17757274 -OEChem-04192416233D 55 57 0 0 0 0 0 0 0999 V2000 -3.7678 -1.5434 -0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 -4.4041 0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 2.2387 0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 0.8683 -0.2442 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 0.0191 -0.0861 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 -0.5802 -0.8738 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 -1.4390 -0.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 -2.2401 -0.5658 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 4.0798 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 4.4295 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 2.5541 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 3.4097 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 0.9900 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 -1.9360 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 -0.3737 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 -1.1679 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 -3.4401 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2396 -1.6068 1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6967 -1.1752 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5786 -0.2170 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3097 0.2791 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6763 0.6437 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 1.6358 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 -2.0995 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 2.0002 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2363 2.4962 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2885 -3.4214 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 4.4623 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8709 4.4899 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 4.2849 2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0395 5.4609 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3846 2.1867 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 2.1246 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 3.2009 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 3.7761 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 -3.9857 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9033 -3.6840 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 -3.8181 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4788 -2.1498 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 -0.5384 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 -1.9473 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4679 -0.1096 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 -1.2699 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7485 -1.5734 2.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 -1.5517 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 -3.1365 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6751 0.2696 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 2.0589 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7279 -1.7955 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 -1.3345 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3609 2.6688 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 3.5504 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1374 -3.7699 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3620 -3.3157 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 -5.2307 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 27 1 0 0 0 0 2 55 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 4 15 2 0 0 0 0 5 13 2 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 6 45 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 17757274 > 1 > 1 34 44 32 54 19 27 41 16 28 14 53 64 48 45 25 38 35 26 49 47 59 12 37 51 23 65 33 13 43 36 24 31 66 4 11 67 60 57 30 15 52 20 62 55 40 6 63 8 56 29 50 42 39 46 21 58 9 5 61 22 7 3 2 17 18 10 > 29 1 -0.36 11 0.37 12 0.37 13 0.72 14 0.28 15 0.72 16 0.72 2 -0.68 20 0.08 21 0.1 22 -0.15 23 -0.15 24 0.37 25 -0.15 26 -0.15 27 0.28 3 -0.84 4 -0.62 45 0.4 46 0.4 47 0.15 48 0.15 5 -0.62 51 0.15 52 0.15 55 0.4 6 -0.6 7 -0.62 8 -0.87 > 9 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 6 donor 1 8 donor 4 14 17 18 19 hydrophobe 4 3 4 5 13 cation 4 4 6 7 15 cation 4 5 7 8 16 cation 5 3 9 10 11 12 rings 6 20 21 22 23 25 26 rings 6 4 5 7 13 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 010EF45A00000001 > 108.5206 > 61.032 > 10074138 170 17547562687911353066 10411042 1 18126560116518920174 1100329 8 17981889636021706048 11370993 144 18411709798581635889 12293681 4 18122913023010862024 12403259 226 18407763637858049239 12549972 3 18114472214004740435 12788726 201 17616526264502473682 13140716 1 18411142416016178045 13540713 4 18333726944860605957 13583140 156 18411701006192633391 140371 6 17981891848187397644 14081887 123 18042681891961545329 14223421 5 18336827610384537069 14251757 5 17973162825021088334 14866123 147 16539047633971036526 15042514 8 17622159067214261588 15295992 7 18337961099778056033 15351339 4 17396410620737569561 17913733 40 18128815442337654176 18393751 57 17547849019937315297 20681677 76 18410851096821275413 21033648 29 17128988634916590746 21065198 57 18410009940234687583 21703447 108 18335974384924432811 221490 88 18410294718056975644 23557571 272 17823138002796485993 23559900 14 18409158887985284427 283562 15 17048504740620453286 4015057 19 18341034243161818781 469060 322 17620459651460584759 49207404 50 18193272112192235053 5081480 168 17057843725914317932 5104073 3 18408320016780475033 5171179 24 18410292527376261026 621550 34 18122348148975382777 6371380 46 18118961391665252069 6442390 28 17691411132458341256 6700243 42 15816537241145066476 6703917 75 17761231194691354180 7399639 24 18122344854751277907 79837 15 17404571668896918730 9709674 26 18409161134654113629 9981440 41 17909244103788887528 > 514.02 11.38 5.84 1.32 0.26 0.66 0.41 -5.89 1.19 8.86 1.68 -1.31 0.02 4.32 > 1079.927 > 287 > 2 5 10 $$$$