PC-Compounds ::= { { id { id cid 24982642 }, 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 }, element { cl, cl, cl, s, o, o, o, o, n, n, n, 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, 2, 3, 4, 4, 4, 4, 5, 5, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 25, 25, 25, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 24, 27, 31, 6, 7, 9, 16, 14, 15, 26, 12, 13, 19, 23, 43, 20, 26, 47, 14, 32, 33, 15, 34, 35, 36, 37, 38, 39, 17, 18, 20, 40, 22, 42, 21, 25, 41, 24, 27, 28, 24, 46, 26, 44, 45, 48, 49, 50, 29, 30, 51, 31, 52, 31, 53 }, order { single, single, single, double, double, single, single, 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, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 10, top 21, bottom 25, below 41, 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, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 9779, 10, -4 }, { -56934, 10, -4 }, { -66991, 10, -4 }, { 47044, 10, -4 }, { 43799, 10, -4 }, { 60193, 10, -4 }, { 40153, 10, -4 }, { -153, 10, -3 }, { 4742, 10, -3 }, { -28279, 10, -4 }, { 527, 10, -4 }, { 34203, 10, -4 }, { 55226, 10, -4 }, { 36534, 10, -4 }, { 5667, 10, -3 }, { 36464, 10, -4 }, { 22666, 10, -4 }, { 41907, 10, -4 }, { -42683, 10, -4 }, { 14311, 10, -4 }, { -48902, 10, -4 }, { 33552, 10, -4 }, { -21371, 10, -4 }, { 19755, 10, -4 }, { -49046, 10, -4 }, { -6421, 10, -4 }, { -55494, 10, -4 }, { -47899, 10, -4 }, { -61084, 10, -4 }, { -5349, 10, -3 }, { -60082, 10, -4 }, { 2821, 10, -3 }, { 28821, 10, -4 }, { 65175, 10, -4 }, { 4993, 10, -3 }, { 42022, 10, -4 }, { 26947, 10, -4 }, { 61868, 10, -4 }, { 62469, 10, -4 }, { 1909, 10, -3 }, { -44519, 10, -4 }, { 52618, 10, -4 }, { -24863, 10, -4 }, { -24517, 10, -4 }, { -23137, 10, -4 }, { 37952, 10, -4 }, { -504, 10, -3 }, { -47123, 10, -4 }, { -59916, 10, -4 }, { -45161, 10, -4 }, { -42763, 10, -4 }, { -66232, 10, -4 }, { -52621, 10, -4 } }, y { { 30778, 10, -4 }, { 20307, 10, -4 }, { -31224, 10, -4 }, { 2732, 10, -4 }, { -35747, 10, -4 }, { 8653, 10, -4 }, { 2484, 10, -4 }, { 5273, 10, -4 }, { -13129, 10, -4 }, { 7673, 10, -4 }, { 16923, 10, -4 }, { -19992, 10, -4 }, { -14767, 10, -4 }, { -34633, 10, -4 }, { -29629, 10, -4 }, { 1058, 10, -3 }, { 10741, 10, -4 }, { 1662, 10, -3 }, { 9574, 10, -4 }, { 16942, 10, -4 }, { -443, 10, -4 }, { 22821, 10, -4 }, { 13594, 10, -4 }, { 22982, 10, -4 }, { 8886, 10, -4 }, { 11314, 10, -4 }, { 3608, 10, -4 }, { -14011, 10, -4 }, { -5909, 10, -4 }, { -23527, 10, -4 }, { -19477, 10, -4 }, { -15491, 10, -4 }, { -19319, 10, -4 }, { -10341, 10, -4 }, { -9965, 10, -4 }, { -39818, 10, -4 }, { -39746, 10, -4 }, { -31063, 10, -4 }, { -3474, 10, -3 }, { 5884, 10, -4 }, { 19884, 10, -4 }, { 16595, 10, -4 }, { 12091, 10, -4 }, { 8994, 10, -4 }, { 24404, 10, -4 }, { 27476, 10, -4 }, { 21606, 10, -4 }, { -662, 10, -4 }, { 10162, 10, -4 }, { 16834, 10, -4 }, { -17419, 10, -4 }, { -2767, 10, -4 }, { -34066, 10, -4 } }, z { { -29377, 10, -4 }, { -9517, 10, -4 }, { -21341, 10, -4 }, { 12712, 10, -4 }, { -10386, 10, -4 }, { 1147, 10, -3 }, { 25438, 10, -4 }, { 16378, 10, -4 }, { 6278, 10, -4 }, { 16826, 10, -4 }, { -3947, 10, -4 }, { 5323, 10, -4 }, { -6334, 10, -4 }, { 1873, 10, -4 }, { -9297, 10, -4 }, { 958, 10, -4 }, { 3002, 10, -4 }, { -10375, 10, -4 }, { 15746, 10, -4 }, { -6288, 10, -4 }, { 6221, 10, -4 }, { -19665, 10, -4 }, { 546, 10, -3 }, { -17622, 10, -4 }, { 29647, 10, -4 }, { 6885, 10, -4 }, { -5385, 10, -4 }, { 9299, 10, -4 }, { -13914, 10, -4 }, { 77, 10, -3 }, { -10836, 10, -4 }, { -265, 10, -3 }, { 14822, 10, -4 }, { -5313, 10, -4 }, { -14622, 10, -4 }, { 9827, 10, -4 }, { 551, 10, -4 }, { -18822, 10, -4 }, { -1518, 10, -4 }, { 11938, 10, -4 }, { 12577, 10, -4 }, { -12186, 10, -4 }, { 25365, 10, -4 }, { -3977, 10, -4 }, { 4949, 10, -4 }, { -28449, 10, -4 }, { -11066, 10, -4 }, { 34669, 10, -4 }, { 29023, 10, -4 }, { 36122, 10, -4 }, { 18248, 10, -4 }, { -2297, 10, -3 }, { 3287, 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 "017D347200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 664797, 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 { 50764, 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 { "10571361 74 18131063857622794871", "10638233 991 8358253727079516945", "10815517 723 17752210478995340869", "11070050 100 13039186987818982636", "11331351 85 18262808349884940677", "11399939 17 17917442977714481398", "12422481 6 18271525299585846853", "12596602 18 17489590052167295194", "12616971 3 18261406563370426977", "13627167 48 14490198202307910327", "13782708 43 17346885533014616796", "14211702 104 18272655666533535575", "14251740 57 18343303639551714142", "14664723 55 12974148646370394927", "146900 427 11167946852815580477", "15183329 4 17167849881748080569", "15250474 111 18340772645225402699", "15361156 5 17895205350568318333", "16989378 47 18194991619845459574", "17857418 61 18412544314631643961", "20775438 99 18334861632403269042", "21223535 225 17023447661414249469", "24771293 8 18187362147605547336", "25222932 49 17489300936486033896", "338550 245 18410295843359980358", "3882209 13 15723845751609721776", "4015057 19 17604433028425187601", "437795 70 17604711045615446357", "5081480 168 16298396768401321709", "5104073 3 14835581175675671905", "5326457 24 18411417328172103695", "57035037 87 13767924663974287164", "57816373 69 17987245434332013326", "5951187 136 7853573543750418882", "613672 6 17967255286463136616", "77296 10 18272365373872343321" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 609, 10, 0 }, { 1929, 10, -2 }, { 403, 10, -2 }, { 245, 10, -2 }, { 1402, 10, -2 }, { 268, 10, -2 }, { 25, 10, -2 }, { 1243, 10, -2 }, { -26, 10, -1 }, { -286, 10, -2 }, { -3, 10, 0 }, { 155, 10, -2 }, { -103, 10, -2 }, { -253, 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 { 1242876, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 355, 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 { 1, 117, 82, 95, 40, 48, 247, 269, 199, 155, 206, 144, 248, 281, 227, 214, 210, 37, 212, 258, 142, 162, 182, 94, 251, 110, 59, 60, 52, 70, 188, 250, 85, 239, 78, 6, 25, 51, 198, 278, 271, 47, 24, 236, 184, 111, 262, 96, 178, 12, 270, 156, 80, 235, 62, 167, 149, 219, 33, 268, 226, 34, 186, 64, 253, 129, 15, 113, 244, 67, 121, 290, 257, 140, 91, 84, 122, 100, 150, 146, 77, 58, 105, 272, 203, 26, 245, 187, 221, 29, 195, 145, 90, 97, 102, 81, 38, 183, 189, 267, 46, 125, 261, 285, 73, 41, 18, 114, 176, 193, 265, 279, 54, 284, 132, 231, 16, 131, 118, 75, 179, 83, 32, 159, 76, 168, 127, 216, 238, 275, 93, 44, 260, 148, 136, 65, 17, 246, 230, 200, 5, 69, 68, 283, 135, 71, 143, 211, 240, 120, 119, 273, 79, 254, 209, 39, 201, 276, 137, 280, 259, 220, 256, 282, 153, 180, 202, 19, 27, 175, 88, 106, 194, 223, 109, 53, 87, 277, 152, 50, 288, 196, 154, 289, 74, 72, 163, 207, 101, 107, 23, 185, 287, 161, 36, 35, 130, 169, 252, 234, 237, 61, 255, 192, 158, 42, 49, 157, 217, 99, 224, 174, 177, 191, 172, 164, 264, 14, 133, 63, 9, 266, 126, 86, 166, 229, 45, 104, 13, 170, 213, 138, 173, 139, 274, 57, 11, 241, 243, 141, 7, 242, 160, 190, 215, 204, 165, 228, 181, 225, 21, 171, 56, 124, 208, 291, 123, 31, 22, 116, 286, 147, 249, 20, 30, 43, 263, 115, 134, 218, 128, 10, 55, 98, 92, 8, 89, 205, 108, 3, 222, 4, 112, 233, 232, 28, 197, 2, 66, 151, 103 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 -0.9", "11 -0.55", "12 0.36", "13 0.36", "14 0.28", "15 0.28", "16 -0.01", "17 -0.15", "18 -0.15", "19 0.41", "2 -0.18", "20 0.12", "21 -0.14", "22 -0.15", "23 0.33", "24 0.18", "26 0.57", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.18", "30 -0.15", "31 0.18", "4 1.45", "40 0.15", "42 0.15", "43 0.36", "46 0.15", "47 0.37", "5 -0.56", "51 0.15", "52 0.15", "53 0.15", "6 -0.65", "7 -0.65", "8 -0.57", "9 -0.85" } }, { 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 { 92, 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 { "10", "1 10 cation", "1 10 donor", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 16 17 18 20 22 24 rings", "6 21 27 28 29 30 31 rings", "6 5 9 12 13 14 15 rings" } } }, count { heavy-atom 31, 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 } } }