71758944 -OEChem-04242408043D 65 69 0 1 0 0 0 0 0999 V2000 7.0071 -1.0997 1.9430 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 4.6265 -2.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 -3.9101 1.4492 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1443 1.9377 1.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 -2.2155 -0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8388 1.5529 -0.5585 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.5517 2.9995 -0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -4.2195 -0.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 -0.2469 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -1.1562 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -1.4781 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 0.3087 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 0.8964 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 2.6777 -0.7321 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4919 2.1994 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2789 0.8778 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 1.8984 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6543 2.2207 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 3.3153 -2.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -3.4828 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -0.1182 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9439 2.6075 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 1.0972 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5324 0.2569 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8774 1.5996 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7765 -5.5738 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 1.5782 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 -0.1259 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2001 -5.5774 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -6.3568 -1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6557 0.8364 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -0.8678 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1036 -0.3867 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4363 3.3288 1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -1.3950 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 -0.8847 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 -1.8843 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -1.4075 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 -0.4782 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 0.4962 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 3.4464 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 4.0098 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 2.9577 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 1.7817 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 2.7513 -2.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 3.4130 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9973 -1.1726 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1496 3.6672 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 -3.7654 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2697 -0.5162 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 5.0146 -2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 -6.0553 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 2.5283 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 -0.5053 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8908 -5.0867 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -6.6002 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 -5.0404 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 -6.3647 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 -5.9122 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 -7.3952 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 1.2102 2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9637 -1.8173 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4847 3.4150 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3423 3.8396 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8375 3.8054 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 19 1 0 0 0 0 2 51 1 0 0 0 0 3 20 2 0 0 0 0 4 25 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 42 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 52 1 0 0 0 0 27 31 1 0 0 0 0 27 53 1 0 0 0 0 28 32 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > 71758944 > 1 > 1 13 26 27 21 24 29 9 19 22 5 8 16 28 10 17 15 2 7 18 12 11 23 4 20 6 3 25 14 > 41 1 -0.19 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 17 0.41 18 -0.15 19 0.28 2 -0.68 20 0.69 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.08 26 0.3 27 -0.15 28 -0.15 3 -0.57 31 -0.15 32 -0.15 33 0.19 34 0.28 4 -0.36 42 0.27 47 0.15 48 0.15 49 0.37 5 -0.51 50 0.15 51 0.4 53 0.15 54 0.15 6 -0.81 61 0.15 62 0.15 7 0.03 8 -0.73 9 0.16 > 8.2 > 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 donor 3 26 29 30 hydrophobe 4 5 9 10 11 rings 5 7 13 15 16 18 rings 6 16 18 21 22 24 25 rings 6 23 27 28 31 32 33 rings 6 6 9 12 13 14 15 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0446F46000000001 > 88.327 > 71.228 > 10074138 170 18270104816420427434 10653451 467 18051426075550961274 1100329 8 18264211477118755493 11135926 11 18410286975201638493 11719270 70 18337679607537411489 12422481 6 18341054025559923540 12788726 201 17832999620980210846 13540713 5 18044380654743732092 13692114 37 18343303673816721623 14395042 24 18264196071493720987 14725015 67 17981052912410580238 14866123 147 18410566306082904570 15420108 30 18338511950645308299 15927050 60 18411146835385136214 16728300 4 17387679519097298608 20028762 73 18413674599768732695 20642791 13 18121493829020823528 21033648 29 18272082790715599464 21344244 78 17476061901717904426 21792965 215 16340017827224701322 22223350 30 18199186367852335105 22956985 138 17465949255069505514 3383291 50 18340204069176118666 38695281 34 18338520742458927563 3882209 13 17764567099551809358 392239 28 18131634465117672696 56633871 153 18335132107910075642 57527295 17 16969423496443189367 6058803 2 18045791349125549172 6679774 75 17969522453812796938 79837 15 18412832390767736851 9981440 41 18338807719467878715 > 654.9 12.64 7.91 1.61 10.67 15.4 0.17 -6.53 -9.11 -11.6 3.01 1.11 -0.43 -3.01 > 1420.88 > 363.4 > 2 5 10 $$$$