46943750 -OEChem-04192402123D 48 50 0 1 0 0 0 0 0999 V2000 -6.4195 0.1279 1.1956 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 3.3858 0.6437 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 0.0330 -0.5026 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1355 0.2680 -2.5564 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 1.5481 0.4667 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 1.0542 -0.4505 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 2.0715 0.3674 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2596 -1.0958 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9464 -0.4011 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3531 0.4657 -1.0962 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3028 -2.4250 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6547 -1.3368 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4296 -0.8869 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 1.4088 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8794 0.8569 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 -1.0094 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 0.8983 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 1.5067 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 -0.3597 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 -1.1080 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5647 -1.9053 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 2.6363 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 2.0209 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3737 -2.3477 1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -3.1452 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 1.1050 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5088 -3.3663 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0427 -0.4576 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3492 0.9227 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6044 -3.1624 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0448 -2.2681 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3075 -2.8598 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9704 -2.0310 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6630 -1.7606 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -0.3970 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 1.3451 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 -1.9888 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 2.4868 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -0.8962 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 -1.7590 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6716 3.1172 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9003 -0.2906 -2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 1.1715 -3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 2.4612 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0724 -2.5361 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9282 -3.9370 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 2.9219 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 -4.3313 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 26 2 0 0 0 0 4 10 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 17 1 0 0 0 0 5 26 1 0 0 0 0 5 44 1 0 0 0 0 6 14 1 0 0 0 0 6 23 2 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 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 12 35 1 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 2 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 27 48 1 0 0 0 0 M END > 46943750 > 0.8 > 1 51 103 141 56 170 76 151 65 138 104 131 81 130 121 16 112 28 78 172 53 26 118 133 88 154 139 64 108 157 83 149 152 87 84 86 91 41 44 92 169 68 111 109 137 162 171 49 21 89 95 57 164 142 37 160 69 23 153 61 175 71 140 144 97 113 6 59 100 66 30 67 124 116 31 22 146 120 166 40 93 42 122 110 102 25 80 14 45 17 54 161 148 125 145 55 34 33 43 167 36 150 129 165 29 32 128 74 143 101 60 85 24 158 115 107 99 82 4 10 174 77 90 159 13 75 117 127 106 94 35 155 96 12 136 2 39 156 48 3 73 15 27 105 52 18 47 173 46 72 98 135 5 147 11 70 7 163 19 50 168 79 58 38 126 123 132 20 119 114 9 63 134 8 62 > 38 1 -0.18 10 0.59 13 -0.14 14 0.05 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.08 20 0.18 21 -0.15 22 -0.11 23 0.44 24 -0.15 25 -0.15 26 0.69 27 -0.15 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.99 40 0.15 41 0.15 42 0.36 43 0.36 44 0.37 45 0.15 46 0.15 47 0.37 48 0.15 5 -0.55 6 -0.57 7 -0.49 8 0.14 9 -0.14 > 7 > 9 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 7 donor 3 8 11 12 hydrophobe 5 2 6 14 22 23 rings 6 13 20 21 24 25 27 rings 6 9 15 16 17 18 19 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 02CC4E0600000001 > 70.4394 > 45.719 > 10391435 84 18337095856941090984 11135609 12 18409737282942016465 11524674 6 17275384300635018527 117089 54 17826525649672802515 11963148 33 18262796251879803234 12082328 90 15574714668538723312 12166972 35 17821733862039378124 12422481 6 17561091335896798863 12643181 29 18335697226615882595 12760667 363 18343016714403702389 13008946 335 17697339326053234609 13782708 43 18343579630102666058 13941219 33 18342744039830604289 14150023 24 17837778825003049489 14211702 104 18342741772146387894 14251751 18 18335985362617416460 14279260 333 18261948549551917082 14420673 8 18336551612013433491 14461889 52 18270104826022881112 14931854 50 17968922180925713351 15064986 266 18413108351402396565 15082195 135 17823711944094035732 15183329 4 18410007728590787450 15230672 131 18116423744012385067 15352257 5 18411421700564965906 15684393 108 17749398104428921118 16110190 28 18270405017876067275 16114785 44 15194733286304292033 17627616 140 17895462636189478739 17686467 74 18412538809449545232 17780758 139 18202569510060986369 18927931 339 18343582941079502389 20281389 69 9655578526158074244 20721686 56 18343022147263720791 21150785 3 15068628201268993744 21196832 93 18262245533818576130 21307412 95 18188759683067003591 21403212 168 18342750603215827179 2260408 40 14692580909971411052 23424784 1240 18201729410100092094 23559900 14 18339910614971584641 25025965 108 17844785037079519406 25122255 55 18410859871439506394 2748736 6 9367353613268111962 4073 2 18412824660258964784 439807 62 18408044000622671210 445580 160 18410013229963455823 44802255 64 17313656033372541541 484985 159 18409449190016626403 5104073 3 18130783443803102136 5109719 28 17559377262986829840 5372103 7 12894251496067222315 54583773 228 18335991956885256916 57676310 167 18198349447506981049 6431902 208 18413384354136571910 8863177 126 18341611555617648986 999808 66 18343867710433311390 > 535.57 21.57 3.7 1.26 32.51 0.54 0.48 13.97 -1.32 -4.55 -0.96 -1.02 0.25 1.52 > 1120.871 > 306 > 2 5 10 $$$$