PC-Compound ::= { id { id cid 315876 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 15, 15, 15, 16, 16, 16, 18, 18, 18 }, aid2 { 13, 14, 17, 13, 14, 15, 17, 35, 36, 8, 10, 11, 19, 9, 10, 12, 20, 9, 13, 21, 14, 22, 23, 24, 12, 25, 26, 27, 28, 16, 17, 29, 18, 30, 31, 32, 33, 34 }, order { double, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 8, top 10, bottom 11, below 19, parity any, type tetrahedral }, tetrahedral { center 7, above 9, top 10, bottom 12, below 20, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 9, bottom 13, below 21, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 14, below 22, parity any, type tetrahedral }, tetrahedral { center 15, above 4, top 16, bottom 17, below 29, 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 }, conformers { { x { { 632, 10, -3 }, { 1483, 10, -4 }, { 1662, 10, -3 }, { 7435, 10, -4 }, { 37991, 10, -4 }, { -22762, 10, -4 }, { -25111, 10, -4 }, { -13253, 10, -4 }, { -14875, 10, -4 }, { -21595, 10, -4 }, { -37233, 10, -4 }, { -38855, 10, -4 }, { 1311, 10, -4 }, { -1134, 10, -4 }, { 21635, 10, -4 }, { 30179, 10, -4 }, { 24823, 10, -4 }, { 27019, 10, -4 }, { -20706, 10, -4 }, { -25189, 10, -4 }, { -15663, 10, -4 }, { -18168, 10, -4 }, { -11603, 10, -4 }, { -28901, 10, -4 }, { -38939, 10, -4 }, { -44364, 10, -4 }, { -46776, 10, -4 }, { -4143, 10, -3 }, { 23879, 10, -4 }, { 40787, 10, -4 }, { 29189, 10, -4 }, { 27948, 10, -4 }, { 16892, 10, -4 }, { 34, 10, -1 }, { 44623, 10, -4 }, { 41433, 10, -4 } }, y { { -10954, 10, -4 }, { 18378, 10, -4 }, { -20541, 10, -4 }, { 391, 10, -3 }, { -13117, 10, -4 }, { -10559, 10, -4 }, { 3584, 10, -4 }, { 987, 10, -4 }, { 10724, 10, -4 }, { -11203, 10, -4 }, { -5534, 10, -4 }, { 4222, 10, -4 }, { -2923, 10, -4 }, { 1177, 10, -3 }, { 2922, 10, -4 }, { 777, 10, -3 }, { -11396, 10, -4 }, { 21959, 10, -4 }, { -19956, 10, -4 }, { 703, 10, -3 }, { 5623, 10, -4 }, { 20659, 10, -4 }, { -13848, 10, -4 }, { -17961, 10, -4 }, { -644, 10, -4 }, { -13801, 10, -4 }, { 716, 10, -4 }, { 14325, 10, -4 }, { 923, 10, -3 }, { 7469, 10, -4 }, { 99, 10, -3 }, { 29038, 10, -4 }, { 22705, 10, -4 }, { 25009, 10, -4 }, { -5452, 10, -4 }, { -22236, 10, -4 } }, z { { 17996, 10, -4 }, { -17464, 10, -4 }, { -6696, 10, -4 }, { -61, 10, -4 }, { -10638, 10, -4 }, { 6675, 10, -4 }, { -1043, 10, -3 }, { 10379, 10, -4 }, { -1394, 10, -4 }, { -8578, 10, -4 }, { 8304, 10, -4 }, { -35, 10, -2 }, { 10248, 10, -4 }, { -7508, 10, -4 }, { -2832, 10, -4 }, { 8922, 10, -4 }, { -6934, 10, -4 }, { 13512, 10, -4 }, { 11845, 10, -4 }, { -20792, 10, -4 }, { 20001, 10, -4 }, { 1819, 10, -4 }, { -12149, 10, -4 }, { -13162, 10, -4 }, { 17948, 10, -4 }, { 7354, 10, -4 }, { -10212, 10, -4 }, { -164, 10, -4 }, { -11535, 10, -4 }, { 6162, 10, -4 }, { 17483, 10, -4 }, { 5216, 10, -4 }, { 17586, 10, -4 }, { 21374, 10, -4 }, { -11093, 10, -4 }, { -13454, 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 "0004D1E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 473336, 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 { 35617, 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 { "10353120 184 17748831808500257997", "10465860 71 17677063385719735567", "10863032 1 17560798900306050943", "10922523 26 18407760339634077573", "11578080 2 16055162715636322760", "12119455 92 18197198438561507736", "12236239 1 16128657462014218680", "12423570 1 10261700021769766511", "13296908 3 18333731325305143967", "13538477 17 15625926681982184660", "13675066 3 18410301324244321113", "13760787 19 17131833226395810557", "14178342 30 17821999918025350345", "14289901 80 17846493785580228409", "14787075 74 16266278044751544168", "15219456 202 18413385445037029496", "16945 1 18342737442048823785", "18175812 5 18411412947120643948", "18186145 218 18259984859995497169", "19026448 5 17131834283126544361", "200 152 17632292345999677990", "20600515 1 17531238513288263212", "20645476 183 16271638022166407172", "20645477 70 17989201525631506087", "20671657 53 17845664629480535606", "21730867 7 18201719582850343410", "22802520 49 18190178988293083471", "23402539 116 17603871070524270102", "23493267 7 15502672463527009200", "23557571 272 18189334730940464547", "23559900 14 17988637489177874608", "2748010 2 17823123550157590771", "296302 2 18271802488085215577", "3286 77 18272092665108513230", "458136 41 18057330693931422672", "474 4 16413483840302725232", "7364860 26 18060419127419883632", "77492 1 16272208613014100600", "81228 2 17968936366717486677", "84936 31 17918269866187154516" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34286, 10, -2 }, { 599, 10, -2 }, { 18, 10, -1 }, { 146, 10, -2 }, { 56, 10, -2 }, { 3, 10, -2 }, { -6, 10, -2 }, { -5, 10, -1 }, { -7, 10, -2 }, { -16, 10, -1 }, { 17, 10, -2 }, { -6, 10, -2 }, { 17, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 746126, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1941, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 79, 84, 49, 73, 28, 71, 26, 13, 92, 90, 30, 34, 107, 87, 35, 104, 95, 9, 102, 14, 39, 83, 64, 37, 47, 62, 44, 15, 77, 103, 10, 46, 69, 40, 70, 45, 86, 23, 12, 74, 85, 52, 53, 94, 20, 65, 106, 96, 43, 8, 76, 38, 66, 78, 50, 54, 41, 31, 72, 27, 99, 32, 93, 18, 82, 24, 67, 48, 36, 56, 100, 7, 60, 29, 16, 89, 55, 42, 6, 98, 11, 22, 75, 101, 2, 80, 33, 91, 5, 97, 3, 58, 68, 88, 21, 25, 81, 59, 61, 19, 57, 105, 4, 17, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 -0.57", "13 0.57", "14 0.57", "15 0.36", "17 0.57", "2 -0.57", "3 -0.57", "35 0.37", "36 0.37", "4 -0.42", "5 -0.8", "8 0.06", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 38, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "5 4 8 9 13 14 rings", "7 6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 18, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }