56020195 -OEChem-03282416183D 48 51 0 0 0 0 0 0 0999 V2000 -0.1205 -2.8695 -0.2600 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 1.3696 -1.1841 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 -0.5859 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 1.5417 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4872 -0.6201 0.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 -0.7955 -0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 -0.4053 -0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1704 1.0510 -0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6925 1.1225 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -0.2575 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 1.6541 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 0.5782 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6068 -1.1584 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9919 1.6543 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 3.0785 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8897 -0.6079 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0815 0.7729 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 0.4977 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4238 -2.6333 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3319 -0.6148 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 -1.1904 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 -1.1834 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 0.6626 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3956 -1.3372 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8909 0.4955 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 -2.5498 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8273 1.2176 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6750 -0.7820 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3511 0.4833 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5290 1.4113 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1612 2.7243 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8735 3.7312 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 3.2670 1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 3.3760 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7612 -1.2591 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0913 1.1713 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8581 -3.1288 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 -2.9110 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 -3.0147 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 -1.5825 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 -2.3273 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -3.3626 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9807 2.2139 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4470 -1.3989 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2454 1.9857 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6647 1.6586 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3579 2.3279 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4366 0.9260 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 18 2 0 0 0 0 5 29 2 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 6 40 1 0 0 0 0 7 21 1 0 0 0 0 7 22 2 0 0 0 0 8 25 1 0 0 0 0 8 29 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 13 2 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 56020195 > 0.8 > 1 52 79 91 68 94 28 31 66 84 39 7 90 92 44 61 77 30 85 8 69 96 22 32 73 42 98 95 59 2 54 75 53 67 89 14 78 93 55 48 3 87 47 80 82 46 25 83 43 34 40 33 70 45 12 63 51 74 88 6 19 27 57 17 56 76 37 29 41 16 23 86 10 71 4 60 26 50 20 49 11 24 65 18 38 13 35 81 5 36 21 58 97 72 15 62 64 9 > 38 1 -0.08 10 0.14 11 -0.18 12 0.05 13 -0.14 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 0.71 19 0.14 2 -0.19 20 0.05 21 0.17 22 0.44 23 0.19 24 -0.15 25 0.12 26 -0.11 27 -0.15 28 -0.15 29 0.57 3 -0.28 30 0.06 31 0.15 35 0.15 36 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 5 -0.57 6 -0.49 7 -0.57 8 -0.55 > 6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 1 7 21 22 26 rings 5 3 9 10 11 12 rings 6 20 23 24 25 27 28 rings 6 9 10 13 14 16 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0356CCE300000001 > 66.9195 > 45.775 > 10 15 18186802474568994499 10165383 225 18342175562370330371 11408170 108 16343151208811752246 11456790 92 18343586230887535377 14251764 18 18411134762257752222 14933364 13 18334575754788673604 15064986 266 18190184666836343978 15183329 4 18272371967000642258 15247644 1 14562528475219347712 15289351 153 18269549447263313321 15301273 46 17603302639965712559 15461852 350 17489304235147680511 1577012 14 18272082829222364678 15840311 113 18113903779752953164 15849732 13 18113336418482672068 16087824 20 18412265034990272396 16758388 162 18335974299377820016 18335252 114 18341322336382620829 18608769 82 18409448111732038475 19315958 150 18413389856923062102 19611394 137 17969235585089469923 20812841 46 18334576802381269218 21033648 29 18269544095570532520 21591340 7 18343298180943563239 21774942 28 17346329137329365985 21792938 169 17773587235712822951 22224240 67 18334294271670707075 23559900 14 18271517711164760944 24771293 8 18408606938662089549 249057 3 18411981386469621964 2838139 119 18341606023615538373 3004659 81 18334011693235437530 335352 9 18412262852687437356 4073 2 18041844047227565042 4093350 32 17059779918503525790 4197921 191 18334017185982079796 437795 83 18339349757754121893 4408954 64 15216996437866148163 44280117 145 18127971017597731455 45266715 3 12751249103383471260 45377200 153 14490488469077635176 5385378 56 18337391547858981907 59682541 35 18114187454290567073 59755656 520 18408878564435031495 6201320 215 15912497770807624091 99344 41 18343301474672224751 9953998 17 18040720273534930739 > 581.41 28.5 2.62 0.72 21.06 0.59 -0.03 -8.45 4.52 -2.36 -0.08 0.5 -0.04 0.58 > 1271.212 > 320 > 2 5 10 $$$$