PC-Compounds ::= { { id { id cid 23033469 }, 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, 49, 50, 51, 52, 53 }, element { cl, s, o, o, o, o, o, n, n, n, c, c, c, c, 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, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 28, 28, 29, 30, 31, 31, 32, 32 }, aid2 { 33, 30, 33, 15, 46, 16, 10, 29, 27, 51, 27, 11, 14, 16, 19, 23, 25, 26, 12, 15, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 17, 20, 21, 19, 20, 24, 22, 43, 22, 44, 45, 24, 27, 47, 26, 48, 49, 28, 29, 50, 30, 31, 32, 52, 33, 53 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 15, below 34, 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, 49, 50, 51, 52, 53 }, conformers { { x { { 69796, 10, -4 }, { 57751, 10, -4 }, { -70253, 10, -4 }, { -51637, 10, -4 }, { 43696, 10, -4 }, { 823, 10, -3 }, { 24242, 10, -4 }, { -43384, 10, -4 }, { 5582, 10, -4 }, { 36283, 10, -4 }, { -55567, 10, -4 }, { -50881, 10, -4 }, { -39497, 10, -4 }, { -32697, 10, -4 }, { -66413, 10, -4 }, { -42525, 10, -4 }, { -29655, 10, -4 }, { -14895, 10, -4 }, { -5441, 10, -4 }, { -2726, 10, -3 }, { -20078, 10, -4 }, { -7743, 10, -4 }, { 3428, 10, -4 }, { -9159, 10, -4 }, { 17705, 10, -4 }, { 2752, 10, -3 }, { 12881, 10, -4 }, { 28662, 10, -4 }, { 39063, 10, -4 }, { 4465, 10, -3 }, { 4075, 10, -3 }, { 48616, 10, -4 }, { 5823, 10, -3 }, { -59222, 10, -4 }, { -46914, 10, -4 }, { -58782, 10, -4 }, { -43534, 10, -4 }, { -32688, 10, -4 }, { -25216, 10, -4 }, { -27952, 10, -4 }, { -62836, 10, -4 }, { -75232, 10, -4 }, { -34787, 10, -4 }, { -22088, 10, -4 }, { -367, 10, -4 }, { -7388, 10, -3 }, { -13878, 10, -4 }, { 14983, 10, -4 }, { 21831, 10, -4 }, { 22837, 10, -4 }, { 14847, 10, -4 }, { 3267, 10, -3 }, { 47239, 10, -4 } }, y { { 46658, 10, -4 }, { 19622, 10, -4 }, { 4963, 10, -4 }, { -844, 10, -4 }, { -699, 10, -3 }, { -4923, 10, -3 }, { -44458, 10, -4 }, { 15595, 10, -4 }, { -24256, 10, -4 }, { -18338, 10, -4 }, { 23705, 10, -4 }, { 36913, 10, -4 }, { 3266, 10, -3 }, { 21587, 10, -4 }, { 16987, 10, -4 }, { 403, 10, -3 }, { -3062, 10, -4 }, { -19704, 10, -4 }, { -16277, 10, -4 }, { -12949, 10, -4 }, { 179, 10, -4 }, { -639, 10, -3 }, { -32584, 10, -4 }, { -30004, 10, -4 }, { -23886, 10, -4 }, { -14136, 10, -4 }, { -42165, 10, -4 }, { -626, 10, -4 }, { 3491, 10, -4 }, { 16487, 10, -4 }, { 27774, 10, -4 }, { 39139, 10, -4 }, { 36109, 10, -4 }, { 25139, 10, -4 }, { 43452, 10, -4 }, { 42358, 10, -4 }, { 28681, 10, -4 }, { 40862, 10, -4 }, { 25633, 10, -4 }, { 14144, 10, -4 }, { 14453, 10, -4 }, { 23394, 10, -4 }, { -15425, 10, -4 }, { 7902, 10, -4 }, { -3791, 10, -4 }, { 7276, 10, -4 }, { -34907, 10, -4 }, { -20908, 10, -4 }, { -33939, 10, -4 }, { 5238, 10, -4 }, { -55737, 10, -4 }, { 28074, 10, -4 }, { 49014, 10, -4 } }, z { { 10873, 10, -4 }, { 8502, 10, -4 }, { 2762, 10, -4 }, { -14056, 10, -4 }, { 4243, 10, -4 }, { 20744, 10, -4 }, { 5469, 10, -4 }, { 217, 10, -4 }, { -557, 10, -3 }, { 1179, 10, -4 }, { 757, 10, -4 }, { 6916, 10, -4 }, { 16116, 10, -4 }, { 8208, 10, -4 }, { 9164, 10, -4 }, { -7404, 10, -4 }, { -7445, 10, -4 }, { 2028, 10, -4 }, { -7662, 10, -4 }, { 2129, 10, -4 }, { -16996, 10, -4 }, { -17294, 10, -4 }, { 5081, 10, -4 }, { 9998, 10, -4 }, { -1349, 10, -3 }, { -7821, 10, -4 }, { 9946, 10, -4 }, { -10942, 10, -4 }, { -3037, 10, -4 }, { -2077, 10, -4 }, { -895, 10, -3 }, { -5488, 10, -4 }, { 3902, 10, -4 }, { -9482, 10, -4 }, { -952, 10, -4 }, { 12166, 10, -4 }, { 255, 10, -2 }, { 18549, 10, -4 }, { 1304, 10, -4 }, { 14659, 10, -4 }, { 19193, 10, -4 }, { 1015, 10, -3 }, { 9567, 10, -4 }, { -24388, 10, -4 }, { -24804, 10, -4 }, { -5958, 10, -4 }, { 18412, 10, -4 }, { -23688, 10, -4 }, { -14602, 10, -4 }, { -17896, 10, -4 }, { 23929, 10, -4 }, { -16154, 10, -4 }, { -971, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "015F767D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 629681, 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 { 66141, 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 { "10074138 170 17241612895514394235", "10439779 11 18194956564575985984", "10675989 125 18341337678243666368", "10838868 160 18200591527086469489", "10937287 8 18409732893527676922", "11135609 201 18269557298257600897", "11297750 10 16313855119835889591", "11479125 193 18410864264980483377", "12107183 9 18189033427123076442", "12788726 201 17905029705895584694", "12988421 55 18189317113264223804", "13590594 115 17400647026118247378", "1361 2 18410018727585658464", "14251764 75 18411138060629332496", "14429114 114 18342455928671498569", "14565420 104 18407760322238157851", "14664723 55 18117851112792310348", "14705955 166 17900262206439312090", "14739800 52 18269832030489123491", "14849402 71 18265053535870443762", "15142526 21 18408606950328341507", "15326921 28 17910382116426281184", "15347590 135 18263651839250096163", "15475509 84 16963795624236662183", "16112460 7 18411420592579753304", "16992779 147 18267039257869613833", "19053607 189 18272922830690162312", "19438510 23 18338231682622817408", "21033648 29 18261678185607316102", "21591340 35 18411700968118280384", "21987483 16 18041002847955165835", "22122407 14 18341058436269459328", "23559900 14 16768170580749710391", "23569914 152 9654188593711464145", "245318 6 18189352293014986644", "283562 15 18118677962220465311", "2838139 119 18343584023089494582", "376196 1 18342181072486973478", "4058900 60 18335148600441684068", "4144715 1 18119253016187318162", "5047190 92 18411422847120903929", "5104073 3 18114177566511389418", "57724786 102 18411973668550437286", "5776283 40 18265915605026842580", "5951187 136 18271815566735353590", "6036956 94 17689436409079847853", "6086070 43 17759228605906155823", "6371380 46 18408893923865524166", "7288768 16 18335982077215367910", "9849439 229 18409732902117475180", "9896288 288 17900542591038284658", "9981440 41 18335142045900000339" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64055, 10, -2 }, { 1633, 10, -2 }, { 697, 10, -2 }, { 146, 10, -2 }, { 101, 10, -2 }, { 198, 10, -2 }, { 2, 10, -2 }, { -2733, 10, -2 }, { -302, 10, -2 }, { 562, 10, -2 }, { -381, 10, -2 }, { -27, 10, -2 }, { 5, 10, -1 }, { -77, 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 { 1396646, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3527, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 154, 201, 70, 64, 88, 164, 114, 66, 157, 156, 205, 161, 104, 142, 182, 80, 147, 79, 146, 44, 68, 195, 144, 214, 186, 40, 133, 178, 98, 56, 163, 149, 119, 90, 67, 54, 216, 134, 82, 184, 59, 52, 151, 105, 213, 173, 135, 97, 158, 175, 86, 120, 219, 72, 180, 126, 93, 115, 148, 137, 95, 112, 166, 78, 192, 196, 33, 185, 218, 106, 183, 75, 103, 170, 203, 168, 211, 129, 91, 99, 20, 58, 172, 160, 50, 7, 117, 187, 167, 101, 125, 53, 206, 165, 38, 73, 217, 179, 197, 31, 113, 171, 110, 34, 92, 63, 162, 140, 18, 207, 27, 145, 190, 123, 152, 118, 155, 26, 131, 139, 188, 16, 130, 49, 89, 15, 43, 71, 13, 65, 181, 77, 128, 169, 39, 96, 87, 76, 57, 122, 28, 102, 5, 35, 61, 153, 21, 29, 198, 108, 41, 116, 194, 6, 127, 220, 62, 210, 199, 55, 176, 141, 202, 111, 37, 19, 204, 138, 193, 124, 132, 32, 45, 14, 208, 143, 10, 36, 12, 46, 209, 4, 212, 17, 136, 83, 150, 191, 51, 22, 69, 25, 23, 159, 174, 8, 215, 84, 74, 9, 48, 42, 109, 107, 100, 189, 30, 24, 47, 85, 81, 121, 200, 94, 11, 2, 3, 177 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.12", "10 -0.41", "11 0.3", "14 0.3", "15 0.28", "16 0.54", "17 0.09", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.24", "24 -0.15", "25 0.44", "26 0.11", "27 0.81", "28 -0.15", "29 0.14", "3 -0.68", "30 0.04", "31 -0.15", "32 -0.15", "33 0.16", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "5 -0.02", "50 0.15", "51 0.5", "52 0.15", "53 0.15", "6 -0.65", "7 -0.57", "8 -0.66", "9 0.05" } }, { 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 { "13", "1 10 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "3 6 7 27 anion", "5 2 30 31 32 33 rings", "5 5 10 26 28 29 rings", "5 8 11 12 13 14 rings", "5 9 18 19 23 24 rings", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 33, 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 1 } } }