52062154 -OEChem-05052408503D 49 51 0 0 0 0 0 0 0999 V2000 -8.0468 2.7723 -0.2712 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3474 0.8075 0.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 -0.6519 0.7606 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 -0.2790 -1.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 -0.7462 0.7022 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 0.0968 -0.2425 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -2.6340 -0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 -2.1853 -0.6176 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 -1.3731 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 -0.3455 1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -0.4119 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 0.6346 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -1.6561 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 0.1711 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7414 0.9282 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 -1.7077 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3297 -0.4740 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4046 1.6673 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8876 1.7224 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 -1.0258 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -0.1093 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6963 -0.4081 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 1.0805 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7679 0.4828 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 1.9716 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7249 1.6728 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 -2.2908 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 -1.6502 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 0.1458 2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 -1.2266 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 0.4555 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 -0.9122 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 0.8655 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 1.5778 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5221 -1.3078 2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 -2.6687 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4248 -0.4354 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0915 -0.9704 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9850 -1.1318 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4796 1.7988 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9515 2.6555 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2584 1.1239 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9162 2.0865 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2221 2.5935 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 1.1530 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7513 -1.3296 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6881 1.3482 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6300 0.2371 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5636 2.8951 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 14 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 20 2 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 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 13 36 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 M END > 52062154 > 1.2 > 1 84 24 40 60 106 87 99 53 7 25 18 11 64 105 45 95 17 90 20 56 107 67 43 78 94 42 48 47 36 52 100 98 85 51 10 30 32 66 86 83 72 37 71 2 28 77 88 97 9 13 49 16 57 75 4 31 69 74 55 70 102 91 103 44 29 58 92 96 21 76 35 23 89 15 81 104 68 34 12 50 14 110 108 27 5 38 93 101 65 39 6 80 59 73 33 54 79 61 82 46 3 19 63 109 26 41 8 62 22 > 27 1 -0.18 10 0.27 11 0.3 12 0.3 13 0.45 14 0.78 15 0.28 16 0.3 2 -0.43 20 0.43 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 3 -0.28 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 6 -0.66 7 -0.34 8 -0.34 9 0.27 > 7.2 > 6 1 4 acceptor 1 5 cation 4 15 17 18 19 hydrophobe 5 3 7 8 16 20 rings 6 21 22 23 24 25 26 rings 6 5 6 9 10 11 12 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031A67CA00000001 > 53.8509 > 30.447 > 10 15 14490476391159852294 10669705 176 18410854365471170991 10670039 82 18341610387444956617 10835480 77 17989207079683687128 11181472 205 18333455340420653676 11475781 23 18343027692334622214 11719270 70 17489869315779875326 11823591 26 18040712559146205467 11963148 33 9943537280126040332 125118 31 18335984268298152380 12616971 3 15285642148686387806 12838862 33 18188477017930749077 12895836 83 18413106152605481015 12895837 130 18336552728034686253 13668630 136 13470681547469340741 13673619 4 8862943866317257510 13690498 29 17273967125148266583 13782708 43 9295021141534197676 13914758 101 18412265021946965762 14123256 34 10087634905921328029 14257110 125 18335420162834407051 14556957 393 15482123767993371256 14767858 380 14477247072045128574 14849402 71 14201979972397889438 14931854 50 17774720862397140361 15183329 4 18131352981555619642 15352257 5 8358265843282998776 15510800 12 10663810932253924861 15716309 27 8790889579372031130 1577012 14 18335413544237199419 15778101 99 18261112985022706763 16992779 147 14202269169931520582 17780758 139 11674874486264048423 18608769 82 18341618178842990915 190975 80 8214136356928094520 20105231 36 14056716825921691656 20281389 69 17967248689282378948 20505436 4 18187640289561055747 20526848 3 18187366519454356445 20621476 66 18260268559717761820 21150785 3 15482671295046019072 21298829 104 18335986376884456357 21304304 249 8934707904068098593 21424621 283 18260831518456335962 21756936 100 18040998470903338955 21774942 28 18200597995054294920 23198884 109 18202002123110929199 23389318 12 12679173934565519320 23559900 14 17489019461245696499 23569943 247 10445724948716512652 249057 25 17024037144794994823 2838139 119 18412824715835005365 3004659 81 13110955414746720371 3009799 131 17775286080008520986 312425 54 11891601383288100477 3178227 256 14201114622766560644 3633792 109 18271249322864223826 397830 11 10809630358778024990 406291 66 10735872863902775445 4093350 32 17749665200002675522 445580 204 18409448072818954441 474113 269 17916591917798641174 5104073 3 16009599139018577648 5385378 56 17530678771691094066 54039377 194 11023819596398671777 543368 44 18410855426902755013 5470011 282 14692569935617975296 5718773 13 10015572909890373533 57634706 306 17202468065931714168 58260988 521 12540690410603036968 5937810 71 17774727459836581745 59682541 35 11891339763734014332 59682541 52 16917066624921981261 5969126 39 13901914388275113427 6327066 14 18410008802690736005 6328613 192 18261115226943056580 636775 72 18411416228365791377 636775 8 8069756226017345928 9896288 288 10665487623129812807 > 499.41 24.63 2.36 1.28 5.7 0.11 0.05 20.06 -4.22 -3.19 0.06 1.18 0 -0.06 > 1044.647 > 286.1 > 2 5 10 $$$$