67694351 -OEChem-05092413013D 52 55 0 1 0 0 0 0 0999 V2000 -6.6410 -2.1451 0.6737 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 0.5294 2.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 2.7470 -0.9532 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 1.4357 -1.6059 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9612 0.4394 1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 -3.8396 0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 2.0304 0.6114 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 -1.5822 0.2383 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7016 -0.2565 0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4888 0.6518 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 3.4034 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7455 -0.2078 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7911 1.5171 1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 1.1559 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1054 1.2052 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -0.4475 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 3.5388 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -2.4993 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 -1.2354 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1685 -0.4574 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 -1.7052 1.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 2.2393 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 2.4161 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 0.5111 -1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 -2.7328 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5678 -3.6013 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5172 2.9332 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 1.0283 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0149 -2.6679 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 -4.4043 -1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 0.1310 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 1.4903 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7189 0.1192 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1772 3.7149 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 4.0464 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 2.3366 2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7799 1.0923 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 4.5871 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 3.2296 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8299 -1.0586 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 -1.7181 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 -1.8943 2.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 2.9681 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 -0.4324 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8316 -3.7124 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 -3.1917 -2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -4.2748 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 3.8923 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0343 0.4834 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 -3.7676 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 -5.2014 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -4.8650 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 14 2 0 0 0 0 5 20 2 0 0 0 0 6 29 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 40 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 24 28 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 67694351 > 1.2 > 1 144 170 172 183 66 64 97 120 189 137 104 160 101 50 88 186 17 62 142 156 125 10 27 135 85 157 138 49 14 161 128 32 26 179 11 180 105 93 148 15 152 76 115 98 95 175 129 86 109 188 28 65 149 82 146 29 38 132 151 84 5 80 122 173 153 167 158 8 36 113 48 111 164 33 40 136 78 141 174 118 108 70 123 190 100 35 37 102 18 69 39 92 53 57 133 2 81 162 168 31 13 42 44 106 110 59 45 171 184 163 90 55 73 147 71 87 79 74 99 134 41 191 121 89 43 96 24 131 58 67 155 20 117 107 124 112 103 177 159 61 25 150 34 116 187 3 51 83 46 75 119 130 63 21 7 91 165 139 169 77 23 114 166 126 182 185 140 94 22 176 16 30 143 68 56 54 145 154 72 52 47 4 181 19 9 60 127 12 6 178 > 37 1 -0.28 10 0.14 11 0.3 12 0.09 13 0.58 14 0.54 15 -0.14 16 0.08 17 0.28 18 -0.14 19 -0.15 2 -0.36 20 0.65 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 0.77 3 -0.36 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.66 8 -0.73 9 0.36 > 8.2 > 9 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 8 donor 5 1 8 9 20 29 rings 6 12 16 18 19 21 25 rings 6 15 22 23 24 27 28 rings 6 2 7 12 13 14 16 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0408EF0F00000001 > 74.0253 > 45.705 > 10498660 4 8213561368498289148 10556698 54 8285932216266692219 10675989 125 12790928781259426362 10864689 126 18046902676556275287 10928967 22 17969784085733787728 117089 54 18197508328630879470 11796584 16 17970055656780313588 11991303 11 16952236627026921941 12047536 79 17846500318606041065 12107183 9 18339092527725027729 12422481 6 18343869922605277975 12623949 98 18335986453655323309 12633257 1 16271915026198395564 13150687 139 17315657346436188644 13561361 72 18409727335561064327 1361 87 18267305330951123974 13785724 45 18339933623227128637 13965767 371 12031782527371281520 14251740 57 18408887338704466166 14251764 30 18339084778601211702 14739800 52 11167949013611353285 14950920 106 17917718980844438083 15001296 14 17822575031416071371 150020 26 17915738687277937566 15274700 259 16807831163949596343 15320291 9 18194396916925167499 1813 80 17095798932220024629 18608769 82 18411138048003075374 1979834 28 18343015644402925370 20715895 44 9727362302771395252 20775530 9 18269264669678252734 21315759 227 18190449468559886990 22889206 1 17771051993716479449 25222932 49 18267303316859239284 3117164 225 18341899567709346137 345986 75 17775290451837407353 3862424 121 15502960622364143091 3886686 26 17983588398993101721 44317340 157 8646503933517389765 4435113 14 18042139798311791739 4461854 278 18270958081063414154 50009960 94 17970601134627394602 50080093 196 17834656559228996142 5104073 3 18343016662337347617 56633871 153 18272645728026380447 613672 6 18195222452772988116 7970288 3 18117834396309419538 86090 222 17458627869306691529 8863177 126 18409729547468448606 9555976 147 17418108620051635043 9980921 177 17987255343829186505 > 581.93 16 5.43 1.72 20.58 2.3 0.32 14.84 4.51 -3.15 -1.26 -2 0.32 2.55 > 1244.764 > 324.3 > 2 5 10 $$$$