PC-Compounds ::= { { id { id cid 44233562 }, 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 }, element { f, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26 }, aid2 { 13, 19, 20, 10, 14, 17, 18, 20, 25, 32, 18, 34, 35, 23, 26, 10, 11, 13, 17, 12, 27, 15, 20, 16, 18, 19, 16, 28, 29, 30, 21, 22, 23, 24, 31, 33, 26, 36, 37, 38, 39, 40 }, order { single, double, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, 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 }, conformers { { x { { -17069, 10, -4 }, { 42828, 10, -4 }, { -51277, 10, -4 }, { 8435, 10, -4 }, { 13799, 10, -4 }, { -30021, 10, -4 }, { 36914, 10, -4 }, { 34165, 10, -4 }, { -14769, 10, -4 }, { -1345, 10, -4 }, { -20266, 10, -4 }, { -33202, 10, -4 }, { -22209, 10, -4 }, { 20944, 10, -4 }, { -40642, 10, -4 }, { -35147, 10, -4 }, { 1289, 10, -4 }, { 23578, 10, -4 }, { 31349, 10, -4 }, { -38948, 10, -4 }, { 28813, 10, -4 }, { 19203, 10, -4 }, { 35962, 10, -4 }, { 17065, 10, -4 }, { -34188, 10, -4 }, { 24738, 10, -4 }, { -14411, 10, -4 }, { -50723, 10, -4 }, { -40932, 10, -4 }, { -6474, 10, -4 }, { 13433, 10, -4 }, { -20104, 10, -4 }, { 43571, 10, -4 }, { 38397, 10, -4 }, { 43352, 10, -4 }, { 9668, 10, -4 }, { -2631, 10, -3 }, { -35627, 10, -4 }, { -4354, 10, -3 }, { 23467, 10, -4 } }, y { { -32855, 10, -4 }, { -6498, 10, -4 }, { 15948, 10, -4 }, { -8438, 10, -4 }, { -32362, 10, -4 }, { 24915, 10, -4 }, { -26867, 10, -4 }, { 3337, 10, -3 }, { -13261, 10, -4 }, { -17078, 10, -4 }, { -1399, 10, -4 }, { 231, 10, -3 }, { -21416, 10, -4 }, { -1197, 10, -3 }, { -5846, 10, -4 }, { -17709, 10, -4 }, { -2883, 10, -3 }, { -23721, 10, -4 }, { -2509, 10, -4 }, { 14673, 10, -4 }, { 12176, 10, -4 }, { 18373, 10, -4 }, { 20049, 10, -4 }, { 3206, 10, -3 }, { 37843, 10, -4 }, { 39044, 10, -4 }, { 4612, 10, -4 }, { -3119, 10, -4 }, { -24058, 10, -4 }, { -35855, 10, -4 }, { 12893, 10, -4 }, { 2382, 10, -3 }, { 15837, 10, -4 }, { -35625, 10, -4 }, { -19293, 10, -4 }, { 37112, 10, -4 }, { 41793, 10, -4 }, { 44485, 10, -4 }, { 36973, 10, -4 }, { 4974, 10, -3 } }, z { { 15086, 10, -4 }, { 3955, 10, -4 }, { -5479, 10, -4 }, { 1339, 10, -4 }, { -1228, 10, -3 }, { -7818, 10, -4 }, { -12377, 10, -4 }, { 12873, 10, -4 }, { 1804, 10, -4 }, { -203, 10, -3 }, { -3054, 10, -4 }, { 615, 10, -4 }, { 10332, 10, -4 }, { -2226, 10, -4 }, { 914, 10, -3 }, { 14, 10, -1 }, { -8718, 10, -4 }, { -8914, 10, -4 }, { 1502, 10, -4 }, { -4456, 10, -4 }, { 2546, 10, -4 }, { -5364, 10, -4 }, { 11429, 10, -4 }, { -4166, 10, -4 }, { -12757, 10, -4 }, { 5017, 10, -4 }, { -9968, 10, -4 }, { 12154, 10, -4 }, { 20646, 10, -4 }, { -11535, 10, -4 }, { -12754, 10, -4 }, { -5982, 10, -4 }, { 17926, 10, -4 }, { -17243, 10, -4 }, { -14297, 10, -4 }, { -10271, 10, -4 }, { -19212, 10, -4 }, { -42, 10, -2 }, { -18341, 10, -4 }, { 6323, 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 "02A2F35A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 892653, 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 { 50747, 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 17697615624585732081", "10670039 82 17831590043227224356", "10871710 139 17042329913172228308", "1100329 8 15743600393532249998", "11221954 11 18408602586815304163", "11370993 70 18340196496515941745", "12100795 323 18265607869655297837", "12422481 6 18196344092684261992", "12633257 1 18114729465339494976", "12769317 202 17539396640658536717", "13122387 1 17545034905815019893", "13140716 1 18338804540522471498", "13402501 40 18192146005947484620", "13583140 156 17678991998225137162", "14026960 21 18194409007014733059", "14251764 38 18409722976537835317", "14466204 15 18336256835063954370", "14725015 67 18189324689713400545", "14790565 3 18048034366527932492", "14866123 147 16031272239083635307", "15081414 286 18201168654906119966", "15351339 4 17181927749325887993", "15806764 133 18196679365440250087", "1601671 61 18411987957932959238", "17093844 170 17977657620234839084", "17974551 9 17458896025062517371", "20567600 299 18200022950240904868", "20621476 13 18267861688098096948", "20681677 76 18410015425087688247", "21133410 62 17037837846097654545", "21304303 172 15669269018560320515", "21475661 188 18335977601806749793", "21860390 5 18129102216834126604", "23227448 37 18411697691010773695", "23559900 14 18340488872272468099", "238918 7 18267562672754712608", "3187 122 17751921561045007461", "469060 322 17187286210416660250", "474 4 18343016666742369659", "5081480 168 17628947571577478606", "508706 21 18115305558294178069", "5252454 2 17769666621749253960", "9709674 26 18410294709620158231", "9862522 239 18123735706890622096" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49115, 10, -2 }, { 87, 10, -1 }, { 541, 10, -2 }, { 123, 10, -2 }, { 336, 10, -2 }, { 259, 10, -2 }, { -13, 10, -2 }, { 447, 10, -2 }, { -11, 10, -1 }, { -153, 10, -2 }, { 1, 10, 0 }, { 2, 10, -1 }, { -21, 10, -2 }, { 359, 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 { 1081759, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2649, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 142, 96, 133, 154, 20, 158, 162, 68, 48, 127, 143, 59, 52, 8, 82, 137, 148, 88, 54, 97, 165, 46, 122, 14, 42, 69, 114, 124, 106, 18, 139, 155, 146, 49, 86, 66, 136, 2, 123, 157, 85, 93, 160, 53, 145, 74, 138, 56, 27, 120, 149, 17, 131, 9, 110, 39, 100, 94, 31, 163, 78, 161, 87, 134, 37, 150, 44, 141, 95, 144, 43, 152, 159, 104, 130, 84, 164, 101, 22, 55, 30, 118, 153, 28, 132, 103, 65, 151, 36, 38, 58, 112, 25, 32, 75, 80, 12, 156, 72, 35, 13, 121, 147, 70, 40, 6, 62, 76, 15, 105, 33, 57, 128, 129, 10, 23, 41, 26, 98, 108, 92, 61, 5, 50, 83, 11, 111, 102, 140, 64, 115, 4, 125, 24, 107, 21, 63, 60, 7, 51, 3, 77, 126, 109, 81, 116, 89, 99, 67, 45, 79, 135, 119, 34, 91, 47, 113, 71, 16, 73, 117, 90, 29, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.19", "10 0.31", "11 -0.15", "12 0.09", "13 0.19", "14 0.4", "15 -0.15", "16 -0.15", "17 0.16", "18 0.41", "19 0.4", "2 -0.57", "20 0.54", "21 0.09", "22 -0.15", "23 0.16", "24 -0.15", "25 0.3", "26 0.16", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.4", "35 0.4", "36 0.15", "4 -0.62", "40 0.15", "5 -0.62", "6 -0.73", "7 -0.9", "8 -0.62" } }, { 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 { 5, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "3 5 7 18 cation", "6 4 5 10 14 17 18 rings", "6 8 21 22 23 24 26 rings", "6 9 11 12 13 15 16 rings" } } }, count { heavy-atom 26, 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 8 } } }