70676311 -OEChem-03192403133D 66 69 0 1 0 0 0 0 0999 V2000 0.7964 1.0595 -1.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9608 1.2939 1.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 3.2433 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 -5.0039 2.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 1.8052 -0.6372 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 -1.3348 -0.4347 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.4842 2.1638 -0.4092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -0.6215 -0.5386 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5045 -1.5315 -0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4445 -0.1392 -0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 0.9443 0.5614 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9226 2.1922 0.5106 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9854 0.6299 -0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1738 2.1068 -0.8131 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0096 2.7284 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 -0.8467 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 3.2248 2.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2994 3.1892 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6178 -0.9279 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 -2.7924 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 0.5718 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3048 2.7285 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2276 0.8160 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 -3.1883 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7577 -0.9399 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 -1.8524 -2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0553 -0.2938 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -4.6997 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 -1.6172 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3428 -1.2459 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7373 -0.7223 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5236 -0.9402 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 0.1316 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 2.3401 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8043 1.2286 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 3.0365 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -1.0238 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 -1.3772 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 2.8763 3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 4.3189 2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 2.8457 3.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 2.8397 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 2.7870 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 4.2819 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 0.0991 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 -3.2835 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 -3.2156 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1203 3.7921 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 -2.7297 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -2.8218 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 -0.5480 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5249 -0.2990 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -1.9391 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 -1.4296 -2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 -1.9458 -2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.8556 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 -5.1051 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 -5.1841 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 -2.6227 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8018 0.8106 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -5.9721 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2922 -1.8973 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0684 -1.8454 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1364 -0.1456 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5312 -0.5400 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1806 -1.5158 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 28 1 0 0 0 0 4 61 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 22 2 0 0 0 0 7 23 1 0 0 0 0 8 21 2 0 0 0 0 8 29 1 0 0 0 0 9 27 1 0 0 0 0 9 29 2 0 0 0 0 10 27 1 0 0 0 0 10 30 1 0 0 0 0 10 60 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 M END > 70676311 > 1 > 2 37 45 80 78 13 27 10 61 54 66 68 83 82 49 34 71 95 62 47 9 97 63 40 86 14 25 96 70 44 21 4 65 77 19 91 55 59 72 84 79 3 28 69 67 52 33 90 75 64 17 57 87 92 16 51 20 43 94 35 58 81 11 30 53 76 46 39 50 93 73 41 31 8 38 56 88 32 26 89 42 23 1 60 48 5 85 74 15 7 22 29 18 6 36 24 12 > 34 1 -0.56 10 -0.87 11 0.28 12 0.28 13 0.28 14 0.54 15 0.56 16 0.27 19 0.27 2 -0.56 20 0.27 21 0.11 22 0.04 23 0.23 27 0.41 28 0.28 29 0.47 3 -0.56 30 0.51 31 -0.29 32 -0.3 4 -0.68 48 0.15 5 0.05 59 0.15 6 -0.81 60 0.4 61 0.4 64 0.15 65 0.15 66 0.15 7 -0.57 8 -0.57 9 -0.62 > 11.2 > 18 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 4 donor 1 6 cation 3 15 17 18 hydrophobe 3 19 25 26 hydrophobe 3 5 7 22 cation 3 5 8 21 cation 3 8 9 29 cation 5 1 11 12 13 14 rings 5 2 3 11 12 15 rings 5 5 7 21 22 23 rings 6 8 9 21 23 27 29 rings > 32 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 04366F5700000002 > 73.9055 > 92.497 > 10316853 100 18334859450016167362 114674 6 18409444825617937506 12522641 24 18202563999718088211 12633046 712 17974838489178890389 12788726 201 17551794716693195732 13533116 47 18130509721083974561 13540713 4 18339347587898831677 13617811 41 18113906004345819053 13631057 29 18264779761986126302 14347424 109 17988931085138188449 14565420 104 17486763344842815920 14863182 85 18189331432442777148 15475509 35 18408041788783176371 19319366 153 18261115162603404718 21033648 29 15983397552962719482 21130935 74 18201727314646642135 21421861 104 18339067276641070851 21703447 108 18342447141278732721 21792934 111 18413388740411407001 22182313 1 18189596337889503341 23559900 14 18410849962686847460 3411729 13 17987517181619618868 350125 39 18340773658995894821 4093350 32 16415206697724847604 5104073 3 18272937099024790721 5265222 85 17837771493889532804 5776283 40 18264783206633897206 86090 222 18334576871148258138 9896288 288 16754088563585557312 > 605.18 15.08 5.2 1.61 34.27 3.13 0.51 6.67 1.68 -7.31 3.32 -1.96 0.17 2.13 > 1272.535 > 340.8 > 2 5 10 $$$$