390049 -OEChem-05072404203D 53 57 0 1 0 0 0 0 0999 V2000 -2.5161 0.6747 0.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 4.7918 -0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 5.1566 0.9423 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 -1.7635 -1.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 -1.8075 2.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6028 -2.3826 0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 0.0453 -1.2762 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3710 1.4118 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -0.6065 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5548 1.6435 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 -0.8765 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 2.4588 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 -0.5434 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 3.6788 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 2.8892 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 3.8870 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 -0.9127 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 -0.8913 -1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5236 -1.4521 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 -1.4884 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 -1.5097 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4709 -1.7976 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 5.7239 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 -2.8363 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8089 -0.9331 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4225 -3.6956 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8972 -1.7925 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7040 -3.1737 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 -0.7458 -2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 -1.4806 3.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3164 -1.6722 1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 0.2078 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 -1.8236 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 2.3173 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 3.0668 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4017 -0.6680 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -0.6533 -2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 6.0723 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 6.5836 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 -3.2824 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9905 0.1388 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -4.7712 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8954 -1.3864 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5512 -3.8427 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1367 -1.1168 -2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8738 -0.5109 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9284 0.1564 -2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -2.0456 2.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 -0.4003 3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 -1.7860 4.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 -0.5893 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3826 -1.8766 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0252 -2.0341 2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 4 20 1 0 0 0 0 4 29 1 0 0 0 0 5 21 1 0 0 0 0 5 30 1 0 0 0 0 6 22 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 390049 > 0.8 > 1 12 9 11 8 6 10 7 2 5 4 3 > 41 1 -0.16 10 0.08 11 -0.29 12 -0.15 13 0.05 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.03 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.56 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 31 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.36 6 -0.36 7 0.43 8 -0.14 9 -0.14 > 6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 2 3 14 16 23 rings 6 1 7 8 10 11 13 rings 6 19 24 25 26 27 28 rings 6 8 10 12 14 15 16 rings 6 9 17 18 20 21 22 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0005F3A100000001 > 120.9435 > 56.019 > 10050765 1 18124035900464242327 10074138 170 18051116004844771009 10369192 42 17059192904892453720 10411042 1 18341907302391097431 1100329 8 18339935827188935893 11049842 53 17330281567717159158 11578080 2 17605807396447414589 11582403 64 13842804853450234166 11763715 3 18265360372338341924 12107183 9 18199209381447428779 12160290 23 17755605762368870261 12342043 65 17416703353617456686 12553582 1 18410853261654214847 12788726 201 18262810557586963339 13009979 54 17752181925778106394 13140716 1 18339919325196441685 13782708 43 17345757378440550358 138480 1 14951541865210085957 13911987 19 15503817102783022462 14787075 74 18115880761773100388 14955137 171 18197780118492669396 15927050 60 17260752270623240428 1813 80 18343864441668085767 18681886 176 18271533116332107415 19315092 285 16735477886523921944 20567600 347 17399230249719555387 20600515 1 18272657809853740597 21033648 29 17346595253824967371 21120745 212 18339939120732539548 21133665 82 17475238380658411588 21344244 78 18130221679218209347 21421861 104 18192428791616857017 21796203 349 18119559714605619147 22956985 138 17973709561309476114 23366157 5 18046911760517335325 23559900 14 18269557303249419911 238918 7 16603801812183984859 249999 5 17979918542637831533 3411729 13 17978789344301568133 3418910 222 18408600363035517160 376196 1 16477698789772849093 3886686 26 17329981405237964930 4058900 60 17615138015251045341 469060 322 18341063920906065723 5265222 85 17042907689548610406 6086070 43 18263906844622858287 613672 6 18341883079018550375 6376802 137 18186512203272805538 6442390 28 17405152824642272753 6677587 24 14747561996658907809 6700243 42 17843151154684664486 7808743 9 17908154183466525204 79837 15 17690843359040219367 9841814 1 18263636428559147955 9896288 288 18051398588197889754 9981440 41 17328871989357302905 > 602.75 10.28 6.7 1.88 5.74 13.55 -0.99 -15.87 0.87 0.35 -1.64 -3.06 -1.4 -0.84 > 1343.234 > 320.7 > 2 5 10 $$$$