PC-Compounds ::= { { id { id cid 45527909 }, 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 }, element { 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, 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 19, 14, 20, 6, 13, 16, 7, 16, 29, 15, 8, 12, 28, 23, 24, 13, 17, 21, 15, 16, 30, 31, 14, 17, 32, 33, 34, 18, 22, 18, 35, 36, 20, 37, 38, 39, 40, 22, 41, 42, 25, 43, 26, 44, 27, 45, 27, 46, 47 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 12, below 28, 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 }, conformers { { x { { 44155, 10, -4 }, { 6091, 10, -3 }, { 7996, 10, -4 }, { -39492, 10, -4 }, { -35772, 10, -4 }, { -4553, 10, -4 }, { -46243, 10, -4 }, { -41469, 10, -4 }, { 23962, 10, -4 }, { -2171, 10, -3 }, { 40558, 10, -4 }, { -51899, 10, -4 }, { 11124, 10, -4 }, { 48726, 10, -4 }, { -8598, 10, -4 }, { -33266, 10, -4 }, { 28103, 10, -4 }, { 886, 10, -4 }, { 58137, 10, -4 }, { 62514, 10, -4 }, { 32239, 10, -4 }, { 44638, 10, -4 }, { -28278, 10, -4 }, { -50259, 10, -4 }, { -23879, 10, -4 }, { -45861, 10, -4 }, { -3267, 10, -3 }, { -54285, 10, -4 }, { -29657, 10, -4 }, { -24343, 10, -4 }, { -21229, 10, -4 }, { -44271, 10, -4 }, { -5556, 10, -3 }, { -60221, 10, -4 }, { 21842, 10, -4 }, { 262, 10, -4 }, { 59842, 10, -4 }, { 63643, 10, -4 }, { 56715, 10, -4 }, { 73094, 10, -4 }, { 29353, 10, -4 }, { 50987, 10, -4 }, { -21243, 10, -4 }, { -60564, 10, -4 }, { -13617, 10, -4 }, { -52706, 10, -4 }, { -29247, 10, -4 } }, y { { -13852, 10, -4 }, { -9439, 10, -4 }, { 24156, 10, -4 }, { 21126, 10, -4 }, { 8904, 10, -4 }, { 29687, 10, -4 }, { -83, 10, -3 }, { -12407, 10, -4 }, { 9314, 10, -4 }, { 28196, 10, -4 }, { -5596, 10, -4 }, { -5367, 10, -4 }, { 1583, 10, -3 }, { -337, 10, -3 }, { 24475, 10, -4 }, { 19187, 10, -4 }, { 63, 10, -3 }, { 15675, 10, -4 }, { -16854, 10, -4 }, { -20585, 10, -4 }, { 11746, 10, -4 }, { 5422, 10, -4 }, { -1683, 10, -3 }, { -18653, 10, -4 }, { -275, 10, -2 }, { -29321, 10, -4 }, { -33745, 10, -4 }, { 4288, 10, -4 }, { 7766, 10, -4 }, { 38453, 10, -4 }, { 28292, 10, -4 }, { -10408, 10, -4 }, { 3196, 10, -4 }, { -12357, 10, -4 }, { -134, 10, -3 }, { 10086, 10, -4 }, { -25209, 10, -4 }, { -8147, 10, -4 }, { -29026, 10, -4 }, { -23383, 10, -4 }, { 1848, 10, -3 }, { 7303, 10, -4 }, { -12266, 10, -4 }, { -15315, 10, -4 }, { -30965, 10, -4 }, { -34189, 10, -4 }, { -42057, 10, -4 } }, z { { 16736, 10, -4 }, { -6304, 10, -4 }, { -12156, 10, -4 }, { -7571, 10, -4 }, { 11813, 10, -4 }, { -9909, 10, -4 }, { 9767, 10, -4 }, { 1268, 10, -4 }, { -2819, 10, -4 }, { 726, 10, -3 }, { 6407, 10, -4 }, { 2321, 10, -3 }, { -19, 10, -2 }, { -4705, 10, -4 }, { 1708, 10, -4 }, { 2838, 10, -4 }, { 7283, 10, -4 }, { 72, 10, -2 }, { 16544, 10, -4 }, { 2515, 10, -4 }, { -13785, 10, -4 }, { -14735, 10, -4 }, { 2281, 10, -4 }, { -7578, 10, -4 }, { -5555, 10, -4 }, { -15413, 10, -4 }, { -14402, 10, -4 }, { 4316, 10, -4 }, { 19851, 10, -4 }, { 4368, 10, -4 }, { 18224, 10, -4 }, { 29258, 10, -4 }, { 2898, 10, -3 }, { 21839, 10, -4 }, { 15953, 10, -4 }, { 16424, 10, -4 }, { 23406, 10, -4 }, { 20315, 10, -4 }, { -1418, 10, -4 }, { 2451, 10, -4 }, { -21816, 10, -4 }, { -23351, 10, -4 }, { 9186, 10, -4 }, { -8448, 10, -4 }, { -4745, 10, -4 }, { -22297, 10, -4 }, { -20497, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B6B36500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 647571, 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 { 45715, 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 { "10305334 12 17970086486835566091", "10462674 125 16193064812902181614", "10483366 6 18268126740354063045", "10622 236 18333724728124919330", "10928967 22 18338802315924811787", "11135609 149 15430862221826188826", "11227150 75 16123549272525598879", "11524674 6 18129940058249715565", "12166972 35 17968936534648297495", "12174731 88 18262229998299699578", "12422481 6 18059861623443218254", "12633257 1 17987253260348008433", "14114206 34 17458613506846713337", "14251751 18 18343579634091795490", "14279260 333 17894912872265567626", "14844126 61 18339644443406162993", "14866123 147 18343306990174701267", "14950920 106 17632859732738998809", "15001296 14 18263922314013545578", "15250474 111 18409728452484065518", "15320294 125 18336268938160474935", "15537594 2 18263096546653163617", "15728490 51 18409448082162938164", "17857418 61 18410854386396887296", "20621476 51 18272365421149028711", "20775530 9 17912087458528438247", "208703 8 18259707812877335875", "21033648 29 15984833652650916975", "238918 7 17775571901154967526", "312425 54 17275113786098504507", "338550 245 18335709282726784798", "397830 11 18058712677506172090", "44880168 125 18059309672611028343", "4616759 239 12245952003720442918", "46194498 28 15286781293797059085", "463206 1 18338520858228132355", "484985 159 18339347609689439127", "5085150 59 18200587004701872621", "559249 180 18261955142252388809", "602551 16 18273498953307389776", "6431902 208 18187367635866382946" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52221, 10, -2 }, { 1529, 10, -2 }, { 394, 10, -2 }, { 164, 10, -2 }, { 12, 10, 0 }, { 21, 10, -2 }, { -36, 10, -2 }, { 1163, 10, -2 }, { -251, 10, -2 }, { -398, 10, -2 }, { 126, 10, -2 }, { -24, 10, -2 }, { 42, 10, -2 }, { -306, 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 { 1138747, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2827, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 286, 310, 51, 64, 234, 358, 9, 208, 262, 11, 359, 332, 181, 111, 183, 362, 96, 42, 320, 164, 313, 245, 242, 374, 95, 249, 91, 225, 216, 85, 50, 195, 306, 69, 136, 285, 339, 100, 247, 184, 152, 200, 48, 40, 147, 129, 281, 363, 226, 233, 389, 232, 109, 4, 140, 334, 49, 271, 344, 83, 327, 46, 298, 38, 246, 73, 337, 151, 378, 65, 205, 366, 354, 340, 375, 214, 57, 37, 272, 253, 336, 178, 376, 365, 238, 186, 356, 146, 266, 222, 223, 370, 30, 210, 387, 68, 326, 386, 295, 82, 97, 116, 167, 144, 324, 117, 193, 12, 133, 229, 93, 78, 279, 44, 71, 291, 231, 252, 120, 128, 122, 384, 316, 243, 372, 3, 239, 72, 145, 131, 202, 62, 187, 321, 88, 329, 287, 292, 367, 377, 343, 149, 265, 108, 212, 251, 36, 101, 215, 107, 177, 198, 41, 138, 264, 312, 230, 379, 153, 188, 76, 199, 150, 61, 338, 211, 371, 135, 113, 6, 302, 268, 171, 53, 5, 315, 63, 141, 99, 137, 10, 353, 90, 322, 189, 2, 60, 293, 17, 294, 114, 360, 118, 335, 110, 204, 323, 301, 112, 86, 381, 221, 92, 154, 79, 235, 227, 217, 284, 119, 16, 75, 224, 383, 191, 240, 33, 228, 127, 124, 241, 84, 349, 331, 56, 98, 156, 25, 43, 244, 390, 259, 380, 290, 123, 160, 58, 382, 159, 318, 165, 26, 391, 346, 260, 206, 55, 369, 81, 143, 52, 352, 207, 388, 54, 364, 350, 45, 248, 275, 342, 28, 219, 328, 74, 168, 305, 70, 220, 94, 148, 170, 125, 29, 254, 139, 280, 8, 173, 77, 341, 319, 209, 32, 357, 20, 172, 35, 361, 104, 267, 307, 203, 15, 19, 180, 355, 269, 21, 132, 277, 130, 163, 300, 39, 121, 169, 311, 274, 304, 347, 278, 103, 351, 158, 273, 87, 24, 190, 283, 201, 34, 18, 213, 126, 47, 299, 314, 385, 317, 13, 161, 257, 325, 196, 115, 185, 134, 373, 67, 368, 80, 155, 194, 27, 142, 303, 256, 89, 296, 236, 255, 31, 106, 105, 102, 263, 197, 166, 309, 176, 23, 261, 66, 276, 175, 330, 348, 192, 59, 308, 182, 258, 282, 250, 297, 22, 179, 288, 289, 345, 333, 162, 174, 157, 270, 7, 218, 237 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.36", "10 0.24", "11 0.08", "13 0.09", "14 0.08", "15 0.11", "16 0.57", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.36", "20 0.28", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "29 0.37", "3 -0.02", "35 0.15", "36 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.73", "6 -0.41", "7 0.44", "8 -0.14", "9 0.05" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 3 6 13 15 18 rings", "6 1 2 11 14 19 20 rings", "6 8 23 24 25 26 27 rings", "6 9 11 14 17 21 22 rings" } } }, count { heavy-atom 27, 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 } } }