46263088 -OEChem-04262421443D 52 55 0 0 0 0 0 0 0999 V2000 -4.9992 -1.7197 -0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 -0.6473 1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 -0.5382 -1.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 0.0530 0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1607 1.4644 1.3144 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 1.9541 -0.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 0.3532 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 -0.9525 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3672 -0.4166 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 1.2651 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -1.2576 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4576 -0.7354 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 2.3402 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 0.8618 2.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 2.6310 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -0.5856 2.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 2.8863 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 3.5174 -1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 3.7664 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7288 4.0778 -1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -1.7892 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 -1.7309 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 -3.0169 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -2.9003 -1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -4.1865 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -4.1281 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 -0.5656 -2.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -0.5708 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 0.9012 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 -0.5996 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 -1.8788 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 -1.3156 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7402 0.3539 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 -2.0496 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1069 -0.3784 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7764 0.1612 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3365 -1.1427 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 1.4603 2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 0.9293 3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 -0.9667 3.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2213 -1.2260 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 2.6467 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 3.7651 -2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5505 4.2154 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 4.7649 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 -3.0767 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -2.9313 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 -5.1423 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 -5.0394 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 -0.9202 -3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 -1.1324 -3.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 0.4677 -3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 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 15 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 2 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 46263088 > 1 > 2 102 21 51 93 152 69 108 187 54 107 83 124 179 183 155 84 11 118 166 170 70 178 18 130 153 173 67 177 129 87 182 160 151 135 94 19 74 79 171 162 60 95 65 98 20 141 78 128 63 23 49 164 157 33 62 106 71 132 53 41 12 66 9 137 140 100 104 133 40 163 123 72 144 96 75 5 7 184 156 115 136 82 110 172 99 154 158 149 32 122 146 77 26 22 117 150 59 185 15 29 4 50 6 127 14 176 30 186 57 119 80 159 76 31 134 28 34 44 109 47 131 121 16 161 42 143 13 165 145 126 36 120 139 97 37 142 24 86 103 85 167 39 81 148 25 88 45 105 89 27 92 125 175 17 68 91 35 64 73 10 111 58 46 61 48 138 55 56 114 112 174 168 52 101 116 90 8 181 43 113 169 147 3 180 38 1 > 35 1 -0.56 10 0.01 11 0.28 12 0.28 13 -0.15 14 0.26 15 0.23 16 0.28 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.36 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.05 6 -0.57 7 0.45 8 0.27 9 0.27 > 8.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 5 6 10 cation 5 5 6 10 13 15 rings 6 1 4 8 9 11 12 rings 6 13 15 17 18 19 20 rings 6 21 22 23 24 25 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02C1EB3000000002 > 72.5114 > 45.786 > 10721379 63 18340786891658414201 11477941 20 17832455028481943582 11991303 11 17467361453327939684 12539773 59 16670814305934208580 12788726 201 17468217551498555259 13004483 165 17905619804104337565 133893 2 18340216270914020801 13583140 156 17191478142164699490 13690498 29 17692548710371576654 14863182 85 18056183898602354313 15664445 248 18334295344515609112 17138139 8 16979537856677869375 17492 54 18190477119717522884 1813 80 18338520725242161339 20567600 347 18048601705035096725 20600515 1 17699572433266354513 20775530 9 18127969702873599335 21421861 104 18342749528588104337 22907989 373 17472712325194992708 23419403 2 16808937400631246720 23598288 3 17395883975805299241 238 59 18046936997260044996 26353 1 18263082111009735657 35225 105 16893971705282384543 38695281 34 18047748492581141897 5265222 85 15529699202847945798 563151 74 16770090520839824689 6438718 38 16311083736842907918 6669772 16 18119532295998241252 > 523.1 6.85 5.93 2.26 12.84 1.88 -0.03 -6.46 1.07 -7.1 1.95 -0.9 -0.13 -0.69 > 1124.578 > 287.8 > 2 5 10 $$$$