2930792 -OEChem-04242419543D 52 56 0 0 0 0 0 0 0999 V2000 4.4948 0.0270 -1.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 -0.0884 1.4578 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 4.8667 0.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -4.9065 0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7036 4.7524 -1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 -4.6702 -1.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7944 1.2519 -1.0826 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.8435 -0.9411 -1.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2218 0.1376 -1.0119 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3377 -0.0409 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 1.2324 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 -1.2023 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -0.0841 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 1.1995 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 -1.1794 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 2.4871 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -2.5190 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 -0.0666 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 2.3764 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4702 -2.3129 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 -0.1412 2.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 3.6667 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 -0.1071 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 -3.6675 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1221 3.6113 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9466 -3.6395 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 -0.1817 3.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -0.1646 3.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 -0.0290 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 0.0151 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7454 1.2418 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7993 -1.1716 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1153 1.2825 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1693 -1.1311 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8274 0.0961 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 2.5600 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -2.5888 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 -0.0229 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 2.3275 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -2.2985 -2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -0.1542 3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 -0.2262 4.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 -0.1959 3.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1982 -0.9138 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 0.8748 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8901 4.7126 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2010 2.1720 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -2.1330 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 -5.5760 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2611 5.5118 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5948 2.2565 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6916 -2.0754 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 22 1 0 0 0 0 3 46 1 0 0 0 0 4 24 1 0 0 0 0 4 49 1 0 0 0 0 5 25 1 0 0 0 0 5 50 1 0 0 0 0 6 26 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 24 2 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 19 39 1 0 0 0 0 20 26 1 0 0 0 0 20 40 1 0 0 0 0 21 27 2 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 23 28 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 30 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 47 1 0 0 0 0 32 34 2 0 0 0 0 32 48 1 0 0 0 0 33 35 2 0 0 0 0 33 51 1 0 0 0 0 34 35 1 0 0 0 0 34 52 1 0 0 0 0 M CHG 2 7 -1 9 1 M END > 2930792 > 0.8 > 1 40 10 33 29 32 5 39 30 47 23 25 13 36 16 41 34 37 6 24 31 4 11 17 26 45 42 15 35 38 3 43 46 27 21 9 48 2 12 20 44 18 7 14 28 19 22 8 > 49 1 -0.16 10 -0.06 11 0.03 13 0.03 14 0.08 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.14 21 -0.15 22 0.08 23 0.08 24 0.09 25 0.08 26 0.54 27 -0.15 28 -0.15 29 0.42 3 -0.53 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.13 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 46 0.45 47 0.15 48 0.15 49 0.45 5 -0.53 50 0.45 51 0.15 52 0.15 6 -0.57 7 -0.52 8 -0.52 9 0.91 > 5 > 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 1 10 11 12 14 15 rings 6 11 14 16 19 22 25 rings 6 12 15 17 20 24 26 rings 6 13 18 21 23 27 28 rings 6 30 31 32 33 34 35 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 28 > 002CB86800000001 > 122.5179 > 71.191 > 10622 236 17915187810140202235 10673678 19 18265337385520691316 10721379 63 17846492664504477160 11115154 58 18046918082108126324 11135609 127 18339913930570130101 11582403 64 17824537715758934138 11720765 8 18265890255692173504 11966995 178 17530961355550108173 12166972 35 17987798492960291375 1361 2 18264489657913774205 14040221 178 18042133226652483557 14068700 675 17914898630461686954 15082195 135 18412263939082372937 15183329 4 18411420571199245231 15324884 4 17535222078622970394 15484559 13 18341337790307597790 15950262 2 15216435657408754894 16989378 47 17558860337280063918 17899979 129 18335145331502833532 17909252 39 18342737395042184328 19304671 126 18113337505742660257 20721686 124 18333726945077422906 21599406 157 18265309847108548055 21792934 111 11095891480541918667 21968339 14 18410295835144631152 23516275 100 17677327359302302765 23522609 53 17773621402641333609 23559900 14 18272078367262975619 25222932 49 16342268445832143918 255183 451 18128261082287267510 3004659 81 18059571343820512567 34797466 226 18261104180719122571 376196 1 17970346147077884672 4066623 53 17749948848106126580 4093350 32 18334855043817123141 4366758 6 18057882636385195056 44317340 157 18410299129463278641 46194498 28 18335415751328000805 4756326 101 17343776269616558864 513532 50 17894347778468739194 5223283 242 18191035503851435945 57527295 17 17681280966775420650 59025328 239 18125454012201032930 5951187 136 17894907464368621040 59682541 52 18411702071602842589 6004065 56 18410578367004854986 6677587 24 18119498124594681652 70251023 43 18339082579672979728 9658208 31 16805615784382460059 9831232 110 18339351952202503583 > 668.35 18.24 5.4 2.37 55.68 0.15 -2.9 2.1 14.39 -14.07 2.68 -0.67 -0.27 0.27 > 1502.376 > 350.4 > 2 5 10 $$$$