PC-Compounds ::= { { id { id cid 51923846 }, 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 }, element { s, s, o, o, o, o, n, 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 }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 8, 10, 11, 23, 19, 24, 18, 36, 25, 25, 9, 10, 9, 16, 17, 11, 13, 13, 14, 15, 26, 18, 27, 20, 28, 21, 29, 22, 30, 19, 20, 31, 22, 32, 33, 25, 34, 35, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 2, lbottom 10, right 13, rtop 26, rbottom 12, parity opposite, type planar } }, 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 }, conformers { { x { { -5911, 10, -4 }, { -29071, 10, -4 }, { 51328, 10, -4 }, { 3351, 10, -3 }, { -50935, 10, -4 }, { -57679, 10, -4 }, { -10906, 10, -4 }, { -4989, 10, -4 }, { -7993, 10, -4 }, { -10114, 10, -4 }, { -12427, 10, -4 }, { 11251, 10, -4 }, { -2921, 10, -4 }, { 15764, 10, -4 }, { 20193, 10, -4 }, { -1835, 10, -4 }, { -7826, 10, -4 }, { 29221, 10, -4 }, { 38163, 10, -4 }, { 33648, 10, -4 }, { -1741, 10, -4 }, { -4696, 10, -4 }, { -34666, 10, -4 }, { 59796, 10, -4 }, { -49163, 10, -4 }, { -5517, 10, -4 }, { 8797, 10, -4 }, { 16816, 10, -4 }, { 482, 10, -4 }, { -10118, 10, -4 }, { 40011, 10, -4 }, { 675, 10, -4 }, { -4573, 10, -4 }, { -33907, 10, -4 }, { -28933, 10, -4 }, { 25956, 10, -4 }, { 60346, 10, -4 }, { 56898, 10, -4 }, { 69894, 10, -4 } }, y { { -13692, 10, -4 }, { 14434, 10, -4 }, { 9917, 10, -4 }, { 14633, 10, -4 }, { 32, 10, -1 }, { 14378, 10, -4 }, { -1014, 10, -3 }, { -27478, 10, -4 }, { -23602, 10, -4 }, { -4022, 10, -4 }, { 9747, 10, -4 }, { 17167, 10, -4 }, { 19724, 10, -4 }, { 171, 10, -2 }, { 14802, 10, -4 }, { -40768, 10, -4 }, { -33393, 10, -4 }, { 1467, 10, -3 }, { 12304, 10, -4 }, { 12369, 10, -4 }, { -50258, 10, -4 }, { -46641, 10, -4 }, { 17411, 10, -4 }, { 7594, 10, -4 }, { 21742, 10, -4 }, { 30138, 10, -4 }, { 18943, 10, -4 }, { 14837, 10, -4 }, { -43664, 10, -4 }, { -30676, 10, -4 }, { 10614, 10, -4 }, { -606, 10, -2 }, { -5416, 10, -3 }, { 8329, 10, -4 }, { 25428, 10, -4 }, { 16443, 10, -4 }, { 16375, 10, -4 }, { -1465, 10, -4 }, { 5879, 10, -4 } }, z { { 18677, 10, -4 }, { 10915, 10, -4 }, { -4181, 10, -4 }, { -24991, 10, -4 }, { 2896, 10, -4 }, { -10026, 10, -4 }, { -6376, 10, -4 }, { 8364, 10, -4 }, { -4729, 10, -4 }, { 5209, 10, -4 }, { 74, 10, -2 }, { 3895, 10, -4 }, { 6793, 10, -4 }, { -9303, 10, -4 }, { 14337, 10, -4 }, { 11625, 10, -4 }, { -149, 10, -2 }, { -12061, 10, -4 }, { -1621, 10, -4 }, { 11578, 10, -4 }, { 1373, 10, -4 }, { -11725, 10, -4 }, { -5933, 10, -4 }, { 7059, 10, -4 }, { -4275, 10, -4 }, { 8527, 10, -4 }, { -17454, 10, -4 }, { 24673, 10, -4 }, { 21828, 10, -4 }, { -25165, 10, -4 }, { 20183, 10, -4 }, { 3682, 10, -4 }, { -19568, 10, -4 }, { -11989, 10, -4 }, { -10687, 10, -4 }, { -30844, 10, -4 }, { 13583, 10, -4 }, { 12492, 10, -4 }, { 3185, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03184B8600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 763465, 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 { 45797, 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 { "10190108 129 18339078315841463503", "10721379 63 17839188407224680105", "11488393 25 17829876651754408429", "12156800 1 15838408373512779566", "12160290 23 18053680332264333299", "12363563 72 17476076204075187370", "12553582 1 17331134196076887730", "12788726 201 17902232544066216063", "13257819 37 18262537982082904437", "133893 2 17904778678078627417", "13681431 1 17690002237108632849", "13968360 50 18336818694322347181", "14114207 22 18043803192038048146", "15439362 3 18048314449328240121", "15775530 1 17483104235013192073", "15961568 22 17257930395611748586", "16752209 62 18265327485868649729", "1813 80 17045440410066541786", "19311894 1 17696174182998397279", "20197701 30 18410290298593767137", "20567600 347 18409448042880627957", "20602899 9 18343869930725967625", "21344244 246 18270398261539576919", "22956985 138 18044955484250140611", "23366157 5 17974857159987359353", "23598288 3 17824840055080275880", "23728640 28 18339084890571094266", "38695281 34 18339074900350387427", "4015057 19 17060061479870400672", "4017518 198 18341614768565131134", "404807 78 17899393545969350583", "44802255 64 18042141954353245164", "5223283 242 17047087470317659767", "5385378 56 18195816167783216985", "59025328 239 16261767899705278967", "59755656 520 18411688894247923125", "6669772 16 18342459192782807654", "81228 2 17836928172100156449" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49373, 10, -2 }, { 891, 10, -2 }, { 605, 10, -2 }, { 166, 10, -2 }, { 325, 10, -2 }, { 1052, 10, -2 }, { 27, 10, -2 }, { -1212, 10, -2 }, { 167, 10, -2 }, { -528, 10, -2 }, { 73, 10, -2 }, { 63, 10, -2 }, { 24, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1044923, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2787, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 125, 94, 61, 43, 55, 118, 79, 103, 73, 117, 68, 27, 102, 78, 131, 106, 46, 91, 97, 126, 26, 92, 127, 99, 133, 107, 110, 63, 71, 60, 120, 93, 67, 45, 56, 36, 37, 113, 96, 109, 38, 82, 128, 84, 129, 89, 132, 75, 122, 101, 48, 44, 121, 72, 47, 105, 123, 32, 81, 59, 57, 29, 108, 64, 23, 77, 19, 31, 34, 111, 20, 112, 119, 130, 39, 80, 69, 52, 116, 62, 83, 88, 86, 50, 11, 95, 18, 25, 70, 65, 114, 104, 100, 41, 87, 74, 54, 76, 16, 51, 12, 42, 33, 21, 85, 10, 58, 53, 28, 115, 9, 6, 22, 40, 124, 15, 8, 35, 49, 13, 66, 7, 98, 17, 30, 5, 24, 90, 3, 4, 14, 1 } } } } }, 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 -0.08", "10 0.33", "11 0.15", "12 0.03", "13 -0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.33", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.12", "24 0.28", "25 0.91", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "36 0.45", "4 -0.53", "5 -0.9", "6 -0.9", "7 -0.57", "8 0.04", "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 { 6, 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 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 5 6 25 anion", "5 1 7 8 9 10 rings", "6 12 14 15 18 19 20 rings", "6 8 9 16 17 21 22 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }