5324264 -OEChem-12232223143D 67 70 0 0 0 0 0 0 0999 V2000 -5.2338 -0.9983 -0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 -2.6431 -0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7048 1.7376 1.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -2.4040 0.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 0.7228 1.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 -4.6128 -0.7779 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2299 0.0055 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 0.4217 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 -0.4314 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9271 -0.7542 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 -1.4051 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 -1.6042 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 -1.3549 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 0.5836 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7263 1.2643 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 -0.2830 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 -2.5224 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 -1.7652 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4422 1.4652 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8797 0.3682 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2651 -0.6669 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 -0.1848 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 -2.4336 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 -3.5992 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 -3.5536 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 0.8471 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2029 2.0237 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 2.9913 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 4.0965 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5052 2.4377 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 3.5603 -1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 -2.5115 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 3.6717 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 3.1084 -1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 4.4227 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4506 2.0365 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 -2.6790 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1483 2.3813 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7057 1.0775 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1445 0.8106 -2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2659 -0.5269 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8094 -0.9748 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1087 -0.0045 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6575 -1.5800 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 -0.5434 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 0.2386 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 -4.4742 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 0.6007 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8979 2.4343 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6171 3.4474 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 4.7774 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 4.7026 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 2.4915 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5837 2.5837 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 1.7142 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 3.3839 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 3.0194 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -4.6191 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2186 -1.7325 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9189 -2.3655 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9624 -3.4795 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 2.3606 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1653 2.6246 -2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 3.9039 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 4.3667 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 3.9991 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6264 5.4730 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 53 1 0 0 0 0 4 23 1 0 0 0 0 4 32 1 0 0 0 0 5 16 2 0 0 0 0 6 25 1 0 0 0 0 6 58 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 22 1 0 0 0 0 13 23 2 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 17 24 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 5324264 > 1 > 1 32 34 7 27 33 24 31 29 12 3 18 21 28 19 14 10 4 15 9 26 30 35 6 20 2 11 13 17 22 8 23 16 5 25 > 41 1 -0.36 10 0.08 11 0.09 12 0.08 13 -0.14 14 0.08 15 -0.29 16 0.4 17 0.08 18 -0.15 19 -0.18 2 -0.17 22 0.28 23 0.08 24 -0.15 25 0.08 26 -0.29 27 -0.28 28 0.14 29 0.14 3 -0.53 30 0.14 31 -0.29 32 0.28 33 -0.28 34 0.14 35 0.14 36 0.15 37 0.15 38 0.15 4 -0.36 47 0.15 48 0.15 5 -0.57 53 0.45 57 0.15 58 0.45 6 -0.53 7 0.42 8 0.03 9 0.09 > 6.4 > 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 3 33 34 35 hydrophobe 3 7 20 21 hydrophobe 4 27 28 29 31 hydrophobe 6 1 7 8 10 15 19 rings 6 11 13 17 23 24 25 rings 6 2 9 11 12 16 17 rings 6 8 9 10 12 14 18 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 57 > 00513DE800000001 > 117.4357 > 71.139 > 10439779 11 17545873193728022728 10483366 6 18336283301422572420 10673678 19 18338239396151907113 11513181 2 18269848509852013645 12166972 35 18340770347486107483 12403259 226 17979070488207393330 12422481 6 17749936869094509557 13560911 43 18262233314367379978 1361 2 18409730694108607201 14068700 675 18129947746314619210 14117953 113 18409442614126706564 14790565 3 17979355592236108435 15081414 286 18407758131899905837 15082195 135 18195508510648615279 15297060 5 18128542763506765344 15400415 2 17833553770588698277 15420108 30 17831849523898003256 15439362 3 18335987566104977172 15840311 113 18336551517793288493 1979834 28 18409724093081957776 21033648 144 17752193140137695189 21267235 1 18130791097255832091 22149856 69 18272943734928462219 23522609 53 17702685314779589249 23559900 14 18201431428862488451 245318 6 17825117153353891749 3004659 81 18270959051013685090 3380486 145 17617681864308479024 3493558 16 17984707718804435889 350125 39 18271243803103079482 38695281 34 18193279812873132245 397830 11 17895768412844789843 4017518 198 18196948867092515132 4144715 1 18114472223459863945 4409770 3 16823904738987873002 46194498 28 18334292033143231718 474 4 18261392312003910696 513532 50 18201731660583541892 5265222 85 17611485403069033964 53794403 172 18409736183377634758 6287921 2 18411984624574445136 6700243 42 17194629367942984598 > 685.07 13.93 5.96 1.31 21.72 1.06 0.03 1.13 0.16 -10.41 2.4 -0.35 0.9 -0.12 > 1488.283 > 375 > 2 5 10 $$$$