PC-Compounds ::= { { id { id cid 10069970 }, 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 }, element { s, f, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 9, 19, 14, 6, 16, 13, 17, 9, 20, 7, 8, 9, 11, 30, 31, 10, 12, 13, 32, 33, 34, 35, 14, 36, 15, 15, 37, 38, 39, 40, 18, 41, 42, 22, 24, 20, 43, 44, 22, 23, 26, 45, 25, 27, 25, 46, 47, 28, 48, 29, 49, 29, 50, 51 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 9, 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 }, conformers { { x { { 3744, 10, -3 }, { 28169, 10, -4 }, { 34932, 10, -4 }, { -8128, 10, -4 }, { 32695, 10, -4 }, { 37657, 10, -4 }, { 52885, 10, -4 }, { 28008, 10, -4 }, { 35617, 10, -4 }, { 1429, 10, -3 }, { 63087, 10, -4 }, { 32698, 10, -4 }, { 5348, 10, -4 }, { 23669, 10, -4 }, { 9948, 10, -4 }, { 36665, 10, -4 }, { -12155, 10, -4 }, { -27033, 10, -4 }, { 33862, 10, -4 }, { 31634, 10, -4 }, { -48616, 10, -4 }, { -34601, 10, -4 }, { -55049, 10, -4 }, { -33359, 10, -4 }, { -47275, 10, -4 }, { -56389, 10, -4 }, { -69065, 10, -4 }, { -70305, 10, -4 }, { -76629, 10, -4 }, { 55018, 10, -4 }, { 55483, 10, -4 }, { 11172, 10, -4 }, { 62817, 10, -4 }, { 61319, 10, -4 }, { 73203, 10, -4 }, { 43233, 10, -4 }, { 2954, 10, -4 }, { 31295, 10, -4 }, { 47132, 10, -4 }, { 32664, 10, -4 }, { -883, 10, -3 }, { -8043, 10, -4 }, { 33567, 10, -4 }, { 29178, 10, -4 }, { -29567, 10, -4 }, { -27582, 10, -4 }, { -52007, 10, -4 }, { -5166, 10, -3 }, { -74222, 10, -4 }, { -762, 10, -2 }, { -87462, 10, -4 } }, y { { -17131, 10, -4 }, { 396, 10, -2 }, { -3336, 10, -4 }, { 13176, 10, -4 }, { -26359, 10, -4 }, { -2138, 10, -4 }, { 1903, 10, -4 }, { 7867, 10, -4 }, { -16174, 10, -4 }, { 581, 10, -3 }, { -8437, 10, -4 }, { 19283, 10, -4 }, { 15181, 10, -4 }, { 28643, 10, -4 }, { 26584, 10, -4 }, { 9112, 10, -4 }, { 1326, 10, -4 }, { 1023, 10, -4 }, { -33832, 10, -4 }, { -36886, 10, -4 }, { -53, 10, -2 }, { -4934, 10, -4 }, { 463, 10, -4 }, { 6689, 10, -4 }, { 6419, 10, -4 }, { -11253, 10, -4 }, { 96, 10, -4 }, { -11528, 10, -4 }, { -5866, 10, -4 }, { 11374, 10, -4 }, { 375, 10, -3 }, { -3219, 10, -4 }, { -17548, 10, -4 }, { -11149, 10, -4 }, { -431, 10, -3 }, { 21407, 10, -4 }, { 33899, 10, -4 }, { 8454, 10, -4 }, { 107, 10, -2 }, { 17947, 10, -4 }, { -7598, 10, -4 }, { 102, 10, -3 }, { -40401, 10, -4 }, { -46728, 10, -4 }, { -9317, 10, -4 }, { 11384, 10, -4 }, { 10916, 10, -4 }, { -15741, 10, -4 }, { 4462, 10, -4 }, { -16166, 10, -4 }, { -6083, 10, -4 } }, z { { 17967, 10, -4 }, { 18035, 10, -4 }, { -19376, 10, -4 }, { 2392, 10, -4 }, { -571, 10, -3 }, { -5166, 10, -4 }, { -4346, 10, -4 }, { 236, 10, -4 }, { 1308, 10, -4 }, { -1217, 10, -4 }, { -9115, 10, -4 }, { 6737, 10, -4 }, { 3838, 10, -4 }, { 11782, 10, -4 }, { 10328, 10, -4 }, { -25774, 10, -4 }, { -4364, 10, -4 }, { -5388, 10, -4 }, { 16433, 10, -4 }, { 3169, 10, -4 }, { 3889, 10, -4 }, { 4706, 10, -4 }, { -7322, 10, -4 }, { -16413, 10, -4 }, { -17387, 10, -4 }, { 13958, 10, -4 }, { -8138, 10, -4 }, { 12983, 10, -4 }, { 1956, 10, -4 }, { -9416, 10, -4 }, { 6174, 10, -4 }, { -6348, 10, -4 }, { -3074, 10, -4 }, { -19565, 10, -4 }, { -8376, 10, -4 }, { 8143, 10, -4 }, { 14271, 10, -4 }, { -35309, 10, -4 }, { -28542, 10, -4 }, { -20764, 10, -4 }, { 111, 10, -3 }, { -14545, 10, -4 }, { 25008, 10, -4 }, { -59, 10, -3 }, { 13309, 10, -4 }, { -24331, 10, -4 }, { -26092, 10, -4 }, { 22669, 10, -4 }, { -16666, 10, -4 }, { 20838, 10, -4 }, { 1202, 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 "0099A7D200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 995631, 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 { 40631, 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 { "10673678 19 17532953785929517572", "11135609 127 17677618725149916772", "12236239 1 16845576457069226693", "12553582 1 18201710722470098462", "12616971 3 17561078138259136269", "12730499 353 18334857255329557280", "13533116 47 18411418419299304499", "13617811 41 16588021334377753719", "13782708 43 18333726919486798031", "13955234 65 18270108127792668776", "14910302 57 17676478437640299023", "15183329 4 17822010883219015105", "15352257 5 18186523224586251547", "15439362 3 18051413169886627140", "15537594 2 18343298167183312767", "15799311 1 18187945962340592435", "17134984 74 17894916213438717978", "17492 89 18050568439707348742", "17844677 252 18272090513578480253", "17909252 39 18335135367104470945", "18608769 82 18041283270073947123", "19319366 153 18335421279489682630", "20369508 70 18341887489849313692", "21033650 10 16009590140766966645", "21315759 148 18260830453832188113", "21421861 104 18201990054179221560", "21623969 137 18408324376003754175", "21703447 108 18273207612448754136", "22033318 11 17701847435279403025", "2303208 19 18260550056886681841", "23559900 14 17894627046612721893", "23569914 152 17400319428173249479", "239999 70 18131072675348051124", "25222932 49 18341328997803434126", "3004659 81 18040997293807953714", "3178227 256 18411132580873509936", "345986 75 17846777360780174953", "34797466 226 16805327704125719271", "394071 54 17917984010095953896", "404807 78 17605008064094755522", "4073 2 18194400215870481275", "437795 51 18408888472929214658", "439807 62 17822291249894138771", "4435113 14 17896056407366266771", "46194498 28 17603587439194272580", "70251023 43 18058743386390631358", "8863177 126 18336267954813495715", "9831232 110 18113619028227962855", "9841814 1 18201995521693629760", "9962374 69 17846489374743728693" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57666, 10, -2 }, { 1816, 10, -2 }, { 333, 10, -2 }, { 181, 10, -2 }, { 3102, 10, -2 }, { 84, 10, -2 }, { -32, 10, -2 }, { 722, 10, -2 }, { -148, 10, -2 }, { -611, 10, -2 }, { 215, 10, -2 }, { -101, 10, -2 }, { -59, 10, -2 }, { 133, 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 { 1254276, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3213, 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 { 3, 838, 28, 212, 549, 354, 327, 691, 503, 491, 383, 46, 789, 447, 189, 707, 35, 220, 633, 174, 301, 76, 771, 328, 834, 238, 644, 899, 224, 724, 280, 411, 745, 302, 66, 443, 831, 77, 801, 60, 459, 645, 478, 306, 304, 37, 364, 13, 359, 429, 782, 350, 141, 59, 63, 712, 227, 201, 98, 837, 561, 19, 836, 559, 840, 111, 637, 243, 303, 497, 413, 57, 759, 399, 594, 828, 414, 498, 367, 129, 48, 341, 274, 721, 315, 508, 178, 187, 321, 647, 108, 162, 615, 442, 62, 466, 54, 128, 677, 554, 101, 456, 680, 342, 7, 619, 728, 157, 348, 4, 138, 629, 486, 21, 181, 576, 422, 120, 493, 550, 795, 81, 34, 268, 856, 609, 415, 180, 720, 154, 24, 32, 56, 179, 12, 470, 326, 161, 754, 825, 756, 49, 835, 53, 188, 873, 261, 340, 222, 216, 22, 316, 166, 9, 127, 824, 29, 241, 659, 818, 50, 510, 106, 353, 595, 25, 33, 289, 732, 67, 697, 788, 96, 895, 821, 772, 18, 284, 494, 264, 295, 526, 577, 669, 226, 362, 142, 105, 124, 802, 159, 397, 487, 52, 75, 121, 425, 813, 877, 95, 604, 182, 351, 191, 319, 798, 213, 465, 207, 172, 903, 145, 235, 416, 164, 430, 234, 424, 115, 17, 307, 40, 628, 638, 92, 208, 472, 61, 823, 692, 14, 5, 569, 661, 225, 45, 329, 570, 314, 217, 200, 444, 355, 767, 51, 878, 1, 91, 247, 11, 155, 168, 290, 336, 78, 468, 93, 421, 2, 730, 451, 769, 252, 8, 690, 843, 94, 854, 41, 88, 184, 69, 194, 778, 89, 119, 667, 393, 324, 892, 530, 608, 87, 558, 107, 726, 10, 296, 130, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 -0.15", "12 -0.15", "13 0.08", "14 0.19", "15 -0.15", "16 0.28", "17 0.42", "18 -0.14", "19 -0.11", "2 -0.19", "20 0.08", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "32 0.15", "36 0.15", "37 0.15", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 0.6", "8 -0.14", "9 0.2" } }, { 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 { 7, 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 { "8", "1 11 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 9 19 20 rings", "6 18 21 22 23 24 25 rings", "6 21 23 26 27 28 29 rings", "6 8 10 12 13 14 15 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }