PC-Compound ::= { id { id cid 4491606 }, 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 }, element { i, br, br, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 23, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 30, 30, 31 }, aid2 { 29, 22, 27, 10, 13, 15, 21, 24, 11, 24, 36, 9, 13, 10, 12, 16, 12, 17, 32, 18, 15, 20, 25, 22, 17, 33, 34, 26, 27, 20, 23, 28, 35, 24, 37, 38, 23, 39, 40, 41, 42, 29, 43, 30, 44, 45, 46, 31, 31, 47, 48 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -94374, 10, -4 }, { 54802, 10, -4 }, { -47806, 10, -4 }, { -41738, 10, -4 }, { 43478, 10, -4 }, { 17625, 10, -4 }, { 13025, 10, -4 }, { -32023, 10, -4 }, { -22287, 10, -4 }, { -28197, 10, -4 }, { -924, 10, -4 }, { -8294, 10, -4 }, { -43197, 10, -4 }, { 64066, 10, -4 }, { 57164, 10, -4 }, { -21242, 10, -4 }, { -7293, 10, -4 }, { -56783, 10, -4 }, { 84845, 10, -4 }, { 77956, 10, -4 }, { 35915, 10, -4 }, { 63958, 10, -4 }, { 77847, 10, -4 }, { 21204, 10, -4 }, { 56882, 10, -4 }, { -6658, 10, -3 }, { -60492, 10, -4 }, { 99693, 10, -4 }, { -79903, 10, -4 }, { -73811, 10, -4 }, { -83517, 10, -4 }, { -4071, 10, -4 }, { -26265, 10, -4 }, { -1396, 10, -4 }, { 83432, 10, -4 }, { 17756, 10, -4 }, { 38131, 10, -4 }, { 37994, 10, -4 }, { 83274, 10, -4 }, { 48799, 10, -4 }, { 52718, 10, -4 }, { 63612, 10, -4 }, { -6389, 10, -3 }, { 102467, 10, -4 }, { 104083, 10, -4 }, { 10415, 10, -3 }, { -7683, 10, -3 }, { -93839, 10, -4 } }, y { { 15611, 10, -4 }, { 5293, 10, -4 }, { -31372, 10, -4 }, { 1276, 10, -3 }, { -5834, 10, -4 }, { -9046, 10, -4 }, { 12589, 10, -4 }, { -6415, 10, -4 }, { 27, 10, -2 }, { 1445, 10, -3 }, { 13098, 10, -4 }, { 1892, 10, -4 }, { 55, 10, -4 }, { -8187, 10, -4 }, { -4578, 10, -4 }, { 25745, 10, -4 }, { 24775, 10, -4 }, { -4361, 10, -4 }, { -2127, 10, -4 }, { -6956, 10, -4 }, { 5311, 10, -4 }, { 242, 10, -4 }, { 1472, 10, -4 }, { 195, 10, -3 }, { -13372, 10, -4 }, { 5188, 10, -4 }, { -17794, 10, -4 }, { -79, 10, -3 }, { 1362, 10, -4 }, { -21619, 10, -4 }, { -12042, 10, -4 }, { -7401, 10, -4 }, { 34726, 10, -4 }, { 33368, 10, -4 }, { -9712, 10, -4 }, { 21047, 10, -4 }, { 7711, 10, -4 }, { 1408, 10, -3 }, { 5259, 10, -4 }, { -20196, 10, -4 }, { -5081, 10, -4 }, { -1904, 10, -3 }, { 15668, 10, -4 }, { 9206, 10, -4 }, { -2397, 10, -4 }, { -8209, 10, -4 }, { -32012, 10, -4 }, { -15238, 10, -4 } }, z { { 9827, 10, -4 }, { 2903, 10, -3 }, { -4448, 10, -4 }, { -5321, 10, -4 }, { 2315, 10, -4 }, { 3297, 10, -4 }, { -4827, 10, -4 }, { 1866, 10, -4 }, { -1439, 10, -4 }, { -5845, 10, -4 }, { -5127, 10, -4 }, { -1029, 10, -4 }, { -623, 10, -4 }, { -9426, 10, -4 }, { 2089, 10, -4 }, { -9981, 10, -4 }, { -9509, 10, -4 }, { 909, 10, -4 }, { 1306, 10, -4 }, { -9818, 10, -4 }, { -1943, 10, -4 }, { 13216, 10, -4 }, { 12822, 10, -4 }, { -815, 10, -4 }, { -2145, 10, -3 }, { 3857, 10, -4 }, { -445, 10, -4 }, { 886, 10, -4 }, { 5432, 10, -4 }, { 1129, 10, -4 }, { 4067, 10, -4 }, { 2446, 10, -4 }, { -13352, 10, -4 }, { -1265, 10, -3 }, { -18801, 10, -4 }, { -7941, 10, -4 }, { -12401, 10, -4 }, { 4285, 10, -4 }, { 21456, 10, -4 }, { -18616, 10, -4 }, { -27251, 10, -4 }, { -27979, 10, -4 }, { 5061, 10, -4 }, { -2606, 10, -4 }, { 10793, 10, -4 }, { -5826, 10, -4 }, { 105, 10, -4 }, { 5255, 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 "0044895600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 901799, 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 { 50876, 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 14908184148723620245", "10162869 55 15719113570303082908", "10299344 5 17822010908361142738", "10674148 151 18333453149406746649", "11135609 127 9006760005370473042", "11135926 11 18334287661690067967", "11524674 6 17346882265209611343", "11973863 73 17385998417922844217", "12013929 2 17703794673759552129", "12089408 11 17458344109882274860", "12104220 1 18272370837883906953", "12133447 93 18268160777178612349", "12144603 126 18040437672591278425", "12664476 115 17989481919052132552", "12758862 56 18261393386621532249", "13673619 4 18408321098722362597", "13974486 27 17623580748145015735", "14068700 675 18040718077831340053", "14150022 121 17846223211421264137", "14251764 46 18411139129838441969", "14556957 393 16009039345264791911", "15131766 46 15624223607322463536", "15183329 4 14634862046427439020", "15301273 46 18060421296272743117", "15419008 47 18201994422451638568", "15419008 91 18270100375456339977", "15510794 2 18131354081552661134", "16087824 20 18189052011674237893", "16992779 147 16341714331402152216", "1754911 235 11458421362981720475", "1818759 1 17748829609208074907", "18335252 98 18342176649187200822", "18608769 82 18413386549476926318", "19315958 150 17275111617551529087", "20105231 36 17632863015016996990", "21150785 3 15140680284774229536", "21267235 1 18260552238419039765", "21792934 111 18131348605427660873", "22164985 6 16226052222918491830", "232437 2 18333732408581395058", "23729398 52 17751375086070352397", "3092352 35 13542462064160494180", "3178227 256 17060335220248768470", "335352 9 18333730218263768229", "3383291 50 18336266825153142747", "397830 11 17845079843786612162", "4017518 198 17988923375909932359", "44389302 135 18336539427376409658", "44802255 64 12685086008820108473", "5219985 9 17749389269427959821", "54039377 194 17894633686590333539", "5937810 71 12324505525530558007", "9663363 56 18333447643242887445", "9953998 17 18060418028235277391", "9962374 69 18262234529774533188" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63422, 10, -2 }, { 344, 10, -1 }, { 227, 10, -2 }, { 147, 10, -2 }, { 1443, 10, -2 }, { 67, 10, -2 }, { -65, 10, -2 }, { 616, 10, -2 }, { -88, 10, -1 }, { -515, 10, -2 }, { 6, 10, -1 }, { 307, 10, -2 }, { -38, 10, -2 }, { 147, 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 { 1341696, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3633, 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, 359, 341, 397, 326, 146, 393, 322, 194, 387, 68, 201, 17, 304, 85, 302, 163, 229, 113, 49, 378, 9, 394, 268, 249, 126, 223, 60, 224, 28, 315, 347, 349, 373, 372, 152, 296, 168, 244, 389, 282, 47, 306, 361, 351, 230, 55, 287, 294, 327, 228, 211, 151, 56, 202, 259, 205, 237, 106, 342, 267, 386, 290, 25, 236, 295, 64, 262, 112, 395, 26, 402, 381, 89, 204, 115, 352, 369, 377, 37, 318, 340, 343, 207, 317, 312, 198, 242, 370, 329, 129, 371, 281, 355, 21, 358, 367, 178, 258, 161, 276, 346, 80, 217, 153, 70, 117, 330, 265, 368, 130, 399, 354, 263, 418, 280, 307, 257, 390, 332, 245, 222, 254, 195, 203, 87, 301, 19, 363, 331, 412, 379, 24, 283, 122, 252, 225, 138, 199, 297, 4, 167, 184, 398, 212, 187, 234, 362, 313, 110, 71, 289, 119, 337, 226, 135, 348, 213, 54, 293, 291, 123, 220, 67, 148, 243, 111, 227, 309, 209, 125, 238, 169, 16, 376, 416, 401, 231, 176, 388, 182, 83, 396, 256, 219, 12, 235, 177, 139, 29, 185, 339, 375, 3, 364, 360, 2, 156, 173, 149, 208, 140, 270, 246, 66, 288, 382, 14, 189, 150, 324, 137, 391, 365, 273, 419, 305, 323, 132, 269, 278, 42, 345, 11, 417, 277, 264, 333, 124, 233, 91, 415, 142, 102, 216, 96, 134, 241, 403, 179, 7, 409, 221, 400, 52, 328, 155, 321, 93, 405, 8, 147, 310, 44, 239, 255, 335, 27, 334, 300, 366, 63, 99, 218, 272, 136, 298, 380, 105, 261, 174, 72, 406, 320, 414, 175, 13, 250, 260, 299, 94, 232, 81, 357, 78, 350, 35, 157, 188, 253, 57, 166, 374, 118, 65, 186, 79, 356, 62, 183, 336, 104, 407, 50, 413, 181, 159, 128, 75, 286, 303, 275, 215, 240, 404, 285, 384, 251, 308, 190, 6, 316, 279, 319, 210, 58, 48, 193, 248, 274, 344, 408, 76, 143, 144, 73, 385, 180, 30, 200, 292, 84, 271, 74, 141, 5, 314, 10, 160, 284, 114, 338, 170, 97, 325, 116, 410, 82, 392, 353, 98, 192, 311, 165, 43, 120, 131, 90, 32, 247, 39, 86, 100, 40, 95, 133, 197, 107, 172, 46, 411, 22, 171, 162, 383, 92, 154, 77, 103, 266, 196, 18, 61, 121, 88, 158, 38, 51, 41, 53, 20, 164, 69, 15, 108, 145, 45, 23, 214, 109, 101, 31, 59, 127, 191, 36, 34, 206, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "40", "1 -0.08", "10 0.14", "11 0.12", "12 -0.15", "13 0.43", "14 -0.14", "15 0.08", "16 -0.15", "17 -0.15", "18 0.05", "19 -0.14", "2 -0.11", "20 -0.15", "21 0.34", "22 0.11", "23 -0.15", "24 0.57", "25 0.14", "26 -0.15", "27 0.11", "28 0.14", "29 0.08", "3 -0.11", "30 -0.15", "31 -0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "39 0.15", "4 -0.28", "43 0.15", "47 0.15", "48 0.15", "5 -0.36", "6 -0.57", "7 -0.55", "8 -0.57", "9 0.23" } }, { 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 { 6, 10, 0 } }, { 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 { "10", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 4 8 9 10 13 rings", "6 14 15 19 20 22 23 rings", "6 18 26 27 29 30 31 rings", "6 9 10 11 12 16 17 rings" } } }, count { heavy-atom 31, 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 } }