67512406 -OEChem-05042422003D 54 54 0 1 0 0 0 0 0999 V2000 0.0411 -0.8753 -0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 -3.8553 0.8279 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9485 -3.2247 -1.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3551 -0.4728 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9915 0.0893 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0973 0.5187 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7851 -0.6122 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2996 1.1626 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 -0.9337 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3672 1.5782 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 -1.6860 0.5416 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5854 2.1880 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6624 2.5716 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 -2.9764 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -0.5588 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 -1.5719 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 0.7766 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0752 0.0858 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 -1.2495 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 1.0988 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9188 1.8965 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4851 0.4218 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4334 2.0806 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8095 3.5482 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 0.9783 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4246 -0.5775 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4338 -0.3594 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 1.2220 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 -1.5288 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 0.0283 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9690 2.0403 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7283 0.4538 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0867 -1.5251 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 0.0070 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9431 2.3030 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6782 0.7031 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 -1.9389 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0030 1.4726 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2851 3.0777 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2869 3.3099 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5234 3.0068 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0084 1.6961 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 -2.6161 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 1.5691 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4086 -2.0569 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 2.1507 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4512 2.3316 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5581 2.4198 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8214 1.5339 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9179 1.6541 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 -4.6915 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3683 3.9918 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 4.1165 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8966 3.6565 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 51 1 0 0 0 0 3 14 2 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 67512406 > 1.2 > 1 24 71 56 73 11 45 70 20 28 37 15 78 92 82 100 95 41 62 81 88 29 39 42 47 66 61 51 26 69 55 53 33 38 43 27 10 52 93 34 97 59 8 17 60 67 14 5 21 19 40 74 84 96 98 90 46 18 94 32 77 65 2 30 9 91 6 72 50 44 16 76 23 58 48 75 25 49 64 63 31 35 89 13 86 80 36 87 85 22 79 99 7 54 57 4 68 83 3 12 > 19 1 -0.36 11 0.34 14 0.66 15 0.08 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.65 20 -0.15 21 0.06 22 0.42 3 -0.57 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 51 0.5 > 13 > 8 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 3 2 3 14 anion 6 15 16 17 18 19 20 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0406285600000001 > 40.4094 > 40.663 > 12838862 33 18340756096400264081 13150687 139 18059581243851914991 13673619 4 11097850800448529350 14251764 30 8790879666777331633 15238133 3 17676501565722625134 1768 4 18411991252537463873 18335252 114 18270959038729773365 20157964 124 18341898437705321847 20554085 129 18130492059983535203 20721686 146 18340773753965788940 21033648 29 18114181947198390551 21130971 5 12396843473806983792 21130990 3 8430325657845841096 21298829 104 18412831265855856193 21403212 168 18334292020316832851 21585482 111 18266461096044947272 21792934 111 18343577435918229800 22224240 67 18333450916139751375 33532 11 8718822085651270521 34934 24 18410574020186884082 3633792 109 18201726093831217394 4403749 210 18335987558221950531 465052 167 7853568015600092083 5283384 27 18408603656658202537 54039377 194 9007062370144860896 6327066 14 18413389856089696919 > 470.43 25.86 3.83 0.87 31.6 1.27 0.03 -37.28 -1.29 -0.45 -0.07 0.65 0.22 1.41 > 931.75 > 280.1 > 2 5 10 $$$$