44246584 -OEChem-03282420533D 94 97 0 1 0 0 0 0 0999 V2000 -0.4310 3.3842 0.6108 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 4.9733 2.6697 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 -0.9373 1.7758 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.8782 -1.3215 0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 -0.5910 -0.8632 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 -0.4425 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0130 -0.1496 -0.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5643 -0.1731 1.5117 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1709 -2.2464 0.5835 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 -0.2922 1.3503 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8767 -1.4952 1.2751 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4113 -0.8017 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 -1.3314 -1.8687 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5342 -0.2007 2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -0.2974 3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 -1.5834 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4879 -0.2109 3.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 -1.0775 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 -2.6369 -2.2220 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6735 -2.9963 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 -0.6488 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 0.8597 -0.6192 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9109 0.0354 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7502 -3.5330 -3.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -3.5924 2.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 0.7953 -2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9396 -3.4059 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 1.1382 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 -0.9579 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6981 1.4810 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 2.1757 -2.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 -2.8789 -4.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 -5.0668 2.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0961 2.3511 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 3.0822 -2.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 2.0085 -4.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 2.4699 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 3.0370 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 3.2748 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 3.8416 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 3.9607 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 0.7272 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -1.0163 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 0.2534 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 -1.2681 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 -0.7151 -2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 0.7137 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2113 -1.0522 2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 -0.8806 3.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 0.7115 2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 -2.5650 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -0.8310 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6408 -1.0848 4.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 0.6840 4.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 -1.1475 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -2.1128 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5354 -2.4146 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 -3.5653 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 -3.1594 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 1.6175 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6093 -0.0088 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 -0.5048 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 -4.4366 -3.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8346 -3.8931 -2.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 -3.0526 3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 -3.4758 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 0.2528 -2.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 0.2185 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 -3.7292 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4834 -4.3215 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6019 -2.8531 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 1.4971 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5506 1.8613 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0559 1.5116 -2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 1.9078 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 2.6663 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4684 0.2750 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 -2.4979 -4.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9399 -3.6097 -5.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -2.0523 -4.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 -5.6433 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -5.4714 3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 -5.2138 3.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0971 -2.6469 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3951 -2.8503 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 3.3783 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1010 4.0138 -3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1697 2.6149 -3.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 2.9796 -4.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 1.3924 -4.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 1.5303 -4.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 1.9387 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0068 2.9501 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 4.3683 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 41 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 6 29 1 0 0 0 0 7 28 1 0 0 0 0 7 29 2 0 0 0 0 8 21 2 0 0 0 0 8 77 1 0 0 0 0 9 29 1 0 0 0 0 9 84 1 0 0 0 0 9 85 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 19 57 1 0 0 0 0 20 25 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 22 60 1 0 0 0 0 23 30 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 32 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 33 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 31 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 30 34 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 31 76 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 37 39 1 0 0 0 0 37 92 1 0 0 0 0 38 40 2 0 0 0 0 38 93 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 94 1 0 0 0 0 M END > 44246584 > 1.4 > 1 3 4 46 64 84 87 53 25 88 15 77 13 47 83 52 38 65 95 26 81 86 43 48 70 57 30 75 58 62 63 6 33 54 96 27 14 40 85 94 7 61 66 82 67 11 22 71 93 79 72 68 39 28 60 45 74 99 24 73 69 90 16 32 18 50 59 42 89 56 36 41 51 10 34 17 80 9 37 49 21 20 35 92 98 19 31 2 8 78 55 91 97 12 5 29 23 76 44 > 34 1 -0.18 10 0.27 11 0.37 12 0.27 13 0.37 15 0.27 16 0.37 18 0.37 2 -0.18 21 0.55 22 0.37 23 0.37 28 0.25 29 0.55 3 -0.81 30 0.14 34 -0.14 37 -0.15 38 -0.15 39 0.18 4 -0.79 40 -0.15 41 0.18 5 -0.79 6 -0.79 7 -0.7 77 0.4 8 -0.85 84 0.4 85 0.4 9 -0.85 92 0.15 93 0.15 94 0.15 > 16.4 > 13 1 27 hydrophobe 1 3 cation 1 32 hydrophobe 1 33 hydrophobe 1 8 donor 1 9 donor 3 31 35 36 hydrophobe 4 4 5 8 21 cation 4 6 7 9 29 cation 5 3 10 14 15 17 rings 5 4 5 13 16 21 rings 5 6 7 22 28 29 rings 6 34 37 38 39 40 41 rings > 41 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02A3263800000001 > 98.5894 > 65.973 > 10974685 15 17915438683934052946 11049842 53 17340109062696700059 11513181 2 17698132369376415409 12788726 201 18411696591145633657 13761468 95 18048867498997059213 15160629 131 17625815342502666199 15297060 5 17701537308112006641 15876981 60 18339639044341790525 16067690 210 18272926137361292620 16991981 162 18188506785652082738 19319366 153 18118400644786960571 21033650 10 18341601633795205650 21223535 225 18113897140139442124 21792964 463 17900239941962358989 21987440 362 17123926371987278944 22122407 14 16951961752829278301 25223398 141 18131342008357114502 3552219 110 17242187957750525803 4435113 14 16774075155284868672 46939830 39 11577934037123319963 50150288 127 18044968837260556977 6700243 42 17558856071913010100 > 812.63 13.93 6.37 4.38 21.44 1.67 -1.97 4.64 -6.44 -9.47 1.92 1.42 -1.87 -6.02 > 1653.42 > 476 > 2 5 10 $$$$