PC-Compounds ::= { { id { id cid 60361850 }, 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 }, element { s, o, o, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 18, 23, 9, 16, 6, 9, 10, 16, 17, 39, 7, 29, 30, 8, 31, 32, 9, 33, 34, 11, 12, 13, 35, 14, 36, 15, 16, 15, 37, 38, 18, 19, 20, 21, 40, 22, 41, 22, 42, 43, 24, 25, 26, 44, 27, 45, 28, 46, 28, 47, 48 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 20349, 10, -4 }, { -22961, 10, -4 }, { 3858, 10, -4 }, { -39078, 10, -4 }, { 8092, 10, -4 }, { -52139, 10, -4 }, { -56791, 10, -4 }, { -43895, 10, -4 }, { -3378, 10, -3 }, { -32588, 10, -4 }, { -19665, 10, -4 }, { -39165, 10, -4 }, { -13319, 10, -4 }, { -32818, 10, -4 }, { -19895, 10, -4 }, { 15, 10, -3 }, { 2153, 10, -3 }, { 28231, 10, -4 }, { 28068, 10, -4 }, { 4147, 10, -3 }, { 41308, 10, -4 }, { 48008, 10, -4 }, { 24366, 10, -4 }, { 36093, 10, -4 }, { 15779, 10, -4 }, { 39231, 10, -4 }, { 18918, 10, -4 }, { 30643, 10, -4 }, { -50982, 10, -4 }, { -59228, 10, -4 }, { -63942, 10, -4 }, { -61595, 10, -4 }, { -40856, 10, -4 }, { -44624, 10, -4 }, { -14636, 10, -4 }, { -4916, 10, -3 }, { -37918, 10, -4 }, { -15119, 10, -4 }, { 4239, 10, -4 }, { 23683, 10, -4 }, { 46886, 10, -4 }, { 46411, 10, -4 }, { 58315, 10, -4 }, { 42908, 10, -4 }, { 6543, 10, -4 }, { 4836, 10, -3 }, { 12223, 10, -4 }, { 33084, 10, -4 } }, y { { 11782, 10, -4 }, { 10886, 10, -4 }, { -34278, 10, -4 }, { 5417, 10, -4 }, { -13368, 10, -4 }, { 10654, 10, -4 }, { 17647, 10, -4 }, { 22578, 10, -4 }, { 12137, 10, -4 }, { -4658, 10, -4 }, { -8743, 10, -4 }, { -10422, 10, -4 }, { -18592, 10, -4 }, { -20269, 10, -4 }, { -24356, 10, -4 }, { -22864, 10, -4 }, { -14577, 10, -4 }, { -4019, 10, -4 }, { -26721, 10, -4 }, { -5606, 10, -4 }, { -28306, 10, -4 }, { -17749, 10, -4 }, { 20461, 10, -4 }, { 27972, 10, -4 }, { 19725, 10, -4 }, { 34749, 10, -4 }, { 26502, 10, -4 }, { 34017, 10, -4 }, { 17684, 10, -4 }, { 2753, 10, -4 }, { 25678, 10, -4 }, { 10423, 10, -4 }, { 32249, 10, -4 }, { 23216, 10, -4 }, { -4817, 10, -4 }, { -7504, 10, -4 }, { -2473, 10, -3 }, { -32003, 10, -4 }, { -4124, 10, -4 }, { -35434, 10, -4 }, { 2483, 10, -4 }, { -37761, 10, -4 }, { -18989, 10, -4 }, { 28668, 10, -4 }, { 14016, 10, -4 }, { 40599, 10, -4 }, { 25948, 10, -4 }, { 39298, 10, -4 } }, z { { -15301, 10, -4 }, { -20585, 10, -4 }, { 7912, 10, -4 }, { -3847, 10, -4 }, { -1857, 10, -4 }, { -342, 10, -4 }, { -12944, 10, -4 }, { -19193, 10, -4 }, { -15036, 10, -4 }, { 3888, 10, -4 }, { 591, 10, -4 }, { 14757, 10, -4 }, { 8161, 10, -4 }, { 22328, 10, -4 }, { 19028, 10, -4 }, { 4726, 10, -4 }, { -6174, 10, -4 }, { -12355, 10, -4 }, { -409, 10, -3 }, { -16453, 10, -4 }, { -8185, 10, -4 }, { -14369, 10, -4 }, { -225, 10, -4 }, { 589, 10, -4 }, { 10743, 10, -4 }, { 12371, 10, -4 }, { 22526, 10, -4 }, { 23337, 10, -4 }, { 7979, 10, -4 }, { 2278, 10, -4 }, { -10961, 10, -4 }, { -19663, 10, -4 }, { -15065, 10, -4 }, { -30078, 10, -4 }, { -8104, 10, -4 }, { 17802, 10, -4 }, { 30816, 10, -4 }, { 25098, 10, -4 }, { -3526, 10, -4 }, { 529, 10, -4 }, { -213, 10, -2 }, { -6583, 10, -4 }, { -17562, 10, -4 }, { -7854, 10, -4 }, { 1032, 10, -3 }, { 13005, 10, -4 }, { 3106, 10, -3 }, { 32508, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03990C7A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 912656, 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 { 35523, 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 { "10165383 225 17764058008735848880", "10256941 240 17833233748316681929", "11456790 92 18045229241296577745", "11578080 2 18337963396899906572", "11595378 159 15863789508813278023", "12107698 1 17987791887733308477", "12166972 35 16630232620174490125", "12422481 6 18193253395552824584", "12549972 3 18334019401456808498", "12717326 135 17604972781085865092", "12769317 202 18116151056813224351", "12788726 201 17907017271152882454", "13134695 92 18130511834218310470", "13402501 40 17968948478746249095", "13726171 33 17751660959140910125", "14040221 97 18192725655942204052", "14114206 34 17838658537088520948", "14202776 33 17325482706548132732", "14251757 17 18335989713693749984", "14347329 18 17749117664042923965", "14932702 115 18116740459496187004", "20775438 99 17983543520864223175", "21033648 29 18261396692833544597", "22122407 14 17843151167806858849", "22182313 1 18335424629141420137", "23536364 44 17979381684658609790", "23559900 14 18186806855134943437", "238918 7 18196355121548490632", "3388396 114 17703789266707951145", "4371632 12 17915447505785842769", "495365 180 18341604928061169989", "508180 173 17985264075893159321", "508706 21 18114463465441291831", "5252454 2 17910698753508764558", "550186 83 16443345343035806524", "552612 73 18335719238813872825", "57124632 79 18269558406881344056", "574716 61 16916509267232536277", "6376802 137 17692515729496467762", "6823239 73 18040440992231934972", "7399639 24 18051420869950014595", "7808743 9 17530977860228231191" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55838, 10, -2 }, { 1111, 10, -2 }, { 472, 10, -2 }, { 232, 10, -2 }, { 792, 10, -2 }, { 83, 10, -2 }, { -5, 10, -1 }, { 398, 10, -2 }, { 358, 10, -2 }, { -475, 10, -2 }, { -208, 10, -2 }, { 52, 10, -2 }, { 1, 10, 0 }, { 587, 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 { 1204608, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3064, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 192, 129, 29, 22, 172, 191, 245, 21, 121, 32, 59, 267, 288, 147, 253, 69, 109, 143, 103, 236, 202, 78, 186, 34, 230, 122, 222, 229, 182, 80, 99, 249, 101, 30, 43, 243, 302, 306, 188, 74, 83, 79, 184, 226, 56, 297, 39, 203, 273, 126, 131, 162, 153, 281, 296, 173, 91, 11, 301, 265, 294, 223, 308, 45, 305, 166, 106, 291, 10, 161, 264, 180, 66, 13, 164, 268, 49, 134, 105, 102, 213, 190, 270, 300, 185, 44, 200, 216, 119, 244, 65, 201, 298, 183, 241, 219, 198, 310, 77, 292, 285, 158, 303, 170, 247, 227, 266, 256, 46, 258, 52, 128, 171, 295, 282, 177, 116, 163, 205, 181, 195, 228, 289, 86, 160, 64, 309, 135, 214, 81, 232, 276, 240, 137, 272, 57, 168, 269, 157, 252, 114, 67, 92, 142, 277, 212, 293, 123, 279, 50, 307, 275, 112, 36, 290, 194, 133, 120, 255, 254, 210, 140, 179, 97, 271, 299, 233, 238, 51, 96, 125, 284, 196, 113, 237, 234, 246, 12, 146, 14, 145, 211, 60, 242, 152, 204, 35, 61, 42, 197, 274, 70, 225, 20, 73, 136, 250, 148, 33, 199, 251, 37, 62, 132, 217, 127, 159, 248, 150, 189, 193, 155, 231, 75, 187, 283, 26, 47, 287, 71, 286, 278, 104, 151, 220, 206, 257, 174, 25, 156, 87, 124, 88, 207, 8, 235, 98, 108, 54, 208, 175, 100, 5, 209, 141, 260, 261, 138, 24, 89, 218, 169, 117, 239, 93, 304, 9, 263, 178, 18, 110, 111, 149, 154, 280, 259, 55, 48, 215, 63, 95, 221, 118, 84, 167, 72, 2, 68, 130, 165, 17, 90, 176, 4, 76, 53, 94, 85, 6, 19, 224, 28, 3, 262, 107, 7, 15, 27, 139, 58, 23, 38, 16, 115, 82, 31, 40, 41, 144 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.2", "10 0.12", "11 -0.15", "12 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 0.54", "17 0.12", "18 0.1", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.1", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.55", "6 0.3", "8 0.06", "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 { 68, 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 2 acceptor", "1 3 acceptor", "1 5 donor", "5 4 6 7 8 9 rings", "6 10 11 12 13 14 15 rings", "6 17 18 19 20 21 22 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }