PC-Compounds ::= { { id { id cid 9586790 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 13, 15, 15, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 5, 14, 14, 15, 20, 16, 16, 31, 32, 9, 10, 13, 11, 12, 14, 11, 21, 12, 22, 23, 24, 25, 26, 16, 17, 18, 27, 19, 28, 20, 29, 30 }, order { single, single, single, double, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 2, right 16, rtop 15, rbottom 6, 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 }, conformers { { x { { 28542, 10, -4 }, { 1246, 10, -4 }, { 7083, 10, -4 }, { -43443, 10, -4 }, { -11769, 10, -4 }, { -17532, 10, -4 }, { 50467, 10, -4 }, { 24135, 10, -4 }, { 46372, 10, -4 }, { 41396, 10, -4 }, { 33206, 10, -4 }, { 2823, 10, -3 }, { 64546, 10, -4 }, { 10279, 10, -4 }, { -34973, 10, -4 }, { -20543, 10, -4 }, { -38065, 10, -4 }, { -51603, 10, -4 }, { -61065, 10, -4 }, { -56509, 10, -4 }, { 53476, 10, -4 }, { 44461, 10, -4 }, { 21291, 10, -4 }, { 71463, 10, -4 }, { 67664, 10, -4 }, { 65542, 10, -4 }, { -30762, 10, -4 }, { -54777, 10, -4 }, { -7167, 10, -3 }, { -63485, 10, -4 }, { -24768, 10, -4 }, { -7902, 10, -4 } }, y { { 24063, 10, -4 }, { -2694, 10, -4 }, { 17494, 10, -4 }, { -12076, 10, -4 }, { 2165, 10, -4 }, { -18829, 10, -4 }, { -6454, 10, -4 }, { 2407, 10, -4 }, { 5181, 10, -4 }, { -13658, 10, -4 }, { 9612, 10, -4 }, { -9228, 10, -4 }, { -11189, 10, -4 }, { 6644, 10, -4 }, { -279, 10, -3 }, { -655, 10, -3 }, { 9309, 10, -4 }, { 12299, 10, -4 }, { 3114, 10, -4 }, { -882, 10, -3 }, { 10759, 10, -4 }, { -22744, 10, -4 }, { -14939, 10, -4 }, { -2751, 10, -4 }, { -16889, 10, -4 }, { -17582, 10, -4 }, { 1652, 10, -3 }, { 21767, 10, -4 }, { 5232, 10, -4 }, { -16317, 10, -4 }, { -2525, 10, -3 }, { -21808, 10, -4 } }, z { { -13284, 10, -4 }, { -129, 10, -4 }, { 9197, 10, -4 }, { -5391, 10, -4 }, { 1784, 10, -4 }, { -7886, 10, -4 }, { 199, 10, -4 }, { 2712, 10, -4 }, { -6314, 10, -4 }, { 797, 10, -3 }, { -5057, 10, -4 }, { 9227, 10, -4 }, { -1127, 10, -4 }, { 4324, 10, -4 }, { -952, 10, -4 }, { -2381, 10, -4 }, { 4521, 10, -4 }, { 5593, 10, -4 }, { 1181, 10, -4 }, { -4185, 10, -4 }, { -12377, 10, -4 }, { 13087, 10, -4 }, { 15344, 10, -4 }, { -2092, 10, -4 }, { 7691, 10, -4 }, { -9955, 10, -4 }, { 798, 10, -3 }, { 9859, 10, -4 }, { 1919, 10, -4 }, { -7772, 10, -4 }, { -10948, 10, -4 }, { -9022, 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 "0092486600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 601618, 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 { 30446, 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 { "11646440 116 16845579729412456483", "12107183 9 17688024211337339729", "12166972 35 18341896302753414529", "12236239 1 18411702088439930616", "12516196 113 17775563139558345936", "12730499 353 16081374046714213112", "13167823 11 18409165545464512363", "13590594 115 18041284274996632924", "14251752 14 18410290268281199593", "14251764 18 18343302582794216673", "15183329 4 18409730642653311175", "17834072 33 18334857242544830091", "17844677 252 18040722467688446349", "18681886 176 18342735243669101274", "19489759 90 16845291623116724467", "20612939 158 18113623412782819996", "20645477 70 18260546702037585050", "21033648 29 16370992045115912125", "21267235 1 18411986853340588507", "221357 26 17748821904269003868", "22224240 67 11959721656626098174", "23402539 116 17775560936488120533", "23536379 177 18410575076078458256", "23559900 14 17845925338010782649", "26918003 58 13183017440890289023", "29717793 49 18343026579911777094", "3004659 81 18411138030891251642", "4073 2 17676776473451877298", "4214541 1 18413107264711613529", "4463277 17 18342737416759074608", "46194498 28 16805326591792915734", "465052 167 18343024423231903286", "5104073 3 18130789018464599259", "522135 26 18187081763111867816", "5281201 14 17458339728308686804", "5385378 56 17488477282413871255", "542803 24 18260267451779645323", "54446538 1 18334858316408311245", "559249 180 18272649030719243023", "59755656 215 17917717846989266670", "59755656 520 17967532385686038483", "9981440 41 17256522448996281449" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38678, 10, -2 }, { 1577, 10, -2 }, { 178, 10, -2 }, { 93, 10, -2 }, { 69, 10, -1 }, { 61, 10, -2 }, { 2, 10, -2 }, { -28, 10, -1 }, { 73, 10, -2 }, { -11, 10, -1 }, { 34, 10, -2 }, { -2, 10, -1 }, { 14, 10, -2 }, { -155, 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 { 820518, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2163, 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, 91, 135, 8, 216, 42, 82, 184, 229, 222, 153, 10, 193, 228, 204, 111, 84, 155, 102, 41, 224, 117, 166, 4, 52, 75, 223, 79, 146, 225, 136, 219, 12, 129, 80, 167, 63, 45, 128, 215, 115, 217, 154, 189, 113, 58, 209, 64, 140, 59, 124, 68, 168, 54, 144, 9, 200, 46, 89, 231, 165, 149, 105, 5, 98, 27, 134, 119, 43, 108, 11, 97, 48, 159, 163, 186, 112, 161, 13, 199, 190, 73, 53, 34, 176, 157, 207, 96, 66, 138, 62, 160, 2, 187, 50, 172, 188, 23, 142, 71, 61, 210, 24, 125, 19, 169, 14, 173, 106, 121, 76, 35, 123, 78, 126, 203, 90, 230, 101, 65, 69, 221, 3, 191, 131, 16, 74, 56, 179, 104, 116, 183, 22, 70, 30, 72, 21, 25, 6, 227, 171, 206, 151, 137, 114, 107, 141, 44, 26, 38, 39, 88, 148, 51, 120, 29, 103, 87, 122, 17, 33, 32, 182, 92, 218, 37, 152, 36, 60, 40, 86, 83, 28, 201, 212, 93, 67, 77, 99, 192, 147, 181, 55, 7, 156, 81, 150, 15, 208, 139, 20, 85, 213, 127, 220, 49, 31, 178, 175, 202, 133, 109, 226, 18, 47, 164, 132, 205, 130, 100, 95, 170, 57, 180, 118, 145, 197, 110, 195, 177, 174, 94, 194, 196, 214, 143, 162, 198, 158, 185, 211 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.15", "11 0.18", "12 -0.15", "13 0.14", "14 0.63", "15 0.4", "16 0.41", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.09", "20 0.16", "21 0.15", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.4", "32 0.4", "4 -0.62", "5 -0.51", "6 -0.85", "7 -0.14", "8 0.09", "9 -0.15" } }, { 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 { 4, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 5 6 16 cation", "6 4 15 17 18 19 20 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 20, 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 2 } } }