4521356 -OEChem-05231323443D 53 55 0 0 0 0 0 0 0999 V2000 -0.2718 -0.1172 -0.4230 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1468 -0.9874 -0.8935 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 2.4355 0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2742 2.2066 -0.8872 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 4.1641 -0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 -2.3900 1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 -2.2170 -0.5599 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -0.0502 -0.2693 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2095 0.0875 0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 2.4352 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 2.0718 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 1.3408 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 0.7138 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 3.8293 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 1.2806 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1368 2.9863 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 -1.4618 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 -1.9865 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 -0.2778 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 -3.2149 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9542 -1.5121 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5113 0.6058 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7235 -3.3374 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -4.2924 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 3.2899 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 -2.1981 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3044 -1.8627 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8613 0.2549 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2578 -0.9792 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4516 2.5107 1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 -3.3282 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 4.4116 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 3.8707 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 4.3281 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 0.4723 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 -0.6054 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2980 1.5786 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2930 -4.2135 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 -3.9168 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8068 -4.7000 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 -5.1180 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0665 4.1500 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 3.6406 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3554 -2.0187 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6210 -2.8221 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6051 0.9418 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3089 -1.2522 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3283 3.1394 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 1.6453 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 2.1251 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 -4.0045 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 -2.8161 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -3.9182 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 18 1 0 0 0 0 2 26 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 17 2 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 22 37 1 0 0 0 0 23 26 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 30 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 4521356 > 1 > 1 44 5 56 46 34 62 42 64 39 29 37 32 50 36 48 57 43 26 30 59 35 49 7 38 15 2 52 4 61 51 67 3 53 33 18 31 28 47 23 16 60 17 21 40 41 65 8 9 63 20 45 10 55 19 24 58 54 12 13 22 66 27 11 14 6 25 > 38 1 -0.08 10 -0.18 11 -0.09 12 -0.05 13 0.1 14 0.18 15 0.71 16 0.81 17 0.71 18 -0.05 19 0.12 2 -0.08 20 -0.18 21 0.08 22 -0.15 23 -0.15 24 0.18 25 0.28 26 -0.11 27 -0.15 28 -0.15 29 -0.15 3 -0.43 31 0.28 35 0.37 36 0.37 37 0.15 38 0.15 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.36 7 -0.57 8 -0.49 9 -0.55 > 10 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 10 11 12 13 rings 5 2 18 20 23 26 rings 6 19 21 22 27 28 29 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0044FD8C00000001 > 90.4111 > 45.673 > 10050765 1 18339924818370676417 10100884 174 17970627390549374930 10169797 241 18269014100843527670 10411042 1 18339081480166652764 11135926 11 18267854163262751261 117089 54 17911248221803762822 11719270 70 18266174118238528416 11963148 33 18265890448507175254 12107183 9 18198074586505366001 12293681 25 17823999998058005521 13402501 40 18409452453870641527 13540713 4 18336812109547574357 13617811 41 18335146444770211020 13631057 29 18263649459579685614 14028597 1 17418100957455471968 14394314 77 18192999210307272881 14790565 3 17472986580195262677 14866123 147 18050854317368124201 14910302 57 18113051636903486989 15320467 1 17545323433318291891 15351339 4 17823694162296648763 15927050 60 18053666064631181814 16067689 302 18343868806203658614 16990366 60 18262512598974625394 17909252 39 18410580561168420306 19315958 150 18337673126848291833 19611394 137 18339924797765940306 20028762 73 17694500742804823486 20567600 70 18408605842438009458 20721686 56 18337672014003453779 20771845 171 18041286568946609836 21033650 10 16588303818461094501 21049683 271 18410017616059034348 21130935 74 18341617062161634323 21703447 108 18410848837663502000 22311459 1 17907859501144028349 23559900 14 18408602587168998369 249999 5 18270677683949181344 3004659 81 17967535653375318199 32027 91 18337104580104058455 329604 57 18335427811775860446 335352 9 18336266744170398879 3421961 26 18411700988891450997 4073 2 18263648531644775099 4093350 32 17274834574595744252 5104073 3 18201730539781934185 59755656 215 18337956795667236548 6371380 46 18191302681415255565 6697151 62 18198881679094607109 6823239 73 18409159991739171552 > 606.36 17.28 5.79 0.91 15.24 0.92 -0.15 -12.24 -1.4 -7.9 -1.03 -0.5 0.14 2.56 > 1273.177 > 343.7 > 2 5 10 $$$$