46255295 -OEChem-05042417283D 52 53 0 0 0 0 0 0 0999 V2000 1.3035 1.0337 -0.1709 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 2.1985 -0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 1.8129 -1.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 -0.3764 -0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 -2.0818 -0.6528 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9680 -1.3157 1.1475 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6642 0.0044 -1.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5394 -2.2972 -0.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 0.5769 0.7493 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 0.6979 -0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 1.8416 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 1.1958 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 1.7579 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 2.7451 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 0.5670 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9929 0.8986 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4148 0.1773 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7351 -1.2563 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 4.1698 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1616 0.0765 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1153 -1.2724 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3428 0.6273 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2501 -2.0703 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4776 -0.1706 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4313 -1.5195 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8498 -3.4550 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2757 -0.8987 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4230 -3.6671 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 2.8776 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 1.3215 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 0.7101 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 2.2631 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 0.8564 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 0.2095 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 1.1710 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6222 -1.6048 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8959 4.7730 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 4.5015 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 4.3705 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2051 -1.7224 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4195 1.6733 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1448 -3.1094 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3953 0.2637 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7578 -3.8136 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 -4.0268 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 -3.6151 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0313 -1.5116 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4332 0.1583 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3839 -1.0333 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6958 -4.1984 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2072 -3.7697 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3970 -4.1355 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 5 18 1 0 0 0 0 5 26 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 7 15 2 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 46255295 > 1.2 > 1 140 128 54 41 142 90 161 151 122 10 136 114 52 168 50 165 150 56 55 36 61 70 134 109 12 110 126 40 19 103 144 59 149 99 91 119 65 98 79 93 182 167 184 84 105 132 146 88 154 141 123 112 85 111 173 71 155 53 51 125 127 117 96 66 92 135 113 139 21 181 68 148 183 107 179 175 163 6 28 80 164 26 78 159 86 108 162 124 82 11 169 49 15 147 138 130 75 174 43 120 69 23 45 106 4 48 121 116 177 42 77 102 74 152 57 35 5 171 73 62 145 67 104 170 101 81 178 115 118 95 22 44 176 16 24 156 63 34 153 25 76 166 172 97 31 17 3 83 72 39 60 58 131 87 14 180 137 38 27 20 7 2 33 94 129 9 30 47 133 100 158 157 37 89 18 32 8 143 160 46 29 64 13 > 33 1 1.09 10 -0.73 11 0.29 12 0.17 13 0.05 14 -0.04 15 0.57 16 0.43 17 0.3 18 0.56 19 0.18 2 -0.28 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 27 0.28 28 0.28 3 -0.65 35 0.37 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.56 6 -0.56 7 -0.57 8 -0.36 9 -0.57 > 11 > 9 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 2 9 13 14 16 rings 6 20 21 22 23 24 25 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C1CCBF00000001 > 56.2275 > 45.73 > 10 15 10663820789050212509 10066227 112 8358253744227756870 11991303 11 14346088541548977032 12013929 94 18412827972491133290 12166972 35 17895196640126897637 1361 4 18340209596688434046 13782708 43 18202565051462945972 13974486 7 18267291213573963523 14068700 675 18334013903978401221 14178184 131 17916302917459291151 14211702 104 18270407088124547046 14347332 77 18409168775216641408 14849402 71 12894776087013633722 14931854 50 17821999944111859955 15183329 4 16805599278517114146 15188451 53 18334573526022575744 15510800 12 18130802156305762687 16126227 98 9079114462666701365 16990366 60 18338512061987189891 20028762 73 18411702063282660734 2026 5 18335417945904334706 20621476 66 8790887380243280517 20691028 202 9007056842368976303 21033650 10 17240758442347425933 21095123 293 11527947885289415746 21130935 74 18200313196474335442 21197605 99 18343022182177366334 21267235 1 18337957904675543041 21424621 283 11024105451999223796 21585482 111 10087657991355649003 21585483 132 17969776385639297754 21781055 127 11383828257161114686 22002106 203 18057592365025772903 22224240 67 14764627512439013853 23522609 53 18052293736111999905 23559900 14 18336262457108105489 24771293 8 9367354739066703659 270888 7 8862952658389177093 3004659 81 18113614638243761785 3504750 166 17901101924428450904 393628 194 8574443015244197571 439807 62 18411984650154149915 5104073 3 17774444863471797896 5470011 282 17749957772884383967 5718773 13 18411418431751780315 5758199 1 12967129423819613956 59682541 35 17774996917235360506 59682541 52 14634859835046731400 6138700 20 18410293636311117195 6327066 14 8646498397235869737 6328613 192 8574423223332582630 636775 8 18200888313932651406 6376802 90 17909272377690758188 6698420 124 17553208705105017752 7970288 3 18339363067007945199 96874 4 18186794760660460346 9689198 14 10087641524471127876 > 529.03 23.97 3.95 1.01 14.33 0.24 -0.04 26.13 -1.18 -3.75 0.07 1.38 -0.04 -0.05 > 1085.758 > 307.5 > 2 5 10 $$$$