16546000 -OEChem-05132407303D 64 68 0 1 0 0 0 0 0999 V2000 -5.9988 1.3722 -0.4886 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7925 2.3194 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9315 1.4390 -1.9331 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -2.5670 -0.5578 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 0.9919 0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5097 -1.7535 1.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5721 0.9206 0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4346 -0.2170 -0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -0.2573 -1.0662 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 0.6884 -0.9839 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 0.1685 -1.8123 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9621 -1.2991 -0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3980 -0.5194 1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4214 -2.6980 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7623 -1.0513 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8733 -2.7855 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0335 -2.4960 1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 0.7353 -1.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -1.3353 -1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 -1.4953 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 0.6658 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3483 1.4344 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7825 0.0232 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 1.0865 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2819 1.0376 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 1.8802 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5324 -0.9892 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3119 1.3085 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 1.5324 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8144 -0.7136 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 1.9292 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3336 0.5799 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5884 1.5882 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9024 -1.4549 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0898 -0.0688 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 0.4524 -2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8697 -1.2972 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3549 -1.0992 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2392 0.3891 2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5841 -1.2071 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2922 -3.3517 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7552 -3.1028 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5554 -0.4057 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8357 -0.9977 2.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5196 -2.1301 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2229 -3.8111 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3776 -3.1646 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0592 -2.7496 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 1.7126 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 0.8187 -2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -1.7769 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 -1.8481 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 0.3708 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 0.6878 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9199 2.2118 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1819 -2.0058 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7752 2.1241 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 1.5995 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6235 2.2805 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9914 2.5931 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3441 -2.2088 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3736 -1.5441 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5825 0.0334 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1538 0.1407 1.9293 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 8 1 0 0 0 0 1 22 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 30 1 0 0 0 0 6 34 1 0 0 0 0 7 32 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 10 21 1 0 0 0 0 10 24 1 0 0 0 0 10 53 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 54 1 0 0 0 0 26 31 1 0 0 0 0 26 55 1 0 0 0 0 27 30 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > 16546000 > 1.2 > 2 33 196 74 188 152 78 142 76 50 61 133 129 52 88 214 64 18 139 168 182 145 29 37 60 174 56 210 134 108 70 161 223 181 77 130 222 94 205 194 118 66 90 58 160 67 54 17 190 59 115 170 135 180 155 204 166 69 143 81 110 53 27 22 65 19 157 140 97 62 131 150 104 49 209 206 178 218 79 5 153 132 106 125 158 148 42 100 7 82 10 208 137 45 212 147 114 189 197 101 126 63 86 191 201 227 83 177 173 96 35 13 149 215 230 200 117 48 159 138 24 165 202 151 175 207 116 44 20 103 32 183 128 211 43 217 225 229 203 87 105 80 185 40 85 193 127 98 162 39 113 55 8 171 144 199 4 30 28 141 146 221 72 220 47 68 224 176 99 84 93 122 41 92 119 186 91 172 6 89 25 164 213 226 163 179 120 71 121 111 169 187 75 192 167 16 102 26 124 107 73 216 109 23 154 3 112 36 219 136 198 38 228 21 12 51 31 57 195 15 46 156 123 11 95 9 34 184 14 1 > 39 1 1.45 10 -0.55 11 0.06 12 0.36 13 0.36 18 0.3 19 0.06 2 -0.65 20 0.57 21 0.57 22 -0.01 23 0.12 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.08 31 -0.15 32 0.08 33 -0.15 34 0.28 35 0.28 4 -0.57 5 -0.57 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 7 -0.36 8 -0.85 9 -0.48 > 9 > 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 9 11 18 19 20 rings 6 22 24 25 26 29 31 rings 6 23 27 28 30 32 33 rings 6 6 7 30 32 34 35 rings 7 8 12 13 14 15 16 17 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 00FC78D000000002 > 97.3823 > 60.961 > 10 15 17489864925937643636 10391435 84 18343021065205456423 10577160 183 14201386214527917889 10670039 82 11458419146715422319 10674148 151 9655576297454884078 11115154 58 9799693714804155426 11273773 118 8646771114900760437 11374522 101 12103853337202512091 11456790 92 17988633070526861768 12013929 27 16879077524027428979 12592606 108 13045955594132038088 12664476 115 8142083179002751015 13560911 43 18060701702294156888 13692114 37 18407764742493579346 13811026 1 18412543193803597454 14294032 229 16630232706316748086 14359421 15 17896599691297923235 14461889 52 18131915953358644702 14904525 67 11455878136024846803 15064981 113 14129054812061628843 15320295 40 16660640782345139119 15347590 135 17918280843707390611 15392192 104 18408606977295468574 15461852 350 17603590720322367692 1754908 1 18342172272050894202 18608769 82 17917710235969373507 19304144 158 18129660790327240181 19377110 9 17917437492576727669 19611394 137 18060420260943233315 2026 5 17312820459373332051 21130935 74 18268995297993689590 21987483 16 18190462847045157208 22149856 69 17274279278268600626 22224240 67 18409162187385409070 23576562 1 10954041315550291795 24771293 8 14908176456458727672 2747138 104 17417823836942335992 3178227 256 17632578275369158216 3418910 222 17846229872736400000 3711267 37 13758069731915815610 4073 2 18059300855717726805 4149490 64 17969232307823798155 4169191 19 8646501721493174697 4616759 239 17418102018518141611 4874694 18 18339637842346786399 5104073 3 17487911016112324331 5109719 28 16415474970177500440 5758199 1 15698281101215168556 58083652 198 17346309445558616977 5937810 71 12031786972182066915 59682541 35 17775564256302538322 9689198 14 13326859932770594848 9953998 17 17203614787745022835 > 673.97 31.59 2.66 1.8 20.29 1.06 -0.14 12.54 -14.45 -4.75 -0.33 -0.4 -0.03 -0.12 > 1441.484 > 372.6 > 2 5 10 $$$$