53495037 -OEChem-04262417573D 48 51 0 0 0 0 0 0 0999 V2000 -2.0300 -3.1405 0.1631 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 -0.7821 0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -1.5187 -0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 -0.2539 -0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7157 -2.6173 0.3719 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 -1.5309 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8678 -2.1223 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 -0.8294 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 -1.0574 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 0.2790 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 -2.5384 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3869 0.4647 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 -1.8852 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 0.9458 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 0.6997 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2079 1.6621 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 1.4158 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7715 1.8970 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5086 -2.1333 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8064 -0.4818 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1463 0.9053 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4791 1.3076 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1443 1.8521 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8099 2.6569 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 3.2013 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8079 3.6038 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 -2.6319 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 -2.8751 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3634 -1.5382 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0844 -0.3614 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 -0.4094 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 -1.5688 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 0.7170 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 1.0795 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -3.1288 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 -3.2420 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -1.3597 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8139 -1.1620 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5980 0.7941 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4842 0.3208 2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6960 2.0396 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5838 1.5961 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6999 2.4545 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2766 0.5871 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 1.5775 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8476 2.9705 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6952 3.9390 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0653 4.6544 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 53495037 > 1 > 1 7 34 90 27 65 49 99 73 56 43 67 11 97 79 40 45 42 54 58 26 71 18 38 41 60 93 9 80 96 72 12 102 15 52 8 74 13 24 25 16 3 51 21 64 87 14 50 55 31 44 100 76 47 29 59 17 63 94 30 78 91 28 81 46 89 19 62 4 5 68 22 33 82 84 53 101 48 95 85 32 23 66 57 86 98 77 2 20 70 6 92 61 10 83 35 88 36 69 39 75 37 > 36 1 -0.29 10 0.37 11 0.27 12 0.1 13 0.23 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.53 2 -0.28 20 0.43 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.81 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.34 6 -0.34 7 0.27 8 0.27 9 0.37 > 7.2 > 6 1 3 cation 1 4 cation 5 2 5 6 19 20 rings 6 12 14 15 16 17 18 rings 6 21 22 23 24 25 26 rings 6 3 4 7 8 9 10 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 033044FD00000001 > 66.0058 > 30.451 > 10 15 18261115166886789553 10087517 78 18334573581287484159 10411042 1 17905327687286370755 10625338 131 18412257338245335440 10883706 163 18113896070049656997 11181472 205 18187367658702176820 11408170 253 18267600163656666772 11761917 142 18411415081809918640 12107183 9 18044926879462046018 12888983 3 17986941042001545848 12895837 130 18335144215200979425 12988421 55 17749379365349705027 13073987 5 18261111876473323235 13257819 101 17989490731586656358 13726171 33 18339084787813873401 13878862 14 15984817199696537968 13911987 19 16989126444312566495 13947920 24 18272371958046808865 14251764 75 18123759652024407137 14395042 24 17968955188529650419 14429114 114 18122343472368660989 14598715 104 18130496531255032040 14919807 6 18341065038768148820 15289351 153 18409438186221237042 15328684 2 17822835564111012040 155225 5 18339080393646032505 15604295 49 18124593339848327720 15803439 3 16702295746215042999 16126227 98 18340492175856563033 19304671 126 17845100562703618685 19438510 23 18187085027160679323 20058555 10 18412265016892440457 21033648 29 18334305244806077499 21307412 95 9655292589427865899 21424621 283 18333452049563238018 21859007 373 18200020872220279424 22033318 11 17821443544036416120 22122407 14 17751090300279581408 23191077 185 18339913832371776103 23522609 53 17386862771585184238 23569914 152 17197719021613302326 2748736 6 18410003312889198709 2835820 25 18199726160428481312 2838139 119 18271517710763950918 3525247 154 18059568062128441729 3918712 181 18264481790114371533 393628 179 18341599464741885417 4073 2 18333455334975790619 437795 171 17829043209172743213 44249763 50 17846203514447588078 5104073 3 17967533433046428091 5219985 13 18412825763659846023 5911458 16 17895204354510497700 6289498 60 18269548511710290112 6327066 14 18337387142013073637 636775 72 18339359798738332104 7808743 9 18408600336732775051 > 513.12 24.34 4.14 1.01 14.2 0.33 0.03 22.6 1.14 -7.1 -0.31 1.93 0.11 1.48 > 1085.182 > 288.7 > 2 5 10 $$$$