PC-Compounds ::= { { id { id cid 46948700 }, 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 { cl, cl, o, o, 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, 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, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 29, 29 }, aid2 { 19, 28, 13, 14, 23, 29, 24, 29, 9, 11, 14, 13, 16, 37, 10, 12, 13, 11, 30, 31, 32, 33, 34, 35, 36, 15, 17, 38, 39, 18, 40, 41, 19, 20, 21, 22, 26, 27, 42, 23, 43, 25, 44, 24, 25, 45, 28, 46, 28, 47, 48, 49 }, order { single, single, double, 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, double, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 12, below 13, 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 { { -3771, 10, -4 }, { -49601, 10, -4 }, { 3605, 10, -3 }, { 10603, 10, -4 }, { -25207, 10, -4 }, { -39098, 10, -4 }, { 28733, 10, -4 }, { 23146, 10, -4 }, { 3833, 10, -3 }, { 45488, 10, -4 }, { 36888, 10, -4 }, { 46095, 10, -4 }, { 32583, 10, -4 }, { 16449, 10, -4 }, { 104, 10, -2 }, { 16342, 10, -4 }, { -4559, 10, -4 }, { 1419, 10, -4 }, { -11759, 10, -4 }, { -11287, 10, -4 }, { -4247, 10, -4 }, { -6685, 10, -4 }, { -17962, 10, -4 }, { -25894, 10, -4 }, { -20551, 10, -4 }, { -25687, 10, -4 }, { -25215, 10, -4 }, { -32415, 10, -4 }, { -38589, 10, -4 }, { 56262, 10, -4 }, { 43831, 10, -4 }, { 31896, 10, -4 }, { 41785, 10, -4 }, { 54778, 10, -4 }, { 3987, 10, -3 }, { 49864, 10, -4 }, { 20874, 10, -4 }, { 1412, 10, -3 }, { 1362, 10, -3 }, { 18953, 10, -4 }, { 20041, 10, -4 }, { -5836, 10, -4 }, { 1878, 10, -4 }, { -224, 10, -3 }, { -26833, 10, -4 }, { -31316, 10, -4 }, { -30325, 10, -4 }, { -42964, 10, -4 }, { -44583, 10, -4 } }, y { { -833, 10, -3 }, { -26025, 10, -4 }, { 20574, 10, -4 }, { -9535, 10, -4 }, { 20974, 10, -4 }, { 22172, 10, -4 }, { -12069, 10, -4 }, { 15285, 10, -4 }, { -1784, 10, -4 }, { -5345, 10, -4 }, { -18015, 10, -4 }, { -5822, 10, -4 }, { 12506, 10, -4 }, { -15565, 10, -4 }, { -277, 10, -2 }, { 27993, 10, -4 }, { -27048, 10, -4 }, { 2649, 10, -3 }, { -18562, 10, -4 }, { -35217, 10, -4 }, { 24388, 10, -4 }, { 27191, 10, -4 }, { 23048, 10, -4 }, { 23733, 10, -4 }, { 25798, 10, -4 }, { -18245, 10, -4 }, { -34901, 10, -4 }, { -26413, 10, -4 }, { 20425, 10, -4 }, { -7168, 10, -4 }, { 1602, 10, -4 }, { -1938, 10, -3 }, { -2726, 10, -3 }, { 7, 10, -2 }, { -5143, 10, -4 }, { -16103, 10, -4 }, { 8125, 10, -4 }, { -36497, 10, -4 }, { -28986, 10, -4 }, { 32178, 10, -4 }, { 35033, 10, -4 }, { -41874, 10, -4 }, { 23813, 10, -4 }, { 28796, 10, -4 }, { 26316, 10, -4 }, { -1162, 10, -3 }, { -41317, 10, -4 }, { 10689, 10, -4 }, { 28296, 10, -4 } }, z { { 21292, 10, -4 }, { -693, 10, -4 }, { -1283, 10, -3 }, { -13599, 10, -4 }, { -19271, 10, -4 }, { 385, 10, -4 }, { 26, 10, -3 }, { 5637, 10, -4 }, { -3207, 10, -4 }, { 9879, 10, -4 }, { 10659, 10, -4 }, { -15566, 10, -4 }, { -4143, 10, -4 }, { -4613, 10, -4 }, { 1927, 10, -4 }, { 669, 10, -3 }, { 1505, 10, -4 }, { 5365, 10, -4 }, { 9913, 10, -4 }, { -7581, 10, -4 }, { -723, 10, -3 }, { 16832, 10, -4 }, { -7939, 10, -4 }, { 3285, 10, -4 }, { 15838, 10, -4 }, { 9235, 10, -4 }, { -826, 10, -3 }, { 149, 10, -4 }, { -1392, 10, -3 }, { 9147, 10, -4 }, { 18199, 10, -4 }, { 20278, 10, -4 }, { 7484, 10, -4 }, { -17036, 10, -4 }, { -24563, 10, -4 }, { -14986, 10, -4 }, { 12478, 10, -4 }, { -3476, 10, -4 }, { 12297, 10, -4 }, { 16476, 10, -4 }, { -849, 10, -4 }, { -14222, 10, -4 }, { -16165, 10, -4 }, { 26623, 10, -4 }, { 24656, 10, -4 }, { 15777, 10, -4 }, { -15392, 10, -4 }, { -16418, 10, -4 }, { -18636, 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 "02CC615C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 628483, 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 { 45828, 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 { "1100329 8 18339354158997476616", "11578080 2 17916853755203212256", "12156800 1 17902751354487574547", "12422481 6 18191615024189586865", "12788726 201 18337961206825262314", "13122387 1 17906172854147455585", "13140716 1 18412256221279407936", "13583140 156 17096666291842597840", "15210252 30 17536875846673844436", "17093844 170 17905882931023353977", "17138139 8 17983258670026782965", "17492 54 18189330174312615581", "19930381 70 17618792353714349241", "20567600 299 17336185339293211355", "20764821 26 18411412938557141585", "20905425 154 18196374946684466444", "22113638 7 18264483984409454424", "23419403 2 17488161859334755971", "238 59 17756145583564926909", "25265897 201 16765398011281450511", "3014063 31 18267301117814734575", "3052486 1 18335404760612354546", "35225 105 18335141934283260486", "437795 51 18191279703682854567", "463206 1 18268420244363505237", "469060 322 17531546320930492031", "6287921 2 17334218922939584987", "7237137 82 18265638588067988180" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56711, 10, -2 }, { 809, 10, -2 }, { 54, 10, -1 }, { 161, 10, -2 }, { 279, 10, -2 }, { 17, 10, -2 }, { 13, 10, -2 }, { -221, 10, -2 }, { -175, 10, -2 }, { -465, 10, -2 }, { -11, 10, -2 }, { -3, 10, -2 }, { 56, 10, -2 }, { 4, 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 { 1215148, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3165, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 63, 91, 139, 23, 94, 89, 132, 170, 12, 10, 72, 50, 76, 175, 156, 121, 163, 38, 167, 97, 7, 73, 95, 104, 18, 57, 64, 144, 102, 92, 34, 98, 135, 174, 25, 152, 65, 148, 6, 47, 88, 137, 2, 60, 165, 96, 126, 142, 166, 20, 130, 21, 99, 162, 40, 4, 33, 13, 58, 134, 70, 113, 168, 66, 30, 56, 106, 31, 114, 24, 8, 85, 82, 159, 117, 108, 101, 155, 46, 81, 147, 86, 133, 87, 118, 176, 69, 105, 127, 19, 153, 143, 53, 172, 9, 52, 67, 138, 59, 35, 3, 54, 107, 80, 161, 14, 125, 79, 77, 49, 42, 17, 109, 115, 157, 93, 37, 151, 140, 45, 136, 32, 51, 15, 169, 158, 149, 116, 124, 122, 61, 48, 173, 5, 75, 154, 128, 103, 22, 112, 111, 55, 62, 43, 150, 39, 74, 29, 123, 44, 160, 110, 28, 131, 27, 11, 146, 120, 141, 83, 171, 145, 164, 78, 119, 36, 68, 84, 129, 16, 41, 26, 100, 90 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "11 0.22", "13 0.58", "14 0.57", "15 0.2", "16 0.44", "17 -0.14", "18 -0.14", "19 0.18", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.18", "29 0.56", "3 -0.57", "37 0.37", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.36", "6 -0.36", "7 -0.51", "8 -0.73", "9 0.28" } }, { 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 { 84, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "4 7 9 10 11 rings", "5 5 6 23 24 29 rings", "6 17 19 20 26 27 28 rings", "6 18 21 22 23 24 25 rings" } } }, count { heavy-atom 29, 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 } } }