PC-Compounds ::= { { id { id cid 70476035 }, 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 }, element { o, o, o, 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, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18 }, aid2 { 10, 17, 38, 17, 5, 6, 19, 20, 10, 21, 22, 11, 12, 8, 13, 14, 16, 17, 23, 10, 15, 24, 25, 13, 26, 14, 27, 28, 29, 18, 30, 31, 32, 33, 34, 35, 36, 37 }, order { double, single, single, double, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 8, above 7, top 16, bottom 17, below 23, 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 }, conformers { { x { { -42324, 10, -4 }, { 62476, 10, -4 }, { 46282, 10, -4 }, { -15426, 10, -4 }, { -25316, 10, -4 }, { -1082, 10, -4 }, { 25432, 10, -4 }, { 39596, 10, -4 }, { -50462, 10, -4 }, { -39706, 10, -4 }, { 6453, 10, -4 }, { 4641, 10, -4 }, { 1971, 10, -3 }, { 17898, 10, -4 }, { -64694, 10, -4 }, { 42224, 10, -4 }, { 49505, 10, -4 }, { -75209, 10, -4 }, { -16526, 10, -4 }, { -17781, 10, -4 }, { -23497, 10, -4 }, { -24165, 10, -4 }, { 42184, 10, -4 }, { -49092, 10, -4 }, { -48772, 10, -4 }, { 2095, 10, -4 }, { -1136, 10, -4 }, { 25407, 10, -4 }, { 22194, 10, -4 }, { -66492, 10, -4 }, { -65868, 10, -4 }, { 52303, 10, -4 }, { 35082, 10, -4 }, { 41349, 10, -4 }, { -73924, 10, -4 }, { -85244, 10, -4 }, { -74549, 10, -4 }, { 68652, 10, -4 } }, y { { -15423, 10, -4 }, { 1006, 10, -4 }, { -14219, 10, -4 }, { -10051, 10, -4 }, { 1369, 10, -4 }, { -5391, 10, -4 }, { 3238, 10, -4 }, { 7881, 10, -4 }, { 7203, 10, -4 }, { -3474, 10, -4 }, { -4801, 10, -4 }, { -1663, 10, -4 }, { -487, 10, -4 }, { 2651, 10, -4 }, { 1769, 10, -4 }, { 20624, 10, -4 }, { -2996, 10, -4 }, { 12763, 10, -4 }, { -17595, 10, -4 }, { -15316, 10, -4 }, { 6151, 10, -4 }, { 8943, 10, -4 }, { 10169, 10, -4 }, { 1223, 10, -3 }, { 14525, 10, -4 }, { -7657, 10, -4 }, { -2058, 10, -4 }, { -83, 10, -4 }, { 5528, 10, -4 }, { -5378, 10, -4 }, { -3795, 10, -4 }, { 24512, 10, -4 }, { 28506, 10, -4 }, { 18698, 10, -4 }, { 19837, 10, -4 }, { 8459, 10, -4 }, { 18303, 10, -4 }, { -61, 10, -2 } }, z { { -62, 10, -3 }, { 478, 10, -4 }, { 4898, 10, -4 }, { -1258, 10, -4 }, { 985, 10, -4 }, { -1728, 10, -4 }, { -2605, 10, -4 }, { -3073, 10, -4 }, { 1959, 10, -4 }, { 727, 10, -4 }, { 9995, 10, -4 }, { -13891, 10, -4 }, { 9557, 10, -4 }, { -1433, 10, -3 }, { 947, 10, -4 }, { 521, 10, -3 }, { 1223, 10, -4 }, { 1524, 10, -4 }, { 6648, 10, -4 }, { -10605, 10, -4 }, { 10675, 10, -4 }, { -6854, 10, -4 }, { -13505, 10, -4 }, { 11598, 10, -4 }, { -6019, 10, -4 }, { 19533, 10, -4 }, { -23087, 10, -4 }, { 18803, 10, -4 }, { -23889, 10, -4 }, { 9068, 10, -4 }, { -8431, 10, -4 }, { 3396, 10, -4 }, { 2583, 10, -4 }, { 15961, 10, -4 }, { -6729, 10, -4 }, { 794, 10, -4 }, { 10941, 10, -4 }, { 3231, 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 "0433610300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 306618, 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 { 35581, 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 { "10354089 29 16950282901573114457", "10968037 39 11384110843874678893", "11089746 13 18410007750260348005", "11401426 45 14979956982198224622", "11796584 16 18272654566879736358", "12236239 1 18114183051485013991", "12516196 113 7925910370491675647", "12596602 18 18040721411163389089", "12714333 28 16630527323871940045", "13167372 99 18341615876212824185", "13533116 47 18188205408039938034", "13675066 3 17894631495492075558", "13685833 64 10737285745118583037", "13836976 161 14692571035134799949", "13968360 50 16271931475996382629", "14123256 10 15123509203620805389", "1420 363 14418135110669475443", "14251718 22 10375870771162543735", "14251764 18 18187364345900178886", "14251764 46 14417853640040440579", "15048467 5 18410573993746673480", "15475509 35 11603086327967103492", "15537594 2 13984660373564504825", "17834076 25 16950284005500950865", "19141452 34 17894912970627606986", "20157964 124 17918278636120080366", "20281389 69 18408322177481502625", "20645477 70 15984554295398714301", "21150785 3 11743834768314079137", "21267235 1 15213295297438382922", "212847 35 18202844370133998128", "21315764 268 18409725162508027077", "22224240 67 15936411164963949305", "23402539 116 18202278130493987095", "23402655 69 15913334572318497389", "23522609 53 11964243861688539183", "23536379 177 18411700988902039659", "23559900 14 18411417358400099850", "23622692 88 16443067210049787019", "246663 6 14707207691358670544", "300161 21 18261105284383461747", "33382 64 11025784392958712652", "3545911 37 17967251983991754315", "4072396 5 16702299019191014006", "4073 2 18041002898714005762", "4325135 7 9871744698174550530", "5104073 3 18041275585923339219", "542803 24 18260265265630800607", "59755656 215 18261678069026449303", "59755656 520 18334852832051890719", "7495541 125 17703226355097160434", "8272917 22 18272373058022939078" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35282, 10, -2 }, { 1673, 10, -2 }, { 131, 10, -2 }, { 99, 10, -2 }, { 1971, 10, -2 }, { 3, 10, -1 }, { 2, 10, -1 }, { 493, 10, -2 }, { -177, 10, -2 }, { -26, 10, -2 }, { -16, 10, -2 }, { -56, 10, -2 }, { -1, 10, -2 }, { -13, 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 { 712101, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2055, 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, 79, 138, 139, 146, 99, 13, 11, 135, 123, 45, 105, 119, 56, 142, 97, 78, 43, 100, 76, 94, 95, 93, 35, 82, 131, 92, 6, 96, 2, 20, 106, 71, 145, 68, 59, 113, 83, 124, 65, 140, 44, 19, 107, 86, 63, 129, 40, 10, 67, 41, 18, 47, 89, 121, 112, 98, 80, 53, 85, 101, 120, 33, 134, 26, 55, 24, 46, 69, 111, 14, 9, 66, 4, 64, 110, 50, 77, 103, 60, 30, 136, 90, 91, 74, 115, 49, 21, 23, 31, 118, 73, 3, 137, 117, 128, 81, 5, 27, 72, 25, 48, 22, 58, 38, 54, 104, 37, 108, 87, 17, 62, 52, 15, 127, 42, 133, 8, 36, 125, 7, 84, 116, 143, 57, 75, 102, 51, 16, 144, 132, 70, 34, 114, 130, 122, 28, 61, 32, 126, 109, 141, 39, 12, 29, 88 } } } } }, 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", "10 0.45", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "17 0.66", "2 -0.65", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "38 0.5", "4 0.14", "5 0.06", "6 -0.14", "7 -0.14", "8 0.2", "9 0.06" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 16 hydrophobe", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 17 anion", "6 6 7 11 12 13 14 rings" } } }, count { heavy-atom 18, 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 3 } } }