PC-Compounds ::= { { id { id cid 46903094 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { s, o, o, o, o, n, n, n, n, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37 }, aid2 { 2, 3, 6, 12, 14, 28, 37, 11, 15, 13, 14, 17, 10, 22, 26, 10, 19, 14, 16, 38, 13, 39, 40, 41, 42, 18, 43, 44, 45, 46, 47, 19, 48, 49, 20, 21, 22, 23, 50, 24, 51, 52, 25, 53, 25, 54, 27, 28, 55, 56, 29, 30, 34, 31, 57, 32, 58, 33, 59, 33, 60, 36, 35, 61, 37, 62, 63, 64, 65, 66 }, order { double, double, single, single, double, single, single, single, single, single, single, 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, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 14, bottom 16, below 38, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -14044, 10, -4 }, { -4727, 10, -4 }, { -15375, 10, -4 }, { -32058, 10, -4 }, { -9468, 10, -4 }, { -11059, 10, -4 }, { -40746, 10, -4 }, { -3983, 10, -3 }, { -52777, 10, -4 }, { -47823, 10, -4 }, { -19743, 10, -4 }, { -30213, 10, -4 }, { -40767, 10, -4 }, { -31357, 10, -4 }, { -6951, 10, -4 }, { -11308, 10, -4 }, { -51441, 10, -4 }, { 7934, 10, -4 }, { -47742, 10, -4 }, { 1618, 10, -3 }, { 135, 10, -2 }, { -39444, 10, -4 }, { 29993, 10, -4 }, { 27314, 10, -4 }, { 35562, 10, -4 }, { -32942, 10, -4 }, { 49893, 10, -4 }, { -18354, 10, -4 }, { 58463, 10, -4 }, { 55138, 10, -4 }, { 72276, 10, -4 }, { 68951, 10, -4 }, { 7752, 10, -3 }, { -11782, 10, -4 }, { 2028, 10, -4 }, { 92288, 10, -4 }, { 2911, 10, -4 }, { -23711, 10, -4 }, { -29222, 10, -4 }, { -32949, 10, -4 }, { -39572, 10, -4 }, { -50638, 10, -4 }, { -10032, 10, -4 }, { -12137, 10, -4 }, { -7918, 10, -4 }, { -2504, 10, -4 }, { -17209, 10, -4 }, { -60631, 10, -4 }, { -53661, 10, -4 }, { 12051, 10, -4 }, { 7217, 10, -4 }, { -33583, 10, -4 }, { 35984, 10, -4 }, { 3121, 10, -3 }, { -37994, 10, -4 }, { -34061, 10, -4 }, { 54847, 10, -4 }, { 48859, 10, -4 }, { 78857, 10, -4 }, { 72921, 10, -4 }, { -16345, 10, -4 }, { 10303, 10, -4 }, { 97331, 10, -4 }, { 94906, 10, -4 }, { 96175, 10, -4 }, { 11168, 10, -4 } }, y { { 24525, 10, -4 }, { 16377, 10, -4 }, { 38664, 10, -4 }, { 17479, 10, -4 }, { -40362, 10, -4 }, { 22493, 10, -4 }, { 18083, 10, -4 }, { -25437, 10, -4 }, { -11739, 10, -4 }, { -24062, 10, -4 }, { 30145, 10, -4 }, { 1707, 10, -3 }, { 23481, 10, -4 }, { 21411, 10, -4 }, { 8906, 10, -4 }, { 35264, 10, -4 }, { 8702, 10, -4 }, { 6939, 10, -4 }, { -5486, 10, -4 }, { 12684, 10, -4 }, { -628, 10, -4 }, { -14066, 10, -4 }, { 1086, 10, -3 }, { -2451, 10, -4 }, { 3294, 10, -4 }, { -37842, 10, -4 }, { 1398, 10, -4 }, { -37453, 10, -4 }, { 11226, 10, -4 }, { -10253, 10, -4 }, { 9402, 10, -4 }, { -12078, 10, -4 }, { -2251, 10, -4 }, { -34686, 10, -4 }, { -35972, 10, -4 }, { -4203, 10, -4 }, { -39438, 10, -4 }, { 39088, 10, -4 }, { 6316, 10, -4 }, { 18555, 10, -4 }, { 34345, 10, -4 }, { 21695, 10, -4 }, { 6966, 10, -4 }, { 1251, 10, -4 }, { 27173, 10, -4 }, { 40699, 10, -4 }, { 42087, 10, -4 }, { 11624, 10, -4 }, { 9251, 10, -4 }, { 1846, 10, -3 }, { -5205, 10, -4 }, { -1311, 10, -3 }, { 15245, 10, -4 }, { -8187, 10, -4 }, { -45792, 10, -4 }, { -40094, 10, -4 }, { 20591, 10, -4 }, { -18309, 10, -4 }, { 17165, 10, -4 }, { -21219, 10, -4 }, { -32054, 10, -4 }, { -3455, 10, -3 }, { 854, 10, -4 }, { -14819, 10, -4 }, { -206, 10, -4 }, { -41483, 10, -4 } }, z { { 17803, 10, -4 }, { 25378, 10, -4 }, { 20791, 10, -4 }, { -24645, 10, -4 }, { -1088, 10, -3 }, { 1004, 10, -4 }, { -3153, 10, -4 }, { -2339, 10, -4 }, { 8029, 10, -4 }, { 8365, 10, -4 }, { -8477, 10, -4 }, { 19397, 10, -4 }, { 105, 10, -2 }, { -12968, 10, -4 }, { -3501, 10, -4 }, { -20148, 10, -4 }, { -6344, 10, -4 }, { -2816, 10, -4 }, { -3038, 10, -4 }, { -1249, 10, -3 }, { 7495, 10, -4 }, { -9807, 10, -4 }, { -11851, 10, -4 }, { 8133, 10, -4 }, { -154, 10, -3 }, { -4838, 10, -4 }, { -88, 10, -3 }, { -1017, 10, -4 }, { -5835, 10, -4 }, { 4716, 10, -4 }, { -5197, 10, -4 }, { 5354, 10, -4 }, { 398, 10, -4 }, { 10746, 10, -4 }, { 793, 10, -3 }, { 1079, 10, -4 }, { -5354, 10, -4 }, { -3576, 10, -4 }, { 17699, 10, -4 }, { 29906, 10, -4 }, { 1, 10, 0 }, { 14915, 10, -4 }, { -13836, 10, -4 }, { 2391, 10, -4 }, { -26685, 10, -4 }, { -16559, 10, -4 }, { -2637, 10, -3 }, { -1144, 10, -4 }, { -1707, 10, -3 }, { -20685, 10, -4 }, { 15083, 10, -4 }, { -18838, 10, -4 }, { -19785, 10, -4 }, { 16498, 10, -4 }, { 763, 10, -4 }, { -15506, 10, -4 }, { -9993, 10, -4 }, { 8422, 10, -4 }, { -9013, 10, -4 }, { 969, 10, -3 }, { 20181, 10, -4 }, { 14727, 10, -4 }, { -7226, 10, -4 }, { 423, 10, -4 }, { 10498, 10, -4 }, { -12011, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBAF3600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 815675, 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 { 45694, 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 { "10032420 55 17773016584386790384", "10462385 53 16487260963569050414", "10670039 82 18409721893879516243", "10815517 723 18260546740845012062", "11135926 11 18336826386566569821", "11434127 23 18059290951175496164", "12104220 1 18343582919842419160", "12522641 33 18044361735782403221", "12788726 201 18268445696734983038", "13111901 25 18188759558471046578", "13631057 29 18412258450129700201", "13761468 95 18114729473893039527", "14068700 675 18341051929499650024", "14117953 113 18334573530248835725", "14251757 5 18337953518533271570", "14279260 333 18201435849175107190", "14725015 67 18196653115460207207", "14856354 85 18059859462800381212", "15021287 119 17168146758508988358", "15183329 4 18041266773405633046", "15264996 142 17968958460313490130", "15276724 80 18264770033906039894", "15297060 5 18201442450254751595", "15439362 3 17613706021187599661", "15461852 350 18259991457956872732", "15890870 6 18408036321817823079", "19311894 1 18046906253900770162", "19611394 137 17989205984609548992", "19958102 18 18410576141668574694", "21236236 1 18410012143637410258", "21796203 349 17826830137146834865", "25223398 141 18335416876826080444", "354706 35 18046319987133161391", "469060 322 18261970604229184345", "50150288 127 16700062513724001179", "5085150 59 18343012277682010202", "5265222 85 18408601487098142964", "56638632 33 18125161786726417313", "70634741 139 18337672022788437308", "7226269 152 18271809050816511714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71691, 10, -2 }, { 1683, 10, -2 }, { 536, 10, -2 }, { 17, 10, -1 }, { 415, 10, -1 }, { 441, 10, -2 }, { -35, 10, -2 }, { 13, 10, -1 }, { 42, 10, -2 }, { -759, 10, -2 }, { 16, 10, -2 }, { -164, 10, -2 }, { -154, 10, -2 }, { -83, 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 { 1537304, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3978, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 149, 86, 122, 13, 215, 176, 18, 187, 47, 192, 179, 49, 67, 212, 124, 71, 34, 104, 164, 217, 144, 166, 209, 177, 19, 190, 157, 102, 170, 213, 163, 223, 63, 23, 160, 136, 137, 134, 91, 221, 10, 148, 189, 78, 113, 89, 168, 210, 191, 16, 31, 133, 39, 85, 30, 222, 92, 33, 103, 202, 70, 123, 143, 201, 175, 128, 53, 15, 140, 94, 5, 182, 183, 173, 154, 121, 44, 146, 60, 9, 118, 82, 152, 88, 101, 110, 196, 58, 17, 28, 203, 14, 135, 74, 141, 158, 61, 214, 3, 147, 24, 80, 54, 22, 185, 64, 2, 81, 145, 161, 150, 216, 69, 105, 197, 195, 56, 27, 97, 167, 220, 48, 21, 159, 90, 37, 95, 207, 50, 73, 111, 120, 108, 7, 131, 41, 169, 100, 115, 219, 114, 117, 184, 40, 151, 20, 186, 26, 188, 130, 193, 98, 36, 125, 139, 32, 155, 45, 225, 62, 198, 57, 208, 75, 93, 72, 200, 83, 162, 127, 79, 77, 12, 218, 211, 11, 126, 171, 205, 116, 194, 206, 38, 199, 138, 42, 25, 156, 224, 174, 43, 59, 99, 129, 52, 65, 106, 76, 109, 142, 35, 181, 112, 153, 204, 51, 84, 4, 66, 55, 172, 8, 132, 68, 180, 6, 46, 178, 119, 107, 96, 165, 87 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 1.33", "10 -0.42", "11 0.42", "12 0.11", "13 0.3", "14 0.57", "15 0.5", "17 0.48", "18 -0.14", "19 0.05", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.3", "23 -0.15", "24 -0.15", "26 0.44", "28 -0.04", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.15", "35 -0.15", "36 0.14", "37 -0.01", "4 -0.57", "5 -0.28", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.85", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "7 -0.66", "8 0.31", "9 -0.23" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 5 28 34 35 37 rings", "5 8 9 10 19 22 rings", "6 18 20 21 23 24 25 rings", "6 27 29 30 31 32 33 rings", "7 1 6 7 11 12 13 14 rings" } } }, count { heavy-atom 37, 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 } } }