PC-Compounds ::= { { id { id cid 53300809 }, 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 }, element { o, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24 }, aid2 { 12, 9, 12, 14, 5, 13, 17, 7, 13, 7, 18, 21, 22, 22, 24, 10, 13, 15, 11, 25, 26, 12, 27, 28, 16, 29, 30, 31, 32, 33, 18, 34, 35, 19, 36, 37, 38, 39, 20, 40, 41, 23, 42, 43, 24, 44, 45, 46, 47, 48, 49 }, order { double, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 13, below 15, 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 }, conformers { { x { { -23779, 10, -4 }, { -12984, 10, -4 }, { -902, 10, -3 }, { -1951, 10, -4 }, { -1735, 10, -4 }, { 30365, 10, -4 }, { 2561, 10, -4 }, { 41976, 10, -4 }, { -1651, 10, -3 }, { -31812, 10, -4 }, { -35884, 10, -4 }, { -23779, 10, -4 }, { -9095, 10, -4 }, { 522, 10, -4 }, { -14062, 10, -4 }, { 8336, 10, -4 }, { -15391, 10, -4 }, { 22655, 10, -4 }, { -5269, 10, -4 }, { -12192, 10, -4 }, { 33113, 10, -4 }, { 35884, 10, -4 }, { -2235, 10, -4 }, { 40286, 10, -4 }, { -37204, 10, -4 }, { -34674, 10, -4 }, { -37615, 10, -4 }, { -44714, 10, -4 }, { 556, 10, -3 }, { -161, 10, -4 }, { -3426, 10, -4 }, { -18997, 10, -4 }, { -17771, 10, -4 }, { 3161, 10, -4 }, { 8859, 10, -4 }, { -22725, 10, -4 }, { -20764, 10, -4 }, { 22869, 10, -4 }, { 28336, 10, -4 }, { 253, 10, -4 }, { 217, 10, -3 }, { -17465, 10, -4 }, { -19699, 10, -4 }, { 29834, 10, -4 }, { 35137, 10, -4 }, { 2964, 10, -4 }, { 5254, 10, -4 }, { -7397, 10, -4 }, { 44307, 10, -4 } }, y { { -16186, 10, -4 }, { -10818, 10, -4 }, { 13294, 10, -4 }, { -1638, 10, -4 }, { 20071, 10, -4 }, { -10611, 10, -4 }, { 10888, 10, -4 }, { -1656, 10, -4 }, { -10604, 10, -4 }, { -8471, 10, -4 }, { -15958, 10, -4 }, { -14328, 10, -4 }, { 83, 10, -4 }, { -9333, 10, -4 }, { -24601, 10, -4 }, { -22426, 10, -4 }, { 2005, 10, -3 }, { -20838, 10, -4 }, { 27647, 10, -4 }, { 35128, 10, -4 }, { 2218, 10, -4 }, { -12477, 10, -4 }, { 43021, 10, -4 }, { 7543, 10, -4 }, { -12234, 10, -4 }, { 2044, 10, -4 }, { -26595, 10, -4 }, { -115, 10, -2 }, { -1566, 10, -4 }, { -5832, 10, -4 }, { -26457, 10, -4 }, { -25424, 10, -4 }, { -32721, 10, -4 }, { -30015, 10, -4 }, { -26307, 10, -4 }, { 2694, 10, -3 }, { 13091, 10, -4 }, { -17418, 10, -4 }, { -30161, 10, -4 }, { 34855, 10, -4 }, { 20738, 10, -4 }, { 28007, 10, -4 }, { 42, 10, -1 }, { 6317, 10, -4 }, { -21854, 10, -4 }, { 50476, 10, -4 }, { 36401, 10, -4 }, { 48264, 10, -4 }, { 17536, 10, -4 } }, z { { -2611, 10, -3 }, { -58, 10, -2 }, { 13618, 10, -4 }, { 27664, 10, -4 }, { 22597, 10, -4 }, { -789, 10, -3 }, { 31166, 10, -4 }, { 8788, 10, -4 }, { 8576, 10, -4 }, { 7448, 10, -4 }, { -5202, 10, -4 }, { -14026, 10, -4 }, { 16782, 10, -4 }, { -10951, 10, -4 }, { 14785, 10, -4 }, { -10632, 10, -4 }, { 2616, 10, -4 }, { -15848, 10, -4 }, { -5987, 10, -4 }, { -17378, 10, -4 }, { -11709, 10, -4 }, { 4477, 10, -4 }, { -25726, 10, -4 }, { -1257, 10, -4 }, { 1622, 10, -3 }, { 654, 10, -3 }, { -3341, 10, -4 }, { -9847, 10, -4 }, { -5198, 10, -4 }, { -21319, 10, -4 }, { 1656, 10, -3 }, { 24545, 10, -4 }, { 8441, 10, -4 }, { -16618, 10, -4 }, { -435, 10, -4 }, { 6963, 10, -4 }, { -3766, 10, -4 }, { -26249, 10, -4 }, { -14997, 10, -4 }, { 174, 10, -4 }, { -10109, 10, -4 }, { -23832, 10, -4 }, { -13304, 10, -4 }, { -21159, 10, -4 }, { 9812, 10, -4 }, { -19625, 10, -4 }, { -30189, 10, -4 }, { -33828, 10, -4 }, { -449, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D4E4900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 320154, 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 { 35522, 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 { "10498660 4 17346324816766170026", "11244481 83 17391335687085275219", "11578080 2 17916000499504334272", "11725454 13 17107091719405660953", "12156800 1 17398611993256323652", "12422481 6 17981079378020034065", "12596599 1 15768950093925054650", "128993 33 17199708136805472002", "133893 2 17764865088899059607", "13642711 20 16812310831080864512", "14251764 3 17395031850004463332", "14840074 17 17977101589732740216", "14955137 171 16843351100905595687", "17492 54 17770487944308555138", "18769570 83 18334292029523608005", "18785283 64 17756728668831226191", "18981168 100 17416415255695257502", "19930381 70 17394744211976192173", "20691752 17 18053634105236362419", "21304253 335 17630356093855544977", "21304303 282 17536838158151082093", "22121540 332 18053653682541784273", "23419403 2 17128698514191935229", "35225 105 16808157700562899380", "394222 165 17260809303620408433", "469060 322 18337123331440506534", "81228 2 18193583110689261783" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45317, 10, -2 }, { 561, 10, -2 }, { 408, 10, -2 }, { 281, 10, -2 }, { 586, 10, -2 }, { 619, 10, -2 }, { 122, 10, -2 }, { -282, 10, -2 }, { -98, 10, -2 }, { -166, 10, -2 }, { -265, 10, -2 }, { -75, 10, -2 }, { 38, 10, -2 }, { 19, 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 { 936566, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2621, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 107, 260, 121, 248, 172, 257, 251, 220, 39, 168, 278, 44, 112, 186, 212, 241, 35, 279, 70, 99, 210, 175, 96, 102, 97, 58, 149, 178, 130, 153, 80, 246, 132, 68, 55, 150, 262, 261, 228, 136, 114, 6, 59, 111, 199, 176, 51, 120, 131, 4, 128, 11, 226, 237, 141, 94, 139, 289, 88, 222, 152, 238, 170, 239, 213, 265, 62, 165, 108, 219, 205, 155, 177, 275, 235, 258, 203, 64, 148, 225, 78, 66, 211, 9, 71, 196, 183, 242, 104, 36, 28, 106, 276, 85, 188, 277, 91, 63, 215, 73, 232, 122, 191, 182, 287, 135, 240, 217, 207, 38, 227, 286, 92, 33, 247, 49, 127, 2, 103, 280, 198, 244, 100, 253, 110, 134, 221, 143, 245, 69, 285, 267, 21, 273, 117, 185, 105, 37, 266, 272, 184, 209, 201, 54, 229, 231, 60, 284, 133, 31, 256, 32, 216, 142, 187, 250, 288, 10, 79, 138, 101, 7, 160, 180, 125, 159, 43, 173, 124, 270, 129, 271, 254, 42, 16, 98, 200, 46, 194, 19, 154, 115, 224, 109, 77, 252, 86, 87, 193, 147, 151, 156, 123, 72, 52, 22, 18, 223, 166, 259, 208, 29, 8, 192, 20, 13, 83, 75, 95, 243, 48, 82, 40, 204, 169, 233, 65, 67, 61, 163, 137, 12, 202, 144, 89, 90, 167, 255, 25, 189, 263, 195, 56, 24, 5, 268, 290, 162, 230, 119, 53, 171, 17, 179, 113, 174, 181, 84, 264, 281, 236, 23, 206, 234, 157, 26, 76, 81, 3, 145, 274, 41, 218, 14, 15, 47, 146, 190, 126, 158, 197, 74, 269, 118, 140, 57, 116, 45, 93, 161, 283, 164, 27, 30, 34, 214, 50, 282, 249 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.57", "11 0.06", "12 0.57", "13 0.01", "14 0.3", "17 0.26", "18 0.26", "2 -0.66", "21 -0.3", "22 0.04", "24 0.08", "3 0.31", "4 -0.34", "44 0.15", "45 0.15", "49 0.15", "5 -0.42", "6 0.05", "8 -0.57", "9 0.48" } }, { 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 { 88, 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 { "7", "1 1 acceptor", "1 23 hydrophobe", "3 3 4 13 cation", "3 6 8 22 cation", "5 2 9 10 11 12 rings", "5 3 4 5 7 13 rings", "5 6 8 21 22 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 2 } } }