24825422 -OEChem-04252423133D 70 73 0 1 0 0 0 0 0999 V2000 -1.9897 -0.2272 -1.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0922 -0.7386 -0.0004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8193 -2.2488 -0.1970 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2765 -0.1103 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 -0.6383 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -2.8768 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 -2.3482 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 -1.7163 2.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 1.3349 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -1.0005 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 1.4969 1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 2.1588 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5674 -0.7965 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 2.9661 2.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 3.6266 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 3.7811 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 -0.1005 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 -1.9321 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 0.3488 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9596 1.1530 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 -1.2266 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -2.1969 1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3988 0.7471 -1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3363 1.2805 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5057 -1.0990 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4179 -3.3182 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0341 1.5479 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1093 0.1547 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 1.9784 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 -2.7515 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 -0.8926 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6339 0.3296 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -3.5397 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8144 -3.4781 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -3.1873 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -2.5129 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 -1.9928 3.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -1.3845 2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 1.7984 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 0.2375 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 0.9749 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 1.0541 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6308 1.8246 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 2.1373 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 3.0463 3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 3.3838 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 4.1712 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1642 4.0832 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 3.4553 2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0536 4.8385 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5291 -1.7116 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2391 -2.8414 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 1.0580 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 2.0411 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 -2.2172 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 -2.4653 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 -1.2867 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 1.3566 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 -0.1240 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8072 2.2559 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1084 -1.9760 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -3.0710 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1428 -4.2536 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 -3.4867 2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 2.4382 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 0.9461 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1815 0.2537 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8864 2.5495 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0902 1.1095 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4612 2.6112 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 23 1 0 0 0 0 19 53 1 0 0 0 0 20 24 1 0 0 0 0 20 54 1 0 0 0 0 21 25 2 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 28 2 0 0 0 0 24 60 1 0 0 0 0 25 28 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 M END > 24825422 > 1 > 1 3 5 22 20 23 16 12 7 19 13 10 8 4 2 14 21 11 9 18 6 17 15 > 23 1 -0.87 10 -0.14 13 -0.14 17 0.1 18 0.14 19 -0.29 2 0.51 20 -0.15 21 -0.15 23 0.14 24 -0.15 25 -0.15 28 -0.15 4 -0.28 40 0.4 53 0.15 54 0.15 55 0.15 60 0.15 61 0.15 67 0.15 7 0.14 9 0.14 > 10 > 8 1 1 cation 1 1 donor 1 26 hydrophobe 1 29 hydrophobe 5 2 3 4 7 10 rings 5 2 3 5 6 8 rings 6 17 20 21 24 25 28 rings 6 9 11 12 14 15 16 rings > 29 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 017ACE4E00000001 > 89.8723 > 41.088 > 10906281 52 18341631311887033188 11578080 2 17978803628899058309 12035758 1 18269271438119476009 12166972 35 18116707418476711202 12293681 160 18341618104989464960 12403260 363 18192993712585876298 12788726 201 18271813367569776576 13140716 1 18199177404529978937 13402501 40 18270961366175293108 13911987 19 18127712597735849516 14068700 675 18191578654317456794 14178342 30 17692808190862182638 14787075 74 18408324367692888031 17349148 13 18117563933217587262 17492 54 18342744026233688757 18608769 82 18190468358211299859 19319366 153 18260260816172016531 20642791 105 17905032669332672600 20642791 35 17988922331578334856 2132832 1 18265609876079549940 21521721 280 18261683605914020323 23352939 185 17703796915885695449 23419403 2 18049686730012698044 23557571 272 17557134013376343598 23558518 356 17836376942643175394 3004659 81 18335422314275899838 34934 24 18337674221595493246 3493558 16 17895207635242961245 3633792 109 18041275448853825798 4340502 62 17313105271655519370 5104073 3 18113342977230302099 5265222 85 17547847916152631048 57527295 17 18339355366089196987 70251023 43 17772489897063821270 7164475 11 18055077558092699878 7495541 125 18412821396252826239 > 591.83 11.06 4.15 1.78 1.62 1.59 -0.74 0.71 5.45 -2.77 -2.35 -0.99 0.31 -0.95 > 1245.928 > 333.5 > 2 5 10 $$$$