1547484 -OEChem-03282410323D 56 59 0 0 0 0 0 0 0999 V2000 -1.4225 0.4419 -0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 1.6949 0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 -0.2971 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 1.8730 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -0.0928 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 0.2636 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 2.4345 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 2.2291 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 0.7541 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 -1.5588 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 1.5316 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2025 1.7873 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 -2.3616 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 0.4645 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 -2.0420 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 2.5641 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7329 -3.7056 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7218 1.2412 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 -3.3860 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 0.8653 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0829 2.2910 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2654 -4.2177 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 0.1799 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 -0.1669 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7033 -0.1061 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9739 -0.8159 1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8581 -0.7553 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9933 -1.1102 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -1.3620 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1594 -0.2340 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 2.0619 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 2.4637 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 -0.0603 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 -0.3124 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 0.0826 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 2.3955 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 3.4905 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 3.2914 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 2.1718 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 1.6306 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6298 2.0033 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -1.9715 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 -0.3243 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 -1.4178 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6065 3.3796 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 -4.3530 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3106 1.0327 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 -3.7836 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 0.8192 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 2.8962 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -5.2637 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 0.0216 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6135 0.1650 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0775 -1.0973 2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6521 -0.9846 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8918 -1.6167 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 11 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 20 2 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 18 2 0 0 0 0 14 43 1 0 0 0 0 15 19 2 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 45 1 0 0 0 0 17 22 2 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 1547484 > 0.8 > 1 19 46 28 41 10 36 42 25 21 33 17 27 39 31 32 9 18 26 38 40 16 3 35 12 23 24 15 11 29 20 43 5 37 45 13 4 44 34 30 7 8 2 14 6 22 47 > 45 1 -0.81 10 -0.14 11 -0.29 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.18 21 -0.15 22 -0.15 23 0.03 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 0.27 4 0.27 40 0.15 41 0.15 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 0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.27 7 0.27 8 0.41 9 -0.14 > 7.2 > 6 1 1 cation 1 2 cation 6 1 2 3 4 6 7 rings 6 10 13 15 17 19 22 rings 6 23 24 25 26 27 28 rings 6 9 12 14 16 18 21 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00179CDC00000001 > 90.1839 > 30.451 > 10050765 1 18266741466359955328 10119406 146 18335699481880681007 10305334 12 18408322163937679178 10319926 262 18271803549427343824 10369192 42 13912326763205281865 10391435 84 18341324566340832104 10577160 183 18042668555660881651 10622 236 18193553591611431062 11101153 10 10519693510262065122 11315181 36 17418374696557648368 11331351 85 17822011982910862452 11524674 6 17846777394891947974 11545043 162 18202282554373631738 11796584 16 18412830192361243844 11809386 21 18335420235290286099 12107183 9 18408606933412417880 12144603 126 18186809063566116156 12422481 6 17703795847140472366 12616971 3 17458349654268283924 12643181 29 18410854348364673862 13073987 5 18264490770637260072 13165053 103 18131062723825119703 14118638 360 18119253011175264068 14347332 77 18195247947614590823 14866123 147 18337957887116424563 15183329 4 18260829267946577196 15347590 135 11887671818782526357 15348495 7 17988638636488284344 15361156 5 17968106347629592948 15439362 3 18124318195362312493 15537594 2 17895189979148949480 17492 89 18050288360124776835 21304303 282 17273157703768560873 21781055 127 18058447591739944017 22311459 1 18337673018978516572 23522609 53 17897474798809220612 23559900 14 18342170124399343936 249057 3 18409448076818736997 2747138 104 10087631654278229077 3004659 81 18187368727679781780 335352 9 18408040697566422165 3383291 50 18273216413427203335 397830 11 17845643885310540936 4017518 198 18059855026299826486 4073 2 18341894121695348784 44062 13 18336827588513834389 444769 64 18334861593151762785 44802255 64 17603858976081065511 484985 159 18336822095841987519 5081480 168 14779549040906076476 5085150 59 18131627893780585063 5104073 3 18200317744338397608 513202 73 18191313873852271667 559249 180 18409448094108836739 58260988 114 17241062010540592219 59755656 215 18341614759731843124 59755656 520 18408036308916538413 613672 6 17775015582957987700 6371380 46 18271237236135429473 6691757 9 18201164278128814921 70251023 43 17689153835366014443 7970288 3 17618786198631412907 > 566.26 20.47 4.06 1.2 42.44 4.04 -0.03 0.64 -0.34 -8.25 0.14 0.22 0.32 -0.73 > 1221.063 > 307.8 > 2 5 10 $$$$