, 354, 74, 205, 119, 289, 117, 175, 286, 352, 319, 134, 361, 370, 55, 265, 70, 56, 395, 83, 174, 381, 64, 164, 116, 380, 166, 65, 376, 156, 69, 223, 377, 54, 383, 258, 57, 362, 176, 353, 238, 68, 32, 302, 375, 358, 52, 125, 108, 170, 75, 188, 227, 364, 349, 341, 323, 338, 144, 182, 208, 22, 161, 89, 359, 50, 346, 339, 328, 337, 333, 80, 103, 391, 13, 152, 157, 369, 98, 284, 110, 247, 140, 250, 183, 43, 300, 78, 343, 241, 400, 49, 28, 288, 31, 290, 12, 236, 148, 325, 321, 163, 59, 26, 224, 37, 371, 382, 155, 158, 279, 160, 30, 127, 122, 154, 281, 385, 120, 309, 384, 270, 87, 292, 214, 246, 27, 100, 71, 153, 324, 253, 244, 264, 285, 124, 287, 88, 350, 296, 118, 92, 97, 145, 230, 171, 386, 317, 240, 128, 132, 138, 129, 150, 228, 93, 251, 147, 106, 221, 115, 53, 107, 297, 18, 360, 389, 178, 36, 186, 159, 252, 372, 331, 243, 169, 99, 379, 81, 210, 17, 130, 291, 84, 195, 7, 305, 308, 133, 357, 167, 393, 162, 262, 46, 206, 123, 47, 320, 142, 396, 23, 102, 254, 109, 347, 79, 172, 218, 366, 131, 401, 211, 276, 4, 85, 255, 126, 179, 256, 5, 226, 249, 149, 213, 303, 151, 394, 10, 86, 146, 222, 66, 48, 51, 378, 63, 392, 318, 322, 113, 268, 316, 388, 105, 82, 45, 365, 21, 334, 202, 237, 330, 168, 11, 6, 212, 398, 374, 38, 363, 20, 277, 242, 114, 399, 190, 177, 315, 16, 180, 196, 307, 273, 335, 24, 397, 35, 306, 216, 336, 90, 204, 184, 239, 112, 283, 136, 351, 96, 367, 101, 203, 295, 139, 2, 137, 41, 225, 1, 141, 189, 207, 44, 29, 111, 313, 356, 200, 280, 198, 235, 209, 259, 165, 181, 234, 39, 219, 25, 94, 248, 104, 299, 60, 215, 329, 274, 58, 312, 95, 15, 231, 73, 185, 91, 173, 229, 267, 33, 42, 197, 220, 304, 143, 9, 340, 61, 332, 191, 3, 201, 355, 135, 327, 271, 187, 40, 298, 345, 67, 199, 245, 121, 217, 326, 272, 257, 77, 76, 194, 390, 348, 310, 232, 275, 14, 34, 263, 344, 301, 282, 193, 278, 373, 266, 233, 72, 19, 62, 342, 260, 293, 387, 261, 311, 192, 294, 269, 314, 368 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.26", "10 -0.05", "11 -0.05", "12 0.65", "13 0.46", "14 0.14", "15 -0.14", "16 0.1", "17 0.57", "19 0.08", "2 -0.68", "20 -0.15", "21 0.06", "22 -0.14", "23 -0.15", "24 0.42", "25 0.66", "26 0.06", "27 0.66", "28 0.06", "29 0.1", "3 -0.57", "30 0.1", "37 0.4", "38 0.15", "4 -0.23", "42 0.15", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.36", "9 -0.49" } }, { 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 { 68, 10, -1 } }, { 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 2 donor", "1 3 acceptor", "1 6 acceptor", "1 7 acceptor", "6 1 9 12 14 15 16 rings", "6 15 16 19 20 22 23 rings", "7 1 8 9 10 11 12 13 rings" } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }