60621947 -OEChem-04252402143D 52 54 0 0 0 0 0 0 0999 V2000 -2.0160 1.4448 0.1026 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 2.3240 1.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 1.9111 -1.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7673 -2.3601 0.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5034 0.7367 -0.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 -1.9327 -1.2186 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 0.8616 0.9772 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 -0.0908 -1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 0.0609 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8646 -0.3646 -2.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6912 -0.2118 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 -1.0323 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 0.0145 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -0.7494 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 -0.3521 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 -1.8798 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 -2.6969 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 -1.4823 2.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 -2.2463 1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 -0.9658 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 -1.8284 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 0.2530 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7381 1.1322 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2935 2.1530 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 2.9472 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 1.6545 1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 2.6997 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 -1.0399 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 0.4402 -2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3007 0.7004 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 -0.8902 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3379 0.5798 -2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 -1.0024 -2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2415 -0.7415 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2086 0.7404 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3245 -2.0391 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7420 -1.1469 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 -0.4741 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 0.2269 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -3.5656 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -3.0800 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -1.7675 3.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -3.1235 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -1.4439 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2145 -1.5949 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 -0.6442 -2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5689 0.8268 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 -0.0732 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 2.3366 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 3.7564 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 1.4193 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 3.3052 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 6 44 1 0 0 0 0 7 23 1 0 0 0 0 7 26 2 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 60621947 > 1.2 > 1 189 142 152 168 153 155 32 88 213 113 62 23 56 221 115 147 95 77 215 149 67 105 157 118 138 91 136 209 29 196 200 42 164 167 89 119 181 197 73 2 159 7 111 107 145 94 158 151 3 53 226 46 50 87 45 36 81 223 120 177 131 125 133 114 212 124 163 97 187 31 121 21 141 171 156 76 160 166 112 154 207 198 123 57 55 85 204 225 11 63 52 59 148 175 17 139 185 103 92 66 49 143 134 180 188 108 116 199 75 106 220 205 129 203 165 48 174 15 84 44 100 201 214 135 195 202 117 6 27 186 38 192 70 40 144 150 4 217 172 99 137 69 58 96 211 26 90 71 39 68 140 10 13 161 183 127 173 218 208 35 193 28 33 146 109 122 179 191 224 64 9 34 82 43 60 72 80 184 216 5 12 110 194 8 79 98 219 101 37 170 162 132 83 30 16 93 65 104 210 86 74 178 102 206 130 126 18 182 222 19 51 176 128 61 78 25 169 14 41 54 190 47 20 24 22 > 33 1 1.45 13 -0.01 14 -0.15 15 -0.15 16 -0.14 17 0.44 18 -0.15 19 -0.15 2 -0.65 20 0.06 21 0.57 22 0.14 23 0.17 24 -0.15 25 -0.15 26 0.16 27 -0.15 3 -0.65 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 44 0.37 49 0.15 5 -0.85 50 0.15 51 0.15 52 0.15 6 -0.73 7 -0.62 8 0.36 9 0.36 > 9.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 13 14 15 16 18 19 rings 6 5 8 9 10 11 12 rings 6 7 23 24 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 039D047B00000001 > 39.2156 > 40.615 > 10366900 7 18188226316151555918 11135609 187 18338800133955292437 11725454 13 17749105591054053907 12011746 2 18260555532542690564 12166972 35 18060136484639758730 12467345 10 17775567533125163013 12596599 1 17058668261140350374 12788726 201 14620246298288566723 12838863 1 18337379475391591690 13402501 40 18334020501427430324 1361 2 18268707388733710189 13773456 30 17979630466007172064 14251764 3 17530675511610027239 14931854 50 18337121081489521908 14957384 54 15864082004417893470 15163728 17 16371274516630731597 17349148 13 18333735719093793077 19930381 70 18269561537369560622 20429585 67 18409452501273024035 20691752 17 17822581486314021576 20775438 99 18127669729261943735 23419403 2 18117588260376251331 23559900 14 18115036302161398284 238 59 18341053003457472548 463206 1 18059852921564728039 474 4 18407761451587488863 484989 97 18265346168819034406 508706 21 18113905914003539165 57359948 33 15939182966039940967 6669772 16 18114453569710145658 > 526.95 10.62 3.16 1.92 8.12 0.38 -0.44 -0.11 5.11 -3.2 -0.2 0.94 -0.5 0.21 > 1093.136 > 300 > 2 5 10 $$$$