131751215 -OEChem-03252311263D 45 48 0 1 0 0 0 0 0999 V2000 -0.3224 -2.3657 0.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 -3.2858 0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 -1.4730 -0.9316 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4999 -0.3723 -0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 3.1016 0.2128 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 2.3006 -0.2119 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5100 0.8040 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 2.7349 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 0.2950 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.0616 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 1.2285 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1481 1.8900 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 2.6512 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 0.5176 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -1.4424 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -1.0839 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 -1.9471 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 -0.2314 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 2.4642 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3949 0.3515 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 1.6958 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -2.6682 1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 -4.0452 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1729 -1.0582 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0903 2.5040 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 3.7932 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 2.6313 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4214 1.2482 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 0.8429 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 3.0127 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 3.3258 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 2.7039 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -1.4836 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5558 3.5145 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5323 2.1541 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 -1.5671 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -3.2573 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -1.7539 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -3.2625 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 -5.0904 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0889 -3.6930 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -3.9830 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 -1.7830 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5469 -0.3469 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0231 -1.5955 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 36 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 21 35 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 131751215 > 0.6 > 1 2 > 27 1 -0.36 11 0.14 12 -0.14 13 0.27 15 0.08 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.28 23 0.28 24 0.28 3 -0.53 30 0.36 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.36 5 -0.9 6 0.41 7 -0.14 8 0.14 9 -0.14 > 3.8 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 12 14 18 19 20 21 rings 6 5 6 7 9 11 13 rings 6 6 7 8 10 12 14 rings 6 7 9 10 15 16 17 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 39 > 07DA5D2F00000001 > 110.1802 > 50.844 > 10319926 262 16608543392425218074 10411042 1 17978791212027675983 10967382 1 18410854390802955700 1100329 8 17906173953938957265 13009979 54 17629767764175785739 13140716 1 18122339352750478944 13402501 40 17972042698162631019 138480 1 18194964028837989750 14178342 30 18196075669401149792 14223421 5 18337108973586499069 14787075 74 18263078984827562051 14790565 3 18050577532063417641 14955137 171 17548163042344512603 15196674 1 18411418388797092469 15230672 131 14012793097309104875 15442244 35 18052819148034409672 16945 1 18341324552443041284 17492 89 18340205172719151319 19591789 44 17834677475950855295 19930381 70 18410292488953183131 20028762 73 17841153573843343135 20600515 1 17410211707880066268 20691752 17 18114472149422260532 20905425 154 18271243794539434236 21197605 99 18048608315618338155 21267235 1 18412552015233666412 21634736 98 18268711597870154134 221490 88 18337397028352886827 22182313 1 18122650472282634270 2334 1 17833835249980532472 23366157 5 18187368662505750716 23559900 14 18196925574418913424 2748010 2 17401758632510741052 335352 9 18338233873114303548 34934 24 17687739446167889809 350125 39 18409449176198489476 352729 6 18192158302691930416 394222 165 18041271188568405128 474 4 18408320016532509108 5104073 3 18411698747282682633 59755656 215 18409730685940704981 7364860 26 18340204098866018324 7832392 63 17763179146525692593 9709674 26 18337676312986168131 9981440 41 18266170807145213224 > 465.45 7.19 4.45 0.88 5.71 1.84 0.17 -0.67 -0.9 -3.49 0.14 0.13 0.51 0.13 > 1029.375 > 249 > 2 5 10 $$$$