6453203 -OEChem-10101916303D 55 58 0 1 0 0 0 0 0999 V2000 -2.9770 0.4527 -1.9949 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5972 -0.5230 -1.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5247 -1.2715 -0.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 1.1598 -0.2163 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7754 -0.0079 0.1092 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5777 0.9890 0.4075 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2144 -0.3330 -0.1231 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6688 -0.5795 0.4356 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1597 -1.2857 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 0.5236 -0.5695 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2596 -1.5450 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 2.4024 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 2.1790 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 2.0258 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 0.6897 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 -0.2080 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 1.9925 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 -1.7595 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -0.9355 1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 -1.8641 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 -0.1521 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7609 0.6966 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 -0.5626 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3164 -0.7049 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5440 -1.3786 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 1.1971 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 0.9429 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 -0.1974 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 -1.2107 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 -2.1527 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1969 -1.8352 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -2.4144 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 3.2776 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 2.6517 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 3.1064 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5696 2.3037 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 2.2332 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 2.6459 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 0.6531 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 -1.0812 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 -0.3814 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 2.0121 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 2.8502 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0886 -1.6383 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -2.7141 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 -0.2055 2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 -1.9173 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 -0.9718 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 -2.6486 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0922 -2.1209 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 1.6169 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0430 -0.4808 -2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9480 -0.9175 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3689 -2.4387 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1965 -1.7579 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 52 1 0 0 0 0 2 23 2 0 0 0 0 3 25 1 0 0 0 0 3 55 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 22 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 3 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 24 25 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > 6453203 > 0.6 > 1 2 3 > 16 1 -0.68 10 0.48 15 -0.28 17 0.14 2 -0.57 20 0.06 21 -0.2 22 -0.14 23 0.49 24 -0.2 25 0.48 3 -0.68 51 0.15 52 0.4 55 0.4 8 0.14 > 1.8 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 5 4 5 10 12 14 rings 6 4 5 6 7 9 11 rings 6 6 7 8 13 15 17 rings 6 8 15 18 20 22 23 rings > 25 > 5 > 1 > 0 > 0 > 0 > 1 > 5 > 006277D300000001 > 73.2644 > 45.765 > 10076449 9 18131079225489467678 10366900 7 17749112187970314128 11089746 13 12829492566559757639 11963148 33 18409161143229594395 12011746 2 18186523219462719363 12166972 35 17988927785854219240 12236239 1 17967534528536699438 12403259 226 18338510854917159041 12403259 415 18335129895511437693 12553582 1 18270666628217655356 12633257 1 14764339448887115722 13224815 77 18187923950200670664 13533116 47 17988643046734083328 13685833 64 18344148090119449746 14341114 176 18342177786440865517 14350574 20 18408886243645957277 14790565 3 17188417066884846504 15142383 8 14117524211750354762 15196674 1 18411417267784156984 15788980 27 11959720573656016422 15927050 60 17621882414853250429 17349148 13 17704069590416088958 17492 89 18267019445069730819 18608769 82 18336266863585892794 200 152 18060135410496644224 20028762 73 18201998850346727103 20511986 3 11025798755371249649 20645477 70 18409445903971239736 21150785 3 17822297902914252062 21267235 1 18413395336362413046 21682296 61 18270972253938350991 221357 26 18411138034827665744 22393880 68 18188200996934236900 23522609 53 18124629498154554393 23559900 14 17313672654262811169 300161 21 10881402045095011908 3004659 81 18187080680859314889 3009799 131 13839980032744583607 34797466 226 16732994123578482302 350125 39 18413392012385124337 3545911 37 18410293627335891822 46194498 28 17822010956001844972 465052 167 18343305885402761831 5104073 3 18270955748146664792 5385378 56 10375609100512377789 59755656 215 18334014999337369411 9709674 26 18408884074571558280 > 496.88 14.02 2.19 1.13 9.05 0.78 -0.19 -6.98 2.15 -0.15 -0.07 -0.03 -0.14 0.56 > 1061.069 > 272.5 > 2 5 10 $$$$