54582270 -OEChem-04252403003D 43 46 0 0 0 0 0 0 0999 V2000 2.9459 2.7081 0.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 -1.0075 0.5988 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 1.0187 1.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7785 0.4705 -1.4201 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8882 0.5382 -0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 0.9799 0.2756 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5508 -1.7239 0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7335 -0.8911 0.5336 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 0.0564 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 -1.3128 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 0.5481 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 -0.7845 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3415 -0.4913 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3162 0.4461 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 -2.2416 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 1.5960 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8276 -1.3030 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 -1.8410 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7055 -0.0579 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 1.7383 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 -2.0539 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8845 3.0199 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7442 -2.2315 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1378 -0.5874 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9728 3.5696 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -1.5762 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7099 0.1991 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 1.2146 -2.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 1.5080 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 -3.3041 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8049 -2.6156 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 1.0382 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 -2.4283 -2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5123 -1.7208 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7912 3.4876 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 -2.7692 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6685 -1.5411 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2797 -0.0089 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 4.5139 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7718 -1.4286 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0282 0.6572 -3.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6140 2.1945 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4032 1.3608 -3.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 25 1 0 0 0 0 2 17 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 29 1 0 0 0 0 15 18 2 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 25 2 0 0 0 0 22 35 1 0 0 0 0 23 26 2 0 0 0 0 23 36 1 0 0 0 0 24 27 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 M END > 54582270 > 0.8 > 1 59 100 27 65 106 91 21 3 88 13 12 44 22 96 28 58 7 38 42 84 20 25 97 94 17 98 51 101 33 29 31 15 43 10 89 23 39 104 47 61 35 32 72 49 5 95 11 55 18 16 60 93 9 83 70 8 54 75 103 45 36 30 53 73 63 67 52 19 48 56 46 102 41 6 78 68 86 109 87 26 62 71 34 4 107 24 40 85 69 14 80 66 108 2 57 79 77 76 81 74 82 37 50 110 105 99 90 64 92 > 38 1 -0.28 10 0.31 11 0.36 12 0.36 13 0.09 14 -0.15 15 -0.15 16 0.09 17 0.09 18 -0.15 19 0.54 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.36 25 -0.01 26 -0.01 27 0.66 28 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 39 0.15 4 -0.43 40 0.15 5 -0.57 6 -0.62 7 -0.62 8 -0.73 9 0.31 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 16 20 22 25 rings 5 2 17 21 23 26 rings 6 6 7 9 10 11 12 rings 6 9 10 13 14 15 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0340DBFE00000001 > 63.5676 > 55.875 > 10050765 1 18266744764747113322 10411042 1 18196098747078049862 10554248 39 18342176682671233205 10674148 151 14634876315110967986 10763959 59 17821733853017011269 11135609 149 17697595494117032686 11578080 2 17967808405916685430 12236239 1 17561084670666906107 12403259 415 18040998440859224559 12403260 363 18200602405689958456 12616971 3 17988653982131983147 13140716 1 18337120054955797810 13533116 47 18273219711476367936 13540713 4 18190757511972474658 13878862 14 18337939173479685828 14170010 4 18343019995890390592 14556957 393 17775571910404486097 15081414 286 18335711592965730189 15183329 4 18342746208382965063 1577012 14 17988938768597291497 16994733 274 15720260412359893526 20028762 73 18131635547507394822 20157964 124 18412829105038257298 20612939 158 18412550915679795202 21033648 144 18336549412610129215 21033648 29 17530964709159371447 21033650 10 14907085736391773050 21279426 13 18408045125967679035 21709351 56 18271248197155056577 21859007 373 17823120285560771468 23081809 10 17561091306512490089 23559900 14 18341896311580531186 23569943 247 17625275112711391598 24771293 8 18131071494611645314 249057 25 17632306644256952497 25222932 49 13542167356220349804 2838139 119 18409449142613886273 29717793 49 18059579061844627351 3004659 81 18408892832484667434 335352 9 18411143520060364470 3411729 13 18263928907838066128 350125 39 18409739434958151544 3633792 109 18341615892980918553 4015057 19 18343304790449631593 4073 2 17970073442044538946 5104073 3 18337124465343827514 9658208 31 17385732442707742626 9981440 41 17764871690886149904 > 531.94 18.03 3.1 1.29 26.05 1.97 0.67 2.2 6.13 -6.61 0.12 1.93 0.26 2.03 > 1185.639 > 283.8 > 2 5 10 $$$$