68862166 -OEChem-05082407123D 61 65 0 0 0 0 0 0 0999 V2000 -7.8347 4.9787 -0.4601 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.6642 0.5782 -0.5448 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4363 -1.1354 -0.0123 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2567 -0.2466 -1.9824 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 -4.7013 0.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 -5.3154 0.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 0.3579 0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 1.1234 0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3209 0.9851 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -0.6862 0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 0.4893 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5859 0.6282 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 0.2324 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7429 1.6138 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 -0.0119 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 1.4937 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 -1.3609 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 0.6250 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 2.7332 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 -1.6574 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 -2.3846 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3577 0.9957 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6011 0.5820 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 3.1037 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 -2.9967 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -3.7144 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7227 2.2351 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 -4.0205 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 1.6164 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4043 0.0663 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8056 1.3593 -0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3539 2.8758 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7706 2.3615 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3189 3.8781 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 -4.2994 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5271 3.6209 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 -6.0031 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -0.2199 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5653 1.4990 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 1.0511 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 -0.3128 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 -0.8097 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 0.3870 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3538 2.5890 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 1.7446 2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 -0.3522 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 3.4392 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 -2.1070 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0276 4.0703 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 -3.2551 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7637 2.5431 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0217 0.3916 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4265 3.1048 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7061 2.1457 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1147 4.8534 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 -5.2117 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -3.6988 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 -3.7998 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 -7.0230 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 -6.0499 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 -5.5109 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 26 1 0 0 0 0 5 35 1 0 0 0 0 6 28 1 0 0 0 0 6 37 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 15 2 0 0 0 0 9 23 1 0 0 0 0 10 20 1 0 0 0 0 10 23 2 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 27 1 0 0 0 0 22 30 1 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 27 51 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 31 52 1 0 0 0 0 32 34 2 0 0 0 0 32 53 1 0 0 0 0 33 36 2 0 0 0 0 33 54 1 0 0 0 0 34 36 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 M END > 68862166 > 1 > 1 15 18 14 26 3 30 22 21 31 19 28 5 10 32 9 12 17 11 29 8 2 27 13 4 16 24 20 23 25 6 7 > 45 1 -0.11 10 -0.62 11 0.37 12 0.37 13 0.37 14 0.37 15 0.41 16 0.1 18 -0.15 19 -0.15 2 -0.34 20 0.31 21 -0.15 22 -0.14 23 0.62 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.08 3 -0.34 30 1.16 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 0.11 37 0.28 4 -0.34 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.36 7 -0.84 8 -0.84 9 -0.62 > 7.2 > 11 1 1 hydrophobe 1 5 acceptor 1 6 acceptor 1 8 cation 3 7 9 15 cation 3 9 10 23 cation 6 16 18 19 22 24 27 rings 6 17 20 21 25 26 28 rings 6 29 31 32 33 34 36 rings 6 7 8 11 12 13 14 rings 6 9 10 15 17 20 23 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041AC0D600000001 > 154.1193 > 56.004 > 10190206 1 18269820048179143271 10411042 1 17617657000917531363 10675989 125 18123751954894457777 10835480 77 18201153356391679544 10864689 126 18341343197914900006 10940486 97 18261396710040301317 11007060 377 18413107281944315193 11297010 23 18199742557569333172 11297750 10 17769088287623716763 11377469 6 17243291901135431223 11411753 3 18058732558778481088 11796584 16 18412265056512062138 12013929 112 18191043243936977252 12107183 9 18262503807107199802 12758862 11 18199746015561065313 12925494 130 18411979157286617362 12977781 61 17987540202296355286 13008946 267 17907302048870175681 13248334 5 17762054338395650547 13782708 43 17986395714256156286 14400156 350 17903061254154429037 14415360 78 18263636273903337615 14790565 3 18266737983336046801 14937079 2 18049161068802258250 15183329 4 18341612577794173888 15198563 99 18052245483161238287 15230672 131 18408321060890466578 15297060 5 18341614772712502865 15347591 1 18339079419479389672 15361156 5 18046920547941450642 15400415 2 18410289177692186137 15419008 42 18131360691739438718 15439362 3 18192991526732112403 15664445 248 17551235069491394151 15890870 6 18338515236580840653 15927050 60 18411695483071126743 16067689 134 18337673001729666356 16664035 1 17401485344011572827 16990366 60 10374997784843370997 19301676 85 18055366742979858254 20505436 4 17967529035052145025 21057603 323 18412259558849013295 21987440 362 18336552612160519591 23522609 53 17604438513283151788 23559900 14 18125717031307608152 23569943 247 14547083571476608916 23729398 52 17762626084252352371 24771750 20 18122340178170326151 255183 313 18197239116582013875 3534868 343 17324649271948181749 3627633 1 17978224186956866527 4058900 60 18340208471322411953 4073 2 18338516452145398880 4144715 1 18192714664413894576 5265222 85 18336836410882938958 563151 97 18338222779635751709 59755656 520 18408598150235796813 6009941 240 18342458162591912988 6371380 46 18341609309392353912 6376802 90 18341338863253252182 6673363 416 17399248932854895204 6698420 124 18273221876493846137 6700243 42 17622766344850406501 77188 2 17401202773975612775 9896288 288 18260271893145666987 9981440 41 18335707118437496105 > 713.9 21.28 7.8 1 24.24 11.35 0.11 -29.27 5.63 -14.14 -0.35 0.76 -0.15 1.47 > 1558.107 > 397.9 > 2 5 10 $$$$