PC-Compounds ::= { { id { id cid 18127589 }, 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 }, element { cl, s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 12, 17, 8, 11, 9, 9, 12, 29, 12, 13, 14, 24, 9, 10, 25, 26, 27, 28, 15, 16, 14, 17, 20, 18, 30, 19, 31, 32, 21, 21, 33, 22, 34, 35, 23, 36, 24, 37, 38 }, order { single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, below 25, 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 }, conformers { { x { { 43901, 10, -4 }, { -17194, 10, -4 }, { 31094, 10, -4 }, { 4028, 10, -4 }, { 1783, 10, -4 }, { -20337, 10, -4 }, { -55092, 10, -4 }, { 22941, 10, -4 }, { 848, 10, -3 }, { 24276, 10, -4 }, { 41022, 10, -4 }, { -1159, 10, -3 }, { -32402, 10, -4 }, { -43909, 10, -4 }, { 37786, 10, -4 }, { 54354, 10, -4 }, { -32645, 10, -4 }, { 47882, 10, -4 }, { 64451, 10, -4 }, { -43141, 10, -4 }, { 61215, 10, -4 }, { -54589, 10, -4 }, { -6629, 10, -3 }, { -66021, 10, -4 }, { 26258, 10, -4 }, { 18078, 10, -4 }, { 34699, 10, -4 }, { 21208, 10, -4 }, { 6745, 10, -4 }, { 27386, 10, -4 }, { 56931, 10, -4 }, { -40741, 10, -4 }, { 74831, 10, -4 }, { -34046, 10, -4 }, { 69188, 10, -4 }, { -54398, 10, -4 }, { -75332, 10, -4 }, { -74884, 10, -4 } }, y { { -34707, 10, -4 }, { -216, 10, -4 }, { 12871, 10, -4 }, { 12986, 10, -4 }, { 8176, 10, -4 }, { 3472, 10, -4 }, { -6992, 10, -4 }, { 16011, 10, -4 }, { 12188, 10, -4 }, { 30832, 10, -4 }, { 3612, 10, -4 }, { 42, 10, -2 }, { -894, 10, -4 }, { -2673, 10, -4 }, { -9324, 10, -4 }, { 7131, 10, -4 }, { -3412, 10, -4 }, { -1874, 10, -3 }, { -2284, 10, -4 }, { -2, 10, -3 }, { -1522, 10, -3 }, { -192, 10, -3 }, { -6353, 10, -4 }, { -8724, 10, -4 }, { 10492, 10, -4 }, { 33654, 10, -4 }, { 33391, 10, -4 }, { 36932, 10, -4 }, { 8067, 10, -4 }, { -12101, 10, -4 }, { 17195, 10, -4 }, { -6859, 10, -4 }, { 458, 10, -4 }, { 344, 10, -3 }, { -22453, 10, -4 }, { 48, 10, -4 }, { -7904, 10, -4 }, { -12194, 10, -4 } }, z { { 4852, 10, -4 }, { 27763, 10, -4 }, { -8223, 10, -4 }, { -1154, 10, -3 }, { 1138, 10, -3 }, { 2371, 10, -4 }, { 5352, 10, -4 }, { 2956, 10, -4 }, { -129, 10, -4 }, { 6134, 10, -4 }, { -626, 10, -3 }, { 12156, 10, -4 }, { 7484, 10, -4 }, { -895, 10, -4 }, { -2164, 10, -4 }, { -8365, 10, -4 }, { 21042, 10, -4 }, { -176, 10, -4 }, { -6375, 10, -4 }, { -14473, 10, -4 }, { -2281, 10, -4 }, { -22131, 10, -4 }, { -16064, 10, -4 }, { -2415, 10, -4 }, { 11862, 10, -4 }, { 14701, 10, -4 }, { 8305, 10, -4 }, { -2437, 10, -4 }, { 20252, 10, -4 }, { -618, 10, -4 }, { -1155, 10, -3 }, { 27328, 10, -4 }, { -8014, 10, -4 }, { -19275, 10, -4 }, { -774, 10, -4 }, { -32809, 10, -4 }, { -21837, 10, -4 }, { 2796, 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 "01149AE500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 603436, 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 { 35528, 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 { "10429389 16 17459466637406496854", "10447042 23 18410014317376080878", "105312 117 15719111366362810163", "10591671 39 14996286933827081875", "106641 1 16558745733491840664", "10753850 27 17632574972597199635", "10835480 77 17386295397568008668", "12166972 35 17846495954301732432", "12236239 1 17632583763825880281", "12596602 18 17060339600645918866", "12616971 3 17632588183932757905", "13533116 47 17988639739825458888", "13668630 136 18343024397488505887", "14251752 14 15936404537956011872", "14347332 77 18272367542984289513", "14931854 50 17604439479634851858", "15119646 104 18342181020720323867", "15183329 4 17313380097922447113", "15188451 53 16917347021824964172", "17134984 74 18410289250638168842", "17349148 13 17561089115530581501", "17857418 61 17917713508676177453", "18222031 100 17917718989587554420", "18681886 176 15410062918808777072", "19315092 285 17916858003464237034", "20028762 73 17203611488762000878", "20567600 247 18342170094408074831", "20621476 91 15267054852957355311", "20645477 70 18261116287725599480", "21285901 2 17676204641885675014", "2132832 1 17561089119826251177", "21728266 224 17131836439094554201", "21792934 111 14549022092222758243", "22061861 79 18259984881428103263", "2215653 11 17967814954918800234", "22393880 68 17822008765404928635", "23559900 14 17822295733428694676", "23569914 152 17467881122953837503", "3004659 81 17346601914944424365", "312425 54 14261086362995133023", "314194 84 18412553089534776706", "3472631 163 14490481901988144974", "34797466 226 17095531733302765661", "351380 3 17775286062248390006", "3729539 64 18335698313243258347", "3882209 13 16957010624525575650", "4015057 19 18335710476215971161", "4098825 35 18335983082944759277", "439807 62 17915734483217371471", "46194498 28 17024898049841091008", "5104073 3 15194721380744526819", "5283384 97 18411418371896992982", "559249 180 17275108323843940009", "59682541 52 18335129895669277551", "6443934 186 15338539652892690482", "8988823 20 18343017822553003992", "96874 4 17775277253334270103" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47295, 10, -2 }, { 1844, 10, -2 }, { 23, 10, -1 }, { 192, 10, -2 }, { 546, 10, -2 }, { 41, 10, -2 }, { 73, 10, -2 }, { 96, 10, -1 }, { -807, 10, -2 }, { -487, 10, -2 }, { 38, 10, -2 }, { 32, 10, -1 }, { 0, 10, 0 }, { -101, 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 { 998294, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2679, 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, 233, 224, 131, 275, 150, 195, 16, 254, 53, 226, 237, 143, 219, 179, 240, 207, 248, 78, 277, 194, 249, 238, 55, 264, 112, 50, 244, 243, 273, 118, 279, 234, 114, 77, 6, 137, 3, 256, 241, 21, 235, 167, 104, 257, 113, 169, 65, 280, 189, 274, 158, 251, 95, 44, 206, 250, 265, 61, 108, 46, 218, 105, 170, 181, 182, 76, 210, 73, 266, 27, 186, 231, 188, 98, 130, 153, 283, 252, 176, 263, 190, 90, 47, 260, 220, 56, 272, 267, 123, 28, 161, 140, 196, 70, 261, 100, 83, 59, 255, 208, 229, 166, 230, 172, 200, 258, 228, 29, 221, 42, 18, 51, 111, 151, 10, 125, 12, 245, 225, 163, 270, 262, 155, 68, 278, 154, 227, 4, 13, 205, 62, 134, 253, 246, 239, 26, 45, 85, 146, 213, 115, 43, 139, 276, 223, 127, 203, 72, 107, 7, 242, 58, 180, 82, 192, 173, 174, 96, 11, 236, 128, 39, 121, 57, 160, 122, 197, 216, 87, 99, 17, 32, 109, 202, 141, 91, 157, 36, 106, 268, 191, 117, 132, 193, 24, 9, 187, 149, 63, 120, 199, 25, 211, 148, 23, 89, 156, 119, 69, 201, 71, 129, 22, 165, 20, 94, 74, 162, 204, 30, 209, 14, 15, 101, 86, 232, 8, 54, 79, 92, 171, 40, 175, 145, 64, 222, 31, 33, 19, 102, 259, 116, 184, 52, 168, 37, 38, 103, 66, 133, 177, 41, 147, 214, 271, 247, 48, 183, 5, 185, 35, 88, 212, 269, 144, 178, 138, 281, 60, 135, 198, 217, 142, 152, 2, 34, 49, 84, 67, 159, 110, 75, 80, 136, 164, 215, 93, 124, 97, 282, 81, 126 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "11 0.08", "12 0.44", "13 0.17", "14 0.36", "15 -0.15", "16 -0.15", "17 -0.11", "18 0.18", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "29 0.37", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.49", "6 -0.57", "7 -0.62", "8 0.34", "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 { 6, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 acceptor", "5 2 6 12 13 17 rings", "6 11 15 16 18 19 21 rings", "6 7 14 20 22 23 24 rings" } } }, count { heavy-atom 24, 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 3 } } }