60555138 -OEChem-04192423053D 59 62 0 1 0 0 0 0 0999 V2000 -1.9803 1.3653 -1.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0620 -0.9836 2.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5687 2.1922 -0.8559 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6557 0.0867 0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 0.5896 -0.3955 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 1.3069 1.0858 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 -0.2885 0.5902 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 -0.4369 -0.0966 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3364 -1.7369 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 0.6277 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 1.4152 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 -2.7019 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 -1.9715 -1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4491 -0.2242 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 1.2321 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 2.0462 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -3.9016 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3365 -3.1713 -2.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 2.4124 -1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7782 0.3637 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 -4.1362 -2.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9981 3.0437 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 3.2268 -2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5678 1.8560 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9151 1.0786 1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8009 -0.2782 1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0298 1.5707 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4937 -0.2684 1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0754 0.2869 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3041 2.1359 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3270 1.4940 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -1.4005 2.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5014 -2.6326 1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0593 -1.5040 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5807 -2.6940 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -0.6188 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 0.6539 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 -0.1058 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -2.5327 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 -1.2346 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 0.4258 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -4.6530 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1040 -3.3529 -3.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 2.6188 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 -5.0700 -2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 3.6918 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 4.0051 -2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7343 1.1664 2.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6211 1.8690 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 1.0958 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6266 -1.2214 2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2559 2.1203 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8721 -0.2131 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4989 3.0795 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3189 1.9348 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0996 -1.3418 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 -3.5433 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8991 -1.4976 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0328 -3.6433 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 2 0 0 0 0 3 24 2 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 37 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 38 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 50 1 0 0 0 0 7 28 1 0 0 0 0 7 34 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 18 2 0 0 0 0 13 40 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 27 30 2 0 0 0 0 27 52 1 0 0 0 0 28 32 2 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 60555138 > 1.2 > 2 65 200 59 84 38 69 168 43 144 136 90 116 211 120 206 66 63 46 141 132 209 18 176 22 82 71 113 74 217 83 86 172 61 161 179 110 123 97 142 53 62 181 77 156 34 6 54 186 216 67 140 201 50 27 41 165 8 70 29 203 4 190 115 185 193 51 183 101 64 180 103 207 205 100 130 129 138 159 173 124 135 57 213 208 139 171 17 128 91 42 13 147 32 75 20 33 31 117 160 196 212 152 58 52 178 198 170 49 214 106 55 199 204 79 111 45 151 195 126 37 60 155 192 137 35 164 96 30 169 194 163 202 210 119 143 146 36 7 24 68 166 148 87 88 40 56 95 157 92 9 188 182 184 108 153 11 131 99 73 145 14 122 10 72 154 104 48 19 39 1 114 16 149 125 191 121 175 107 105 15 112 158 162 109 85 93 187 81 5 134 102 44 26 94 197 167 3 177 174 150 76 215 118 28 78 189 23 133 127 80 89 21 47 25 98 12 > 56 1 -0.57 10 0.57 11 0.12 12 -0.15 13 -0.15 14 0.54 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 0.44 26 -0.15 27 -0.15 28 0.17 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.16 35 -0.15 37 0.37 38 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 -0.62 8 0.5 9 -0.14 > 11 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 6 11 15 16 19 22 23 rings 6 20 26 27 29 30 31 rings 6 7 28 32 33 34 35 rings 6 9 12 13 17 18 21 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 039BFF8200000002 > 103.3247 > 55.824 > 10319688 67 17561082510218942747 10622 236 17908682266643829814 10677351 27 18040436633641845950 11135926 11 17533215517390175556 11331351 85 18407755928909347996 11387372 6 17023190457049678835 12107183 9 18411420626464413332 12144603 126 18410017667677821444 12373685 5 16272201968757755885 12422481 6 18410011052800223494 13673619 4 14923943470565397461 13782708 43 14852154191613745681 15064986 96 18338812143021085643 15320294 125 18412825776385797100 15392192 29 18260548948838276210 15669420 48 12901553451333522084 15684393 108 17022908918023153510 16993089 31 16877657968136115451 16994733 274 15267071303114726897 19246450 95 18340767027535098269 19301679 30 18115028507255321940 19303781 99 17532070745613201562 20554085 129 17203611467376756379 21049683 271 9943516389799868267 255183 313 18341611538723091029 312425 54 18131058381955197170 335507 130 18040713689418930108 3552219 110 12973892464244633013 3918712 181 10519686896819712858 44880168 125 18339066121912202334 563151 248 18412262839444183595 57527293 21 18340201990517261132 57816373 69 18343015589317358972 6058803 2 17978793733251996661 6679774 75 18188505626149173350 6691757 9 17918270970194463015 > 682.75 24.75 4.52 2.54 7.24 3.3 0.25 0.05 -21.65 1.34 3.76 -1.21 0.66 -5.9 > 1482.485 > 368.1 > 2 5 10 $$$$