1026090 -OEChem-05211310393D 52 56 0 0 0 0 0 0 0999 V2000 2.1826 1.1229 -0.6988 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 2.0807 0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0826 -2.4091 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6408 -0.8270 -0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6781 -1.5826 0.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1945 0.9516 -0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5959 2.7910 -1.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 -0.0351 0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 -0.9132 0.2103 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6972 0.0800 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 -1.2466 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9169 0.8672 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 -1.3346 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 -0.5041 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 0.4864 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -2.2436 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3557 0.3260 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 -1.8577 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -0.1263 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2794 -0.4370 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 0.8304 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3399 -0.4356 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7238 1.4419 1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 1.6681 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3432 -1.2428 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8623 1.3009 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6842 -0.0833 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6572 -0.7810 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9160 0.4902 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0679 1.7942 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0482 1.0315 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2549 -2.4513 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7121 1.6583 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9954 -0.4101 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1232 1.5342 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3973 -3.2851 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 -2.6251 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0849 -1.2924 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9909 2.0418 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 -2.2355 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 2.2903 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3513 2.6587 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0727 1.3605 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6802 -1.8749 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5061 -3.1550 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0573 -3.0183 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 1.0180 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1217 2.5601 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7403 1.9544 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6203 -1.1137 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1663 0.5821 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3096 -0.4673 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 27 1 0 0 0 0 4 34 1 0 0 0 0 5 28 1 0 0 0 0 5 32 1 0 0 0 0 6 29 1 0 0 0 0 6 33 1 0 0 0 0 7 24 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 37 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 22 38 1 0 0 0 0 23 30 2 0 0 0 0 23 39 1 0 0 0 0 25 28 1 0 0 0 0 25 40 1 0 0 0 0 26 29 1 0 0 0 0 26 41 1 0 0 0 0 27 31 2 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 32 44 1 0 0 0 0 32 45 1 0 0 0 0 32 46 1 0 0 0 0 33 47 1 0 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 M END > 1026090 > 0.8 > 2 26 20 25 24 5 19 29 21 27 7 22 1 34 12 16 10 8 31 33 14 18 15 4 9 35 32 13 30 28 3 17 11 23 6 > 43 1 -0.3 10 0.09 11 0.09 12 0.54 13 0.54 14 0.09 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 0.51 2 -0.57 20 0.18 21 0.09 22 -0.15 23 -0.15 24 0.63 25 -0.15 26 -0.15 27 0.08 28 0.08 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 0.28 33 0.28 34 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.36 7 -0.57 8 -0.24 9 -0.63 > 5.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 8 10 11 12 13 rings 6 1 9 19 20 21 24 rings 6 10 11 14 15 16 18 rings 6 17 22 23 27 30 31 rings 6 20 21 25 26 28 29 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000FA82A00000002 > 147.1222 > 55.953 > 10 15 18334298660219701754 10050765 1 17985258836117070729 10162869 55 18261388983752207973 10299344 5 18411982455615713865 11135926 11 18410849937729284127 11181472 205 17345768395373736872 11315181 36 17489592277419348499 11409948 35 15503201294349935083 11456790 92 18272658921759842865 11719270 70 17989209227051726022 12082328 90 15051742963126683457 12089408 11 18273496758489424297 12236239 1 18410293631936859690 12838862 33 18338222834431147981 13811026 1 18202287995659631382 14251764 18 18410294709198009032 15131766 46 15866912245905151959 15183329 4 18412554214220200116 15301273 46 15140678077182125379 15347591 1 18044944712044003511 15419008 47 15626220187188516827 15461852 350 17275101760585409383 1577012 14 18409169952343239694 15840311 113 18113621213559033324 16120349 18 18408601496458600588 19611394 137 17970082230623377419 21033648 29 17774142605438264938 21130935 74 18411699916062802554 21591340 7 18413386545002454879 232437 2 18343302552371145782 23559900 14 18340199808062009448 23569917 315 18410018749656833935 24771293 8 18343027662465718053 249057 3 18187648028421384542 335352 9 18410014355249993533 335507 130 17775284976570963887 350125 39 18410292510180028228 395649 100 18339076095343839199 397830 11 16082232855638012217 4073 2 17822861995287075098 4325135 7 18413951689926595405 437795 160 17846484972513630211 6009941 240 17167868582526148859 6081469 158 17022899047333414765 6691757 9 17988933292730610731 67123 10 18272650156126865707 9663363 56 15864067685344912772 99344 41 18413108346801266343 > 648.66 30.78 2.3 0.88 7.83 0.15 0.02 -2.23 2.28 -1.9 -0.07 0.03 -0.29 -1.9 > 1458.971 > 341.3 > 2 5 10 $$$$