PC-Compounds ::= { { id { id cid 439155 }, 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 }, element { s, o, o, o, o, o, n, n, n, n, n, n, 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, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 22, 24, 24, 25 }, aid2 { 17, 21, 15, 16, 13, 33, 14, 34, 26, 46, 26, 16, 18, 19, 19, 20, 18, 25, 23, 25, 23, 42, 43, 24, 44, 45, 14, 15, 27, 16, 28, 17, 29, 30, 31, 32, 20, 35, 23, 22, 36, 37, 24, 38, 39, 26, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, 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 } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 15, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 16, bottom 13, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 13, bottom 17, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 7, bottom 14, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 12, top 22, bottom 26, below 40, 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 }, conformers { { x { { 30331, 10, -4 }, { 24, 10, -4 }, { -7451, 10, -4 }, { -19996, 10, -4 }, { 34564, 10, -4 }, { 5272, 10, -3 }, { -15286, 10, -4 }, { -13505, 10, -4 }, { -37154, 10, -4 }, { -4685, 10, -3 }, { -35587, 10, -4 }, { 30851, 10, -4 }, { 564, 10, -4 }, { -8387, 10, -4 }, { 8512, 10, -4 }, { -11713, 10, -4 }, { 21414, 10, -4 }, { -26796, 10, -4 }, { -7628, 10, -4 }, { -25495, 10, -4 }, { 44539, 10, -4 }, { 40657, 10, -4 }, { -36053, 10, -4 }, { 33117, 10, -4 }, { -46731, 10, -4 }, { 41343, 10, -4 }, { 6751, 10, -4 }, { -2828, 10, -4 }, { 10579, 10, -4 }, { -19993, 10, -4 }, { 18928, 10, -4 }, { 27826, 10, -4 }, { -12195, 10, -4 }, { -25244, 10, -4 }, { 2103, 10, -4 }, { 49942, 10, -4 }, { 5137, 10, -3 }, { 35087, 10, -4 }, { 50061, 10, -4 }, { 23439, 10, -4 }, { -55532, 10, -4 }, { -43384, 10, -4 }, { -2754, 10, -3 }, { 25417, 10, -4 }, { 25152, 10, -4 }, { 39899, 10, -4 } }, y { { -13063, 10, -4 }, { -17082, 10, -4 }, { -45613, 10, -4 }, { -30615, 10, -4 }, { 26341, 10, -4 }, { 26636, 10, -4 }, { -3036, 10, -4 }, { 17621, 10, -4 }, { -1451, 10, -4 }, { 20742, 10, -4 }, { 38178, 10, -4 }, { 21423, 10, -4 }, { -35941, 10, -4 }, { -25299, 10, -4 }, { -28022, 10, -4 }, { -16858, 10, -4 }, { -22212, 10, -4 }, { 3457, 10, -4 }, { 5901, 10, -4 }, { 16235, 10, -4 }, { -7794, 10, -4 }, { 88, 10, -3 }, { 25025, 10, -4 }, { 13828, 10, -4 }, { 7959, 10, -4 }, { 2276, 10, -3 }, { -41236, 10, -4 }, { -19661, 10, -4 }, { -3418, 10, -3 }, { -2116, 10, -3 }, { -15375, 10, -4 }, { -30207, 10, -4 }, { -50705, 10, -4 }, { -35089, 10, -4 }, { 3368, 10, -4 }, { -16682, 10, -4 }, { -2328, 10, -4 }, { -497, 10, -3 }, { 3499, 10, -4 }, { 11676, 10, -4 }, { 4871, 10, -4 }, { 44377, 10, -4 }, { 41398, 10, -4 }, { 15774, 10, -4 }, { 29625, 10, -4 }, { 32198, 10, -4 } }, z { { 13432, 10, -4 }, { 10386, 10, -4 }, { 265, 10, -3 }, { -16224, 10, -4 }, { 15238, 10, -4 }, { 167, 10, -3 }, { -1074, 10, -4 }, { -9315, 10, -4 }, { 9392, 10, -4 }, { 6383, 10, -4 }, { -5527, 10, -4 }, { -17426, 10, -4 }, { -4132, 10, -4 }, { -10171, 10, -4 }, { 6204, 10, -4 }, { 2037, 10, -4 }, { 59, 10, -3 }, { 242, 10, -3 }, { -8105, 10, -4 }, { -2785, 10, -4 }, { 3572, 10, -4 }, { -8438, 10, -4 }, { -591, 10, -4 }, { -5088, 10, -4 }, { 10874, 10, -4 }, { 4027, 10, -4 }, { -11433, 10, -4 }, { -17735, 10, -4 }, { 15043, 10, -4 }, { 7796, 10, -4 }, { -7551, 10, -4 }, { -3252, 10, -4 }, { -4141, 10, -4 }, { -9375, 10, -4 }, { -12076, 10, -4 }, { 137, 10, -4 }, { 10154, 10, -4 }, { -15841, 10, -4 }, { -13512, 10, -4 }, { -463, 10, -4 }, { 16414, 10, -4 }, { -3801, 10, -4 }, { -10733, 10, -4 }, { -23945, 10, -4 }, { -15375, 10, -4 }, { 21022, 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 "0006B37300000057" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 542067, 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 { 971, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10871710 139 18122907787372252094", "10937287 8 18410290307088652214", "12173636 292 18411133683867448678", "12403259 118 18191574264454328435", "12553582 1 17471586893566153252", "12633257 1 18339068329514583086", "12788726 201 17469618754920396884", "12925494 130 18048597028244044841", "12978246 48 18338515231789267584", "13140716 1 18335417937471817498", "13583140 156 17242438422424957899", "138480 1 17617377282064908358", "14178342 30 18120929766565793148", "14251764 75 18339936994861228920", "1454969 45 18413108381999612187", "14790565 3 18412547591749842777", "14955137 171 18048313341374656810", "15082195 135 17979047433355887237", "151778 21 18338515244710904248", "20567600 299 17907847414805130188", "21860390 5 17765147267970799743", "21864079 5 18408317809278067218", "23227448 37 18412544344585937326", "23558518 356 18189334748627209794", "23559900 14 17470733204708698227", "3298306 158 18339925887821957085", "474 4 18194962946269003779", "5048184 11 18410291449814099848", "508706 21 18197497544542219132", "5252454 2 18335700576864875636", "7808743 9 18265616670660374808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47968, 10, -2 }, { 962, 10, -2 }, { 522, 10, -2 }, { 125, 10, -2 }, { 131, 10, -2 }, { 244, 10, -2 }, { 7, 10, -2 }, { -1031, 10, -2 }, { -193, 10, -2 }, { 29, 10, -2 }, { 61, 10, -2 }, { 32, 10, -2 }, { -1, 10, -2 }, { -42, 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 { 1003428, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2744, 10, -1 } } } } }, 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 { 87, 144, 254, 265, 136, 17, 105, 330, 227, 371, 604, 525, 540, 250, 154, 471, 113, 457, 419, 65, 289, 466, 157, 109, 58, 238, 446, 96, 127, 188, 394, 27, 519, 324, 120, 103, 48, 467, 305, 190, 325, 21, 43, 316, 449, 385, 267, 447, 39, 44, 214, 313, 602, 529, 351, 8, 55, 486, 263, 34, 66, 335, 326, 605, 248, 112, 13, 379, 443, 134, 574, 62, 139, 246, 29, 20, 42, 308, 195, 121, 72, 417, 61, 455, 73, 182, 303, 179, 163, 514, 569, 81, 110, 203, 140, 421, 580, 3, 561, 177, 547, 336, 362, 323, 207, 24, 333, 600, 94, 15, 376, 464, 243, 117, 413, 171, 452, 192, 57, 169, 582, 35, 2, 200, 381, 501, 162, 310, 407, 327, 218, 592, 597, 1, 428, 315, 251, 233, 495, 276, 368, 249, 240, 523, 426, 149, 352, 317, 266, 342, 131, 278, 424, 437, 129, 256, 420, 185, 444, 232, 388, 546, 92, 285, 38, 480, 281, 508, 97, 311, 539, 45, 375, 10, 304, 481, 387, 59, 111, 18, 292, 128, 202, 9, 37, 23, 150, 22, 12, 613, 4, 19, 145, 247 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.46", "10 -0.62", "11 -0.9", "12 -0.99", "13 0.28", "14 0.28", "15 0.28", "16 0.54", "17 0.23", "18 0.11", "19 0.04", "2 -0.56", "20 0.23", "21 0.23", "23 0.41", "24 0.33", "25 0.47", "26 0.66", "3 -0.68", "33 0.4", "34 0.4", "35 0.15", "4 -0.68", "41 0.15", "42 0.4", "43 0.4", "44 0.36", "45 0.36", "46 0.5", "5 -0.65", "6 -0.57", "7 0.05", "8 -0.57", "9 -0.57" } }, { 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 { 8, 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 { "19", "1 11 cation", "1 11 donor", "1 12 cation", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "3 5 6 26 anion", "3 7 8 19 cation", "3 7 9 18 cation", "3 9 10 25 cation", "4 1 17 21 22 hydrophobe", "5 2 13 14 15 16 rings", "5 7 8 18 19 20 rings", "6 9 10 18 20 23 25 rings" } } }, count { heavy-atom 26, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }