69850832 -OEChem-04232407073D 52 54 0 0 0 0 0 0 0999 V2000 -3.6895 -1.6483 -0.6186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -1.7050 1.3902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 1.8164 0.4333 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -0.4908 -0.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 1.3108 -0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0256 0.3663 -0.9837 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0785 -0.4836 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4287 0.8571 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7934 -1.5056 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 -0.7816 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 -0.9514 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 -1.9217 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 -1.4187 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6314 0.3726 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3589 -1.3642 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3844 -0.9907 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 -0.2264 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -1.6281 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9587 -0.0262 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 -0.5177 -1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5535 -1.9195 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 2.8213 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 1.7999 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0187 0.8676 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0333 0.8400 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1867 2.1965 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1748 1.6923 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2598 2.6389 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2854 -2.0448 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3121 -1.7911 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 -2.9976 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8576 -1.3736 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8595 -2.4826 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0641 0.1250 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1748 -1.7107 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 0.4355 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 -2.1013 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 -0.0816 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 -2.6056 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 3.3495 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 2.3686 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 3.5625 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 2.8047 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 1.1362 2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 1.4977 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6995 0.4757 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0588 1.9611 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 0.5545 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9736 0.4850 2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2487 2.9076 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2259 1.9857 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3790 3.6915 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 11 2 0 0 0 0 3 8 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 14 2 0 0 0 0 6 19 1 0 0 0 0 6 27 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 25 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 69850832 > 1 > 1 69 83 27 39 85 80 117 51 44 62 72 36 18 43 109 65 28 15 99 98 68 32 59 114 91 17 24 76 5 87 89 94 30 21 57 10 107 104 6 64 73 100 13 67 60 61 22 111 48 96 78 101 11 74 118 53 45 92 71 35 8 20 46 7 95 112 58 106 84 119 79 77 4 97 49 34 19 103 52 54 90 26 102 9 2 14 25 86 16 41 105 81 23 110 66 31 116 55 115 82 29 50 47 33 42 75 40 12 88 70 38 113 56 93 3 37 63 108 > 39 1 -0.36 10 0.12 11 0.54 12 0.28 13 -0.15 14 0.17 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.17 2 -0.57 20 -0.15 21 -0.15 22 0.37 23 0.37 24 0.14 25 -0.15 26 -0.15 27 0.16 28 -0.15 3 -0.84 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.62 7 0.09 8 0.41 9 0.14 > 8 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 1 6 acceptor 6 10 15 17 18 20 21 rings 6 5 7 8 13 14 16 rings 6 6 19 25 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0429D6D000000001 > 111.0686 > 45.673 > 10 15 17749108868609225909 10066227 112 18413669101862284277 100830 39 18411702080404072393 10554248 39 15410903976621159404 10577160 183 16056595405136259270 10670039 82 16988566775682257969 10674148 151 18260829320129360648 11089746 13 18202560687776147319 11135609 149 13541087584579465436 11456790 92 18259699000537647136 11991303 11 16916776440437696511 12422481 6 17676205754450958109 12664476 115 18342739637552468641 13167372 99 18413109463492211082 14461889 52 8574423197952740676 14849402 71 18041570259620082068 14856354 85 16443072720561763675 14933364 13 18409168822208009182 15021287 119 16515409586147052879 15142383 8 18202562870094150864 15183329 4 17060617797998086293 15604295 49 17916859249121148024 17093844 174 14923940151109513839 17780758 139 13118002176764635159 18608769 82 18113333115863921812 19377110 9 13984655923788455823 19958102 18 12679458677770028117 21033648 29 18338785827892989426 21054139 6 10952048944445453853 21623969 137 11746934274249491001 22122407 14 18341342179157876577 22393880 68 12247679332366907547 23522609 53 17677352583316865180 23569914 2 17412131687148140137 2838139 119 17775565338861390545 350125 39 18408884031843574292 4073 2 18041002872949775522 4098825 35 18335984259375681032 4144715 1 18339654407630218267 4169191 19 18411136909762590343 4340502 62 11891329859776923546 4938544 92 15719386189162744533 5104073 3 17968084343905429074 58083652 198 15285646538290495831 6086070 43 17203036478487417249 6328613 192 18410576192822936449 7226269 152 18340488877120979089 999808 66 11602819099316895809 > 544.56 21.91 2.69 1.26 0.17 1.19 0.02 9.35 0.43 -2.04 0.34 -1.05 0.22 0.02 > 1163.345 > 301 > 2 5 10 $$$$