60193745 -OEChem-04192409413D 63 68 0 1 0 0 0 0 0999 V2000 -4.1388 -3.7259 0.1101 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3487 -1.9976 -1.3328 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0217 0.7339 -2.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 6.1120 0.8556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -1.6250 -0.6716 N 0 0 2 0 0 0 0 0 0 0 0 0 3.1598 -1.9686 -0.5366 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 2.0873 -0.3272 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 -1.9336 1.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -0.5667 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 -0.9919 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 -0.3973 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 -1.6674 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 0.7394 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -2.1864 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 -1.6244 -1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 -0.3156 -0.9008 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5703 0.8067 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -2.4759 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 2.0559 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4927 -2.1120 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3522 -1.3760 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -2.1266 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 2.8733 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 -2.0724 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9775 -0.2158 -2.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 2.6424 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 4.2357 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -2.4762 1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 4.0034 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 4.7874 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5633 -3.5398 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 -2.5444 1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 6.8619 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 -1.2097 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -0.1531 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 0.4608 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 -0.1718 -2.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -1.5814 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 -2.6757 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 -3.1040 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -2.3588 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 -1.4267 -2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 -2.4977 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 -0.2139 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 -3.4290 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 -1.5679 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0549 -2.8023 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1462 -1.5721 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 -0.3517 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9307 2.4118 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6769 -1.2990 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 -2.9480 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 -1.1714 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 0.0841 -3.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 2.0537 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 4.7907 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 4.4449 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3197 0.7811 -3.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4411 -4.1458 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1157 -2.2228 2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1614 6.8944 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 6.5011 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 7.8924 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 31 1 0 0 0 0 2 22 2 0 0 0 0 3 25 1 0 0 0 0 3 58 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 28 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 44 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 60193745 > 1 > 2 5 35 38 34 32 15 33 18 45 36 26 46 29 47 40 19 21 13 22 7 24 42 12 41 3 20 27 39 1 17 4 23 8 11 43 16 9 25 6 31 44 30 14 28 37 10 > 42 1 -0.08 12 0.27 13 -0.18 14 0.3 15 0.3 16 0.45 17 -0.33 18 -0.1 2 -0.57 20 -0.2 21 -0.2 22 0.63 23 -0.15 24 0.45 25 0.28 26 -0.15 27 -0.15 28 0.2 29 -0.15 3 -0.68 30 0.08 31 -0.11 32 0.08 33 0.28 4 -0.36 45 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.81 50 0.27 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.66 60 0.15 7 0.03 8 -0.57 9 0.18 > 8.2 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 5 1 8 28 31 32 rings 5 7 13 17 19 23 rings 6 19 23 26 27 29 30 rings 6 5 9 12 13 16 17 rings 6 6 9 10 11 14 15 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967BD100000002 > 85.6991 > 66.145 > 10074138 170 18050565145023711064 11297750 10 18115018732083420887 11488393 25 18121210137250222237 11578080 2 17895470427433473413 12293681 160 17831549030515475437 12293681 4 18265893566558025279 12788726 201 17977928116947866155 13140716 1 18410863126644902220 13540713 4 17897988352406534807 140371 6 18267299829287590548 14444916 359 17616819172914773672 14790565 3 16904111934765523280 15219462 58 18124866872997666790 15775530 1 18189885603873065717 16114785 44 17909265780541513097 17980427 26 17695073592699807151 19611394 137 18262793086467352898 20101258 96 18341334409466981478 21049683 118 17116606876037182144 21304303 282 17759225311254867292 21639891 77 18333727992626800135 21796203 349 18120118270644057138 21987483 16 16179906441709987433 22182313 1 17825374439865893631 22956985 138 17972875045164632746 23845131 108 17400647025806796944 244849 19 17898554622428042535 283562 15 17834945378989718549 3380486 145 18198882872741483414 3418910 222 18335144185985800780 376196 1 16965977451256175477 4058900 60 17330297454742982809 469060 322 18267604449901686122 5171179 24 18263917908094654327 6086070 43 18339651122354438855 6376802 137 18187367623351000106 79837 15 17760656866846618170 9896288 288 18122343480784672058 > 645.44 10.57 8.25 1.87 2.36 19.12 -0.43 -19.27 4.88 1.75 3.88 -0.82 -0.96 1.79 > 1393.403 > 359.9 > 2 5 10 $$$$