22511579 -OEChem-05042412403D 53 56 0 0 0 0 0 0 0999 V2000 -4.2951 -0.3638 -2.1964 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5445 -2.6742 0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 2.2982 -0.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4323 -1.7657 0.5388 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 1.5079 1.3662 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 0.6685 0.7837 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 1.6283 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 -0.7644 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6465 0.3055 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 2.3159 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8337 -0.0726 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 -0.5059 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 0.4271 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5770 -0.4874 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7653 -0.3432 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 -1.7313 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4670 0.1682 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 0.8598 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 1.1124 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7893 -2.9135 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8146 1.5607 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4948 -0.0309 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2704 1.2859 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4732 -1.2457 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0924 -0.0404 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2858 1.0866 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1750 1.7434 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5080 -1.8457 -1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1272 -0.6405 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8349 -1.5431 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0039 2.3215 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 1.4457 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9774 0.4761 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 -0.4039 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 3.2704 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3881 2.5252 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 -1.0163 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 1.3960 -2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 1.8451 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 0.8673 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 -2.6490 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 -3.2065 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -3.7780 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 0.1292 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -0.5388 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1976 1.8176 -2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 -1.4878 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3326 0.6627 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9922 1.4400 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7924 2.6125 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2806 -2.5480 -2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1605 -0.4045 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6406 -2.0100 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 5 40 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 6 44 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 22 2 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 17 23 2 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 22511579 > 1 > 1 162 13 146 89 172 98 136 164 127 51 117 11 63 86 6 62 166 106 94 132 154 99 160 16 163 91 81 39 57 123 72 9 114 88 5 145 60 144 7 129 157 44 56 150 111 158 22 128 141 152 25 23 115 131 153 167 20 93 105 108 73 121 140 43 139 148 102 100 71 59 33 138 90 103 67 85 79 41 2 149 156 27 80 75 48 130 29 96 110 165 125 65 18 155 10 36 21 35 64 173 31 161 40 46 151 42 169 77 32 174 70 104 142 19 171 47 95 113 107 97 101 15 3 28 76 168 137 8 118 17 126 84 78 69 112 50 61 66 170 147 54 83 109 119 133 14 124 4 53 92 49 87 55 120 143 74 52 159 37 34 82 134 12 24 26 122 135 30 116 45 58 38 68 > 43 1 -0.2 10 0.3 11 0.1 12 -0.15 13 0.12 14 0.09 15 -0.14 16 0.54 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 0.69 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.37 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 8 0.12 9 0.14 > 7.4 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 6 14 17 22 23 26 27 rings 6 15 24 25 28 29 30 rings 6 8 11 12 13 18 19 rings 7 1 4 8 11 14 16 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 01577FDB00000001 > 103.9003 > 40.662 > 10577160 183 16559027156522872637 10669705 162 18343304747510806334 10674148 151 18187081759117906400 11136131 41 12103578458521199812 11181472 205 17918002680889398320 11273773 46 18411984620606629390 12144603 126 17131829911478143352 12592606 108 17704346684668595798 12857493 111 18342741789121204368 13383668 40 18269276755362965062 13914758 101 17131835352294105721 14168556 18 9295279543308258424 14202776 33 15502924234625796647 14347424 109 16702293577910601040 14444916 359 18113620071092828099 14856354 85 15502380054259785075 15131766 46 15981976138422635248 15183329 4 18187354429021126776 15230672 131 18260541217280309810 15352257 5 18333731342786037986 15461852 350 10231756725453478936 15510800 12 18342178835510502094 17686467 74 9295280643510878677 20105231 36 17603588521219958993 21130935 74 17559945679667901878 21150785 3 13912324581884153988 21814621 53 18200027472862145441 23522609 53 15719949103934196228 23559900 14 18335131042357181568 24771293 8 11312064257252797578 25269216 80 16660652894147983626 2838139 119 17275384327043482953 4107672 100 17313376795140219405 4144715 1 18117278275195789169 437815 12 18412260657843539568 439807 62 18336264545258315466 444769 64 18060134353892472127 445580 167 13767926823414427924 5028188 123 17894632581934165694 531348 171 17846210099180566167 5381727 24 18060136553875667407 5470011 282 18261117370959497046 6126387 218 17346593059111977472 6371009 1 13686301308981909131 6394761 36 18273495663109467264 6691757 9 14405185105324442055 9831232 110 18410015447037168174 > 594.55 28.64 2.42 1.6 46.36 0.55 0.49 6.38 1.67 -0.18 -0.64 -1.05 0.13 3.34 > 1272.671 > 328 > 2 5 10 $$$$