49795218 -OEChem-04242420113D 46 49 0 1 0 0 0 0 0999 V2000 7.5007 2.9489 0.5531 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 4.2742 0.1440 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 3.0267 1.9171 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 3.6361 1.2021 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 -3.1837 0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -1.9937 1.0858 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -3.9545 1.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -0.4069 -0.6518 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 -2.0815 -0.5688 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0653 -1.0430 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -1.8358 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 -3.0198 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -2.6358 -1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -1.5499 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -1.5031 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 -0.3239 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 -2.4861 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7201 -3.6560 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1308 0.8095 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5652 -0.2743 -1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 0.3940 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 1.9925 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1155 0.9087 -2.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 2.0422 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2227 1.4666 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 0.1116 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 3.2050 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 2.2566 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8023 0.9015 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1266 1.9739 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 -0.1599 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2881 -0.7258 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 -3.2184 -2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 -3.3225 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 -1.8541 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3739 -2.3234 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2473 -0.1185 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 -4.4050 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 0.7784 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 -1.1485 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4985 0.9474 -3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 2.9536 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 1.6977 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 -0.7007 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 3.0892 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4096 0.6706 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 15 2 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 28 1 0 0 0 0 25 43 1 0 0 0 0 26 29 2 0 0 0 0 26 44 1 0 0 0 0 28 30 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 M END > 49795218 > 0.8 > 2 21 16 18 32 36 44 31 46 48 17 6 45 41 5 20 42 39 38 27 1 47 19 34 22 40 33 28 30 13 24 29 14 25 23 37 4 26 10 15 3 7 8 12 43 35 9 11 > 38 1 -0.18 10 0.14 11 -0.14 12 0.39 15 0.57 17 -0.15 18 0.16 19 -0.15 2 -0.34 20 -0.15 21 0.12 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 1.16 28 -0.15 29 -0.15 3 -0.34 30 0.18 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.57 7 -0.62 8 -0.55 9 0.34 > 5.6 > 6 1 6 acceptor 1 8 donor 5 5 9 10 11 12 rings 6 16 19 20 22 23 24 rings 6 21 25 26 28 29 30 rings 6 7 11 12 14 17 18 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7D09200000002 > 90.2832 > 30.561 > 100830 39 18264487455217978104 10291535 26 18339359768293259035 10554248 39 15840166579628915660 10675989 125 17833264225383931301 10928967 22 9222940513096395236 10937287 8 18265617589466442763 11135609 187 18335409129243499645 11135609 201 18341897394043794889 11297750 10 16960409666181468779 11408170 253 17903655312746691836 11477941 20 17770768315114778566 12107183 9 18115291286508308826 12390115 104 18261399974732105374 12422481 6 17531235137786334468 12788726 201 17828784059450743542 13103583 49 11963672153678973103 13965767 371 17750518360231629126 14251764 38 18412545379752073174 14251764 75 18268999691418257657 14347329 18 18343014511106735008 14739800 52 18339345458005483434 14848178 96 18338793390760769861 14849402 71 17976825280884112731 14950920 106 13479137878107242588 15119646 57 17417826019244795241 15142526 21 18120100477221296721 15163728 17 18341618087878147918 15289351 153 18341601665115568880 15347590 135 17896046610213354147 15484559 13 15109231843207277586 16728433 281 18268167486588526236 19246450 95 17465629349226298232 19309040 13 17845943913855393245 20238998 120 18050009097959154859 21033648 144 18261103054804747566 21033648 29 16806154446042861631 21033650 10 18044682994856085438 21401589 2 18408889520848442243 21458453 9 17757316688730691297 22956985 138 16313596730455685811 23522609 53 16950569939445272852 23559900 14 18338798889058419846 24771293 8 18198642093503776779 283562 15 18262235629476844403 2838139 119 18201431489698340276 3117164 225 18041827438420460258 312425 83 17560242397003537847 376196 1 18341332171858157478 4144715 1 18261962937955959714 437795 96 17482249910368254008 4408954 64 10688425874810030837 4616759 239 17244971989937677952 474 4 18120650228571736751 508706 21 18272364330158978440 5104073 3 18040427811694598514 57527585 21 18201429286279943263 633830 44 18125158234703808071 6677587 24 15511590525664454607 6679774 75 14582524618414000441 70251023 43 10158252131580228479 7288768 16 18260839150760777545 9849439 229 18265337209727952689 9981440 41 18335417976121761899 > 575.73 14.46 5.52 1.57 26.7 1.24 -0.42 16.08 1.32 -6.33 2.08 -1.17 0.25 0.29 > 1270.335 > 313.6 > 2 5 10 $$$$