PC-Compound ::= { id { id cid 11967810 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, element { o, o, o, o, o, o, o, o, 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, 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, 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, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 9, 65, 26, 32, 28, 29, 31, 32, 35, 31, 34, 38, 36, 79, 10, 11, 18, 12, 19, 39, 14, 15, 23, 13, 17, 40, 16, 22, 28, 20, 27, 41, 17, 42, 43, 21, 24, 44, 45, 46, 20, 47, 48, 21, 49, 50, 51, 52, 53, 54, 25, 55, 56, 57, 58, 59, 26, 60, 61, 26, 62, 63, 64, 29, 30, 66, 67, 68, 31, 69, 33, 70, 34, 71, 72, 36, 73, 36, 37, 74, 75, 76, 77, 78, 80, 81, 82 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 19, below 39, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 14, bottom 15, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 13, bottom 17, below 40, parity any, type tetrahedral }, tetrahedral { center 13, above 12, top 22, bottom 16, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 27, bottom 20, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 13, top 24, bottom 21, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 2, top 24, bottom 25, below 64, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 2, top 33, bottom 5, below 70, parity counterclockwise, type tetrahedral }, tetrahedral { center 34, above 7, top 33, bottom 36, below 73, parity any, type tetrahedral }, tetrahedral { center 35, above 5, top 36, bottom 37, below 74, parity any, type tetrahedral }, tetrahedral { center 36, above 8, top 34, bottom 35, below 75, parity clockwise, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { -32453, 10, -4 }, { 40451, 10, -4 }, { 9029, 10, -4 }, { -69231, 10, -4 }, { 56604, 10, -4 }, { -89245, 10, -4 }, { 62134, 10, -4 }, { 84967, 10, -4 }, { -32493, 10, -4 }, { -17873, 10, -4 }, { -42743, 10, -4 }, { -13202, 10, -4 }, { 1593, 10, -4 }, { -45082, 10, -4 }, { -37254, 10, -4 }, { 11189, 10, -4 }, { -23166, 10, -4 }, { -38413, 10, -4 }, { -7794, 10, -4 }, { -45552, 10, -4 }, { 6357, 10, -4 }, { 2931, 10, -4 }, { -5596, 10, -3 }, { 25902, 10, -4 }, { 16756, 10, -4 }, { 279, 10, -2 }, { -56949, 10, -4 }, { 5465, 10, -4 }, { -55906, 10, -4 }, { -69393, 10, -4 }, { -77321, 10, -4 }, { 51023, 10, -4 }, { 6182, 10, -3 }, { 70014, 10, -4 }, { 63159, 10, -4 }, { 74793, 10, -4 }, { 67674, 10, -4 }, { 70274, 10, -4 }, { -17724, 10, -4 }, { -13499, 10, -4 }, { -36309, 10, -4 }, { -43969, 10, -4 }, { -37096, 10, -4 }, { 111, 10, -2 }, { -20088, 10, -4 }, { -23323, 10, -4 }, { -3093, 10, -3 }, { -4558, 10, -3 }, { -10648, 10, -4 }, { -7767, 10, -4 }, { -40359, 10, -4 }, { -55583, 10, -4 }, { 671, 10, -3 }, { 13023, 10, -4 }, { -4173, 10, -4 }, { 143, 10, -4 }, { -54141, 10, -4 }, { -63036, 10, -4 }, { -60971, 10, -4 }, { 31379, 10, -4 }, { 30755, 10, -4 }, { 16904, 10, -4 }, { 18672, 10, -4 }, { 27827, 10, -4 }, { -29883, 10, -4 }, { 4964, 10, -4 }, { -49208, 10, -4 }, { -52899, 10, -4 }, { -73475, 10, -4 }, { 47392, 10, -4 }, { 68635, 10, -4 }, { 57151, 10, -4 }, { 78563, 10, -4 }, { 5584, 10, -3 }, { 7934, 10, -3 }, { 59023, 10, -4 }, { 72864, 10, -4 }, { 74297, 10, -4 }, { 92318, 10, -4 }, { 63763, 10, -4 }, { 7766, 10, -3 }, { 75202, 10, -4 } }, y { { 31952, 10, -4 }, { -9481, 10, -4 }, { -4304, 10, -4 }, { -27907, 10, -4 }, { 5804, 10, -4 }, { -21597, 10, -4 }, { -19122, 10, -4 }, { 584, 10, -4 }, { 1848, 10, -3 }, { 12859, 10, -4 }, { 101, 10, -2 }, { 9943, 10, -4 }, { 4689, 10, -4 }, { -2024, 10, -4 }, { 6236, 10, -4 }, { 14187, 10, -4 }, { 457, 10, -4 }, { 17766, 10, -4 }, { 22287, 10, -4 }, { 4237, 10, -4 }, { 16641, 10, -4 }, { -9986, 10, -4 }, { 17915, 10, -4 }, { 9459, 10, -4 }, { -13852, 10, -4 }, { -5339, 10, -4 }, { -10657, 10, -4 }, { 5432, 10, -4 }, { -22681, 10, -4 }, { -8922, 10, -4 }, { -1992, 10, -3 }, { -7303, 10, -4 }, { -18011, 10, -4 }, { -15949, 10, -4 }, { 8351, 10, -4 }, { -1469, 10, -4 }, { 22916, 10, -4 }, { -2177, 10, -3 }, { 3413, 10, -4 }, { 19463, 10, -4 }, { -8616, 10, -4 }, { -846, 10, -4 }, { 15137, 10, -4 }, { 24005, 10, -4 }, { -1343, 10, -4 }, { -9336, 10, -4 }, { 18807, 10, -4 }, { 2592, 10, -3 }, { 2405, 10, -3 }, { 32083, 10, -4 }, { -2266, 10, -4 }, { 5873, 10, -4 }, { 7416, 10, -4 }, { 23799, 10, -4 }, { -11999, 10, -4 }, { -17034, 10, -4 }, { 27122, 10, -4 }, { 12014, 10, -4 }, { 20771, 10, -4 }, { 15304, 10, -4 }, { 1198, 10, -3 }, { -13011, 10, -4 }, { -24469, 10, -4 }, { -6905, 10, -4 }, { 31968, 10, -4 }, { 15423, 10, -4 }, { -30206, 10, -4 }, { -20433, 10, -4 }, { -1147, 10, -4 }, { -8368, 10, -4 }, { -17533, 10, -4 }, { -27928, 10, -4 }, { -22818, 10, -4 }, { 7218, 10, -4 }, { 654, 10, -4 }, { 29537, 10, -4 }, { 25576, 10, -4 }, { 2494, 10, -3 }, { -5429, 10, -4 }, { -25437, 10, -4 }, { -29558, 10, -4 }, { -12746, 10, -4 } }, z { { -1144, 10, -4 }, { 228, 10, -4 }, { 31141, 10, -4 }, { 4579, 10, -4 }, { 8503, 10, -4 }, { -4867, 10, -4 }, { -16405, 10, -4 }, { 3659, 10, -4 }, { -5807, 10, -4 }, { -5367, 10, -4 }, { 2457, 10, -4 }, { 9156, 10, -4 }, { 9925, 10, -4 }, { -7016, 10, -4 }, { 16315, 10, -4 }, { 2292, 10, -4 }, { 16102, 10, -4 }, { -20041, 10, -4 }, { -12246, 10, -4 }, { -21064, 10, -4 }, { -12077, 10, -4 }, { 5045, 10, -4 }, { 49, 10, -2 }, { 2317, 10, -4 }, { -262, 10, -4 }, { 5551, 10, -4 }, { -4119, 10, -4 }, { 24589, 10, -4 }, { 4394, 10, -4 }, { -8489, 10, -4 }, { -2973, 10, -4 }, { 9518, 10, -4 }, { 781, 10, -3 }, { -4967, 10, -4 }, { -3978, 10, -4 }, { -6123, 10, -4 }, { -38, 10, -2 }, { -27734, 10, -4 }, { -10945, 10, -4 }, { 14667, 10, -4 }, { -6906, 10, -4 }, { 21285, 10, -4 }, { 22754, 10, -4 }, { 7266, 10, -4 }, { 26467, 10, -4 }, { 11208, 10, -4 }, { -27943, 10, -4 }, { -21641, 10, -4 }, { -22665, 10, -4 }, { -7308, 10, -4 }, { -28211, 10, -4 }, { -25098, 10, -4 }, { -1798, 10, -3 }, { -17045, 10, -4 }, { -3057, 10, -4 }, { 12982, 10, -4 }, { 10559, 10, -4 }, { 10832, 10, -4 }, { -4399, 10, -4 }, { 9834, 10, -4 }, { -7201, 10, -4 }, { -11209, 10, -4 }, { 1732, 10, -4 }, { 16372, 10, -4 }, { 8222, 10, -4 }, { 29268, 10, -4 }, { 131, 10, -4 }, { 1465, 10, -3 }, { -14703, 10, -4 }, { 19811, 10, -4 }, { 16392, 10, -4 }, { 7627, 10, -4 }, { -4389, 10, -4 }, { -12072, 10, -4 }, { -15837, 10, -4 }, { -2632, 10, -4 }, { -13056, 10, -4 }, { 4686, 10, -4 }, { 1565, 10, -4 }, { -35725, 10, -4 }, { -25589, 10, -4 }, { -31417, 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 "00B69D4200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1293782, 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 { 76388, 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 11455895780124239083", "10076449 9 18202565106965289626", "10554248 39 15430032120327561538", "11007060 377 17603589633627369257", "12082328 90 18272932704666286205", "12166972 35 18131068251447756424", "12539745 222 17703793631448641179", "12633257 1 15841264957004750693", "1361 4 18337668620531442866", "13673619 4 18059851788231529697", "13782708 43 18272366443482983730", "13811026 1 18186800314184607432", "14068700 675 18334295383782718749", "14117953 113 18334848447264763311", "14767858 380 17094961030769786026", "14856354 85 16200425892746723725", "14931854 50 17168132439262193587", "14955137 171 14405181811200466512", "150020 25 18261103097923277157", "15064986 266 18412821366536293029", "15082195 135 17313396621579558998", "15142383 8 8358261445636979006", "15183329 4 14779267505863158702", "15352257 5 17775286066907679198", "15444296 7 18338234989800117134", "15461852 350 18113900455543048830", "16067689 302 18339363084071653172", "18335252 98 17917992785410568718", "18603816 31 17774715485525620431", "18681886 176 18261383494874012257", "20105231 36 16128661855918620572", "20511986 3 13984958354796514734", "21150785 3 17967810569889170370", "21267235 1 18408321116756026979", "21344244 246 17751083715646506397", "21756936 100 9439402424598962697", "21814621 53 17846207809599514040", "22149856 69 17632024065452891738", "23569917 315 18272374114838939550", "23569943 247 17768543685966788414", "23576562 1 15647626686829413255", "24771293 8 17821450175534779428", "24771750 20 18054509377650814480", "3004659 81 17895462727205781819", "3178227 256 15770058358316079450", "335507 130 18131627907477103534", "397638 26 10519985954500464142", "4461854 278 18201727301161003847", "44880568 143 18261112929167501164", "4625314 4 18411981326002801005", "484989 97 17024038236702651331", "5028188 123 18340497673108734092", "58083652 198 15123493792581855034", "6009941 240 17774727433686417273", "6058803 2 16591936522984763465", "9831232 110 18129105520466278758", "9896288 288 17632025126879422241", "999808 66 17846498136756918423" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73507, 10, -2 }, { 2437, 10, -2 }, { 273, 10, -2 }, { 193, 10, -2 }, { 1341, 10, -2 }, { 9, 10, -2 }, { -1, 10, -1 }, { 1493, 10, -2 }, { 781, 10, -2 }, { -22, 10, -1 }, { 8, 10, -1 }, { 83, 10, -2 }, { 19, 10, -2 }, { 129, 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 { 1579631, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 402, 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 { 2, 45, 72, 375, 253, 159, 44, 168, 57, 224, 282, 230, 124, 29, 297, 371, 130, 281, 27, 117, 322, 216, 164, 81, 149, 62, 370, 361, 354, 211, 277, 23, 308, 283, 109, 139, 98, 348, 261, 231, 47, 268, 305, 66, 220, 222, 247, 369, 129, 179, 374, 116, 76, 186, 140, 299, 135, 24, 278, 293, 347, 295, 97, 249, 184, 1, 317, 18, 290, 379, 279, 101, 306, 17, 176, 65, 226, 111, 203, 153, 275, 294, 92, 339, 358, 332, 188, 380, 144, 55, 244, 368, 215, 128, 331, 260, 148, 20, 151, 80, 269, 301, 221, 335, 284, 204, 207, 162, 158, 267, 163, 199, 382, 383, 28, 191, 172, 255, 265, 320, 272, 155, 152, 304, 285, 245, 359, 19, 68, 132, 258, 94, 218, 366, 205, 173, 234, 93, 26, 206, 99, 133, 289, 378, 364, 243, 49, 147, 75, 353, 60, 208, 104, 69, 360, 48, 79, 123, 225, 175, 77, 377, 384, 58, 10, 183, 125, 213, 367, 251, 336, 212, 236, 314, 33, 372, 35, 63, 273, 342, 271, 14, 232, 7, 309, 194, 25, 365, 351, 228, 11, 167, 16, 346, 280, 34, 141, 182, 190, 180, 381, 154, 142, 87, 73, 157, 326, 146, 340, 217, 288, 323, 257, 41, 209, 113, 84, 71, 21, 349, 32, 174, 160, 37, 83, 82, 286, 344, 319, 240, 166, 185, 31, 89, 43, 88, 241, 59, 119, 181, 121, 287, 9, 318, 229, 338, 202, 334, 266, 127, 137, 296, 197, 193, 328, 276, 250, 52, 138, 345, 150, 30, 238, 307, 337, 356, 42, 201, 105, 252, 373, 74, 311, 4, 233, 115, 145, 131, 329, 321, 355, 106, 200, 86, 196, 270, 91, 90, 156, 327, 262, 195, 300, 325, 242, 46, 56, 13, 310, 103, 170, 274, 246, 223, 363, 298, 165, 50, 85, 259, 51, 134, 114, 107, 333, 227, 341, 61, 214, 189, 263, 313, 350, 12, 5, 312, 264, 254, 291, 136, 385, 192, 362, 78, 316, 315, 303, 15, 302, 54, 120, 330, 39, 118, 210, 112, 70, 102, 178, 67, 177, 248, 36, 198, 143, 100, 357, 343, 376, 3, 110, 38, 324, 108, 219, 95, 292, 64, 22, 235, 8, 96, 171, 53, 237, 126, 239, 40, 352, 386, 6, 169, 122, 256, 161, 187 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "26", "1 -0.68", "13 0.06", "14 0.14", "2 -0.56", "26 0.28", "27 -0.28", "28 0.45", "29 0.42", "3 -0.57", "30 -0.14", "31 0.71", "32 0.56", "34 0.28", "35 0.28", "36 0.28", "38 0.28", "4 -0.43", "5 -0.56", "6 -0.57", "65 0.4", "66 0.06", "69 0.15", "7 -0.56", "79 0.4", "8 -0.68", "9 0.28" } }, { 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 { 88, 10, -1 } }, { 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 { "15", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 8 donor", "5 4 27 29 30 31 rings", "5 9 11 14 18 20 rings", "6 10 12 13 16 19 21 rings", "6 13 16 22 24 25 26 rings", "6 5 32 33 34 35 36 rings", "6 9 10 11 12 15 17 rings" } } }, count { heavy-atom 38, atom-chiral 12, atom-chiral-def 8, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }