2959217 -OEChem-04232410253D 56 60 0 1 0 0 0 0 0999 V2000 0.2439 -2.7035 0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 -0.4204 -1.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1404 0.6285 2.9273 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 -1.1201 0.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -1.0459 -3.4568 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -1.3481 -3.5078 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 -1.8361 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 -0.3811 -0.3699 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6131 0.2498 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9834 -1.1064 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 0.4134 0.9660 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4044 0.7401 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 1.0394 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2071 -1.5842 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 -1.9053 2.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7608 -3.2727 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 2.0774 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8089 -0.1147 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 2.3973 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 -0.7384 -1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2831 1.0290 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 2.9064 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 -0.1452 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 2.6257 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 -0.7410 -2.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 0.1642 1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 4.3648 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 -1.0756 -2.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 0.1054 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 0.4125 2.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 0.3849 2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 -1.5729 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1830 -1.2528 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9194 0.5661 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 -2.3944 3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 -2.4710 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3482 -0.9093 3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 -3.8948 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 -3.7658 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7853 -3.2750 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4324 3.0756 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1440 0.4905 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3796 2.0738 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3528 0.9965 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 3.5325 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 2.8642 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4967 1.9289 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 0.1916 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 4.5148 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 4.8996 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 4.8339 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 0.0788 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 0.6276 3.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 -1.0164 -3.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -1.2947 -4.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 0.5683 2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 31 1 0 0 0 0 3 56 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 25 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 6 28 3 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 34 1 0 0 0 0 12 17 2 0 0 0 0 13 19 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 18 23 2 0 0 0 0 18 26 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 28 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 23 29 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 26 30 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 M END > 2959217 > 0.6 > 2 1 > 34 1 -0.57 11 0.14 12 -0.14 13 -0.14 14 0.57 17 -0.14 18 -0.14 19 -0.15 2 -0.16 20 -0.07 22 -0.14 23 0.08 24 0.14 25 0.18 26 -0.15 27 0.14 28 0.49 29 -0.15 3 -0.53 30 -0.15 31 0.08 4 -0.48 41 0.15 48 0.15 5 -0.9 52 0.15 53 0.15 54 0.4 55 0.4 56 0.45 6 -0.56 7 0.3 8 0.49 9 0.12 > 0.8 > 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 cation 1 5 donor 1 6 acceptor 3 7 15 16 hydrophobe 5 4 8 9 12 14 rings 6 18 23 26 29 30 31 rings 6 2 8 18 20 23 25 rings 6 4 7 9 10 11 13 rings 6 9 12 13 17 19 22 rings > 31 > 0 > 2 > 0 > 0 > 0 > 1 > 6 > 002D277100000002 > 96.3255 > 61.119 > 10165383 225 17404057749636644289 11578080 2 17774183226358417512 11582403 64 17622404326346718348 11640471 11 16735272273016431317 11725454 13 17987215764713633184 12128747 34 18122052118914208298 12236239 1 17168158839983063422 12422481 6 18130785720029941840 12553582 1 18189074061323496601 12788726 201 17968109589934334145 13009979 54 17458068174727652418 13140716 1 18189344614013867881 13583140 156 18271790299638020890 13726171 33 17682160752140009477 13782708 43 17988368074353884510 14022347 108 18116739377259438105 14081887 123 18409444752587545993 14178342 30 17973725770922908529 14787075 74 17317057054248722636 14856354 85 18191291888341548946 15238133 3 17822019692212795993 15324884 4 17987819482692210175 15513586 35 17260424551971798080 16752209 62 18042415638275305813 16945 1 18335428919813963165 17349148 13 17894911802454108871 17980427 23 18199741621894241673 20511986 3 17167867464938255709 20600515 1 18409733988855217929 20715895 44 16663443257808390445 21033648 29 18131364007306394347 23419403 2 17702683050672128694 23557571 272 18341343188306560893 23559900 14 18268166304564268742 238 59 16985445150196182612 25222932 49 16604647345506401123 3052486 1 18188224147034685755 3383291 50 13416295080378832729 350125 39 17830182298796297115 35225 105 18052784062457047368 392239 28 17751058392888640096 4340502 62 16343984741092436135 469060 322 17840835737356259198 474 4 15769771364633415218 484985 159 17462526625806650002 5265222 85 18339372942050524982 57527293 21 18271529817944514314 > 605.41 7.43 3.35 2.98 0.86 2.38 -1.95 -0.98 4.81 -3.65 0.33 3.68 -0.99 0.08 > 1359.017 > 317.7 > 2 5 10 $$$$