PC-Compounds ::= { { id { id cid 55312004 }, 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 }, element { f, o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 21, 13, 24, 27, 25, 28, 10, 13, 30, 7, 8, 14, 20, 9, 20, 11, 12, 29, 15, 16, 31, 32, 33, 14, 34, 35, 18, 36, 19, 37, 20, 22, 23, 21, 38, 21, 39, 24, 40, 26, 41, 25, 26, 42, 43, 44, 45, 46, 47, 48 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 11, bottom 12, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 74759, 10, -4 }, { 16471, 10, -4 }, { -64112, 10, -4 }, { -71803, 10, -4 }, { 32298, 10, -4 }, { -1408, 10, -4 }, { -11472, 10, -4 }, { -3814, 10, -4 }, { -16282, 10, -4 }, { 42544, 10, -4 }, { 51208, 10, -4 }, { 50708, 10, -4 }, { 20015, 10, -4 }, { 11252, 10, -4 }, { 56237, 10, -4 }, { 54136, 10, -4 }, { -33744, 10, -4 }, { 64196, 10, -4 }, { 62091, 10, -4 }, { -20572, 10, -4 }, { 67122, 10, -4 }, { -42678, 10, -4 }, { -37605, 10, -4 }, { -55473, 10, -4 }, { -59334, 10, -4 }, { -504, 10, -2 }, { -59385, 10, -4 }, { -74955, 10, -4 }, { 37336, 10, -4 }, { 34422, 10, -4 }, { 56035, 10, -4 }, { 58153, 10, -4 }, { 44208, 10, -4 }, { 921, 10, -3 }, { 16501, 10, -4 }, { 54041, 10, -4 }, { 50483, 10, -4 }, { 68116, 10, -4 }, { 64399, 10, -4 }, { -39284, 10, -4 }, { -30896, 10, -4 }, { -52709, 10, -4 }, { -67542, 10, -4 }, { -57124, 10, -4 }, { -5096, 10, -3 }, { -74748, 10, -4 }, { -68592, 10, -4 }, { -8524, 10, -3 } }, y { { 26723, 10, -4 }, { -6872, 10, -4 }, { 19007, 10, -4 }, { -61, 10, -2 }, { -14875, 10, -4 }, { -109, 10, -3 }, { -8061, 10, -4 }, { 11884, 10, -4 }, { 13762, 10, -4 }, { -18134, 10, -4 }, { -6116, 10, -4 }, { -30167, 10, -4 }, { -9469, 10, -4 }, { -7177, 10, -4 }, { -4283, 10, -4 }, { 3142, 10, -4 }, { -297, 10, -4 }, { 6808, 10, -4 }, { 14236, 10, -4 }, { 1667, 10, -4 }, { 16068, 10, -4 }, { 10396, 10, -4 }, { -12898, 10, -4 }, { 8489, 10, -4 }, { -4111, 10, -4 }, { -14804, 10, -4 }, { 3155, 10, -3 }, { -1928, 10, -3 }, { -21018, 10, -4 }, { -1618, 10, -3 }, { -27999, 10, -4 }, { -3305, 10, -3 }, { -38792, 10, -4 }, { -16768, 10, -4 }, { -696, 10, -4 }, { -11428, 10, -4 }, { 1904, 10, -4 }, { 8238, 10, -4 }, { 21432, 10, -4 }, { 20027, 10, -4 }, { -21446, 10, -4 }, { -24854, 10, -4 }, { 38753, 10, -4 }, { 31134, 10, -4 }, { 35278, 10, -4 }, { -26483, 10, -4 }, { -22341, 10, -4 }, { -1904, 10, -3 } }, z { { 11917, 10, -4 }, { 5678, 10, -4 }, { 3406, 10, -4 }, { 12506, 10, -4 }, { -9323, 10, -4 }, { -14809, 10, -4 }, { -935, 10, -3 }, { -17154, 10, -4 }, { -13007, 10, -4 }, { 329, 10, -4 }, { 3427, 10, -4 }, { -4342, 10, -4 }, { -5793, 10, -4 }, { -17961, 10, -4 }, { 16308, 10, -4 }, { -6587, 10, -4 }, { -3041, 10, -4 }, { 19174, 10, -4 }, { -3719, 10, -4 }, { -8405, 10, -4 }, { 9161, 10, -4 }, { -2393, 10, -4 }, { 1528, 10, -4 }, { 2824, 10, -4 }, { 7394, 10, -4 }, { 6747, 10, -4 }, { -147, 10, -3 }, { 16957, 10, -4 }, { 9556, 10, -4 }, { -19177, 10, -4 }, { -13674, 10, -4 }, { 3157, 10, -4 }, { -6182, 10, -4 }, { -22844, 10, -4 }, { -25066, 10, -4 }, { 24195, 10, -4 }, { -16743, 10, -4 }, { 292, 10, -2 }, { -11518, 10, -4 }, { -6048, 10, -4 }, { 1172, 10, -4 }, { 10107, 10, -4 }, { -242, 10, -4 }, { -1218, 10, -3 }, { 4454, 10, -4 }, { 8708, 10, -4 }, { 25331, 10, -4 }, { 20707, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034BFE8400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 77678, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40601, 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 { "10 15 18413108376680927267", "10554248 39 16845002395455078340", "11719270 70 13767922421067623664", "11991303 11 15051437341116673509", "12166972 35 9583227370699730991", "12342043 65 18120097178703205998", "125118 31 18201157646182702232", "12516196 113 17967818249385569727", "12596602 18 18410014295358010275", "13533116 47 14201401578026400846", "13668630 136 11530481108492159064", "13782708 43 11458719308619895325", "14251757 52 16128658569999782402", "14341114 176 18341897368136925102", "14461889 52 18260833726170136290", "14840074 17 16415759730023555080", "15119646 104 13840260351720710216", "15183329 4 10880001263329045598", "15188451 53 14345781752689033180", "15326921 28 17243845759345299181", "15510800 12 13262671475503888832", "15575132 122 15841559539435704769", "1577012 14 14548736192590916639", "190975 80 17822012050859483730", "1979834 28 18409731755820176070", "2026 5 12251899300501380729", "21033648 29 17845667945743719461", "21130935 74 18335143042596579227", "21136928 126 14667254333667737272", "21521239 73 8934993763731489196", "22149856 69 18261690181213506115", "2215653 11 10159700218395184604", "22224240 67 18272089422298071799", "23081809 10 17060326405857688574", "312425 54 18041279867984880787", "3383291 50 17458920326884764411", "3663271 9 18187363216228743994", "38570 142 13830140489848839031", "397830 11 18410011035266770647", "4258327 124 17060325332770193725", "4340502 62 18333446548121568738", "5104073 3 18262511482145198290", "5364581 5 18339078319160608121", "54076057 127 18131075927087206894", "54076057 255 16271927155882086594", "59682541 35 18113899416234790208", "59682541 52 10015591601413732004", "6126387 218 17385996287834966031", "8988823 20 14345799366518953694", "9689198 14 16702028616317991962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52644, 10, -2 }, { 2432, 10, -2 }, { 26, 10, -1 }, { 158, 10, -2 }, { 151, 10, -2 }, { 61, 10, -2 }, { -13, 10, -2 }, { 532, 10, -2 }, { -1347, 10, -2 }, { -1, 10, -2 }, { -22, 10, -2 }, { -94, 10, -2 }, { -3, 10, -2 }, { 295, 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 { 1125935, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2942, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 136, 130, 27, 48, 142, 65, 84, 86, 168, 125, 8, 29, 133, 159, 25, 139, 154, 45, 124, 107, 151, 83, 11, 36, 7, 111, 68, 114, 132, 169, 46, 98, 74, 60, 64, 41, 5, 43, 12, 2, 91, 32, 92, 80, 49, 89, 150, 143, 24, 167, 140, 120, 95, 164, 55, 16, 52, 26, 50, 100, 115, 153, 33, 96, 149, 135, 93, 81, 58, 71, 40, 28, 53, 57, 165, 129, 56, 66, 42, 160, 161, 79, 1, 119, 72, 137, 102, 155, 141, 131, 47, 31, 162, 157, 44, 148, 127, 152, 19, 73, 163, 145, 156, 118, 109, 21, 104, 147, 82, 76, 39, 122, 85, 6, 37, 54, 38, 22, 90, 106, 70, 63, 62, 15, 146, 110, 128, 17, 30, 9, 34, 112, 14, 20, 35, 138, 69, 4, 51, 87, 121, 99, 23, 166, 78, 61, 59, 113, 134, 13, 105, 88, 108, 116, 126, 67, 94, 75, 77, 158, 117, 144, 97, 123, 101, 103, 18, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.19", "10 0.44", "11 -0.14", "13 0.57", "14 0.32", "15 -0.15", "16 -0.15", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.46", "21 0.19", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 -0.15", "27 0.28", "28 0.28", "3 -0.36", "30 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "5 -0.73", "6 0.58", "7 -0.71", "8 -0.42", "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 { 8, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 7 9 20 cation", "5 6 7 8 9 20 rings", "6 11 15 16 18 19 21 rings", "6 17 22 23 24 25 26 rings" } } }, count { heavy-atom 28, 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 } } }