24818137 -OEChem-03192401573D 35 38 0 0 0 0 0 0 0999 V2000 -0.6293 1.5409 -0.0267 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 1.6335 -0.9837 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5783 -0.9726 0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1186 0.2447 -0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 -2.4433 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3889 1.4833 0.0031 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4438 2.5007 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 -1.0356 0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -0.1261 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 1.4321 -0.0044 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2044 0.8630 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 -0.5132 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3547 1.6928 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -1.4042 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 -0.0448 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7005 2.6377 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 -2.7787 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -1.0424 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 -1.2808 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9262 3.1946 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5853 -3.2200 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 -1.9133 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2423 2.5504 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3604 -2.0837 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 0.1949 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 -1.1099 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 0.7746 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 2.8990 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 -3.3986 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 3.9679 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 -4.2387 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6956 -2.9928 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0655 2.6244 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4255 -1.9048 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 -1.4468 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 19 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 20 23 2 0 0 0 0 20 30 1 0 0 0 0 21 24 2 0 0 0 0 21 31 1 0 0 0 0 22 26 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 26 2 0 0 0 0 26 35 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 24818137 > 0.8 > 1 20 36 32 30 8 5 21 23 28 25 13 19 29 31 35 11 22 6 33 24 10 12 26 34 16 15 9 14 17 27 3 18 2 7 4 > 35 1 -0.08 10 0.96 11 0.04 12 0.23 13 0.14 14 0.14 15 0.44 16 -0.15 17 -0.15 18 0.05 19 0.71 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.01 25 0.22 26 -0.15 27 0.37 28 0.15 29 0.15 3 -0.28 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.28 5 -0.57 6 -0.52 7 -0.52 8 -0.57 9 -0.49 > 6 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 5 1 8 11 12 15 rings 5 2 13 16 20 23 rings 5 3 14 17 21 24 rings 5 4 18 22 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 017AB1D900000001 > 32.477 > 60.996 > 10050765 1 18338798905663094034 10411042 1 18122626322025199595 10595046 47 18408602591363959850 10669705 176 18411986871511968556 10835480 77 18411694366421269300 10906281 52 17631178481140234297 11101153 10 18265615562015350589 12107183 9 17975689490078946962 12616971 3 16733277776266915094 12788726 201 18335132125211686819 12821665 9 18336548316892562237 12925494 130 18342733018444428449 13073987 5 18408602569962820514 13631057 29 18339076094631253739 14415360 78 18119516653891633653 15131766 46 15407774904083092611 15196674 1 18410575072353235430 1577012 14 18187085045178973468 15778101 99 18411985723927739360 16087824 20 18409729523186410765 17844677 252 18411426119985878722 17980427 23 17894640265825902726 19427546 20 18408604786186778015 20511986 3 18041549269829569111 21033648 144 18335975376855864420 21033648 29 17702928293099210338 21236236 1 18411136927074249991 21304303 282 13408448029479921791 23559900 14 18126286342224217350 2747138 104 18190473842024863226 283562 15 18335419093520185987 32027 91 17769953285284588886 34797466 226 17917722335356152100 350125 39 18412547639210669985 4073 2 18259990375097827266 4214541 1 18410012104813854015 4325135 7 18338799026391092318 497634 4 18334010605622106223 5104073 3 18261392222252690026 5283173 99 18410291393504381753 550186 72 18340206413795875325 5969126 39 18271516607289854111 > 488.76 17.27 3.85 0.68 24.01 0.01 0 4.95 -0.22 -5.64 0.25 -0.47 0.21 0.04 > 1076.675 > 266.3 > 2 5 10 $$$$