15051746 -OEChem-03282411483D 39 42 0 1 0 0 0 0 0999 V2000 1.8346 1.3772 0.6824 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 -0.4011 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -1.9383 0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6165 -2.2601 0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -0.7815 2.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3213 1.1237 0.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 -3.4542 -1.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 1.8526 -2.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 2.0265 0.3345 N 0 0 1 0 0 0 0 0 0 0 0 0 1.9810 0.7224 -1.6477 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3705 2.0686 -1.9715 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9812 0.2602 -0.2072 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8152 2.8864 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -0.7239 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 1.2838 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -0.1168 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8111 1.8923 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 -0.9017 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -0.8764 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 1.1125 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 -0.2793 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7355 -1.5456 1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 1.7538 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -2.7609 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 -2.3201 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9096 -0.0798 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 2.2157 -2.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 1.7508 -3.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 3.6961 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 3.3656 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 2.9762 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7828 -0.8822 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 -0.8256 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 -2.3910 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8736 -1.9197 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 2.8560 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8610 -2.4869 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 -2.9576 -2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9777 -1.2904 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 14 2 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 19 2 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 15051746 > 0.8 > 1 32 23 31 13 3 5 16 28 7 9 17 4 26 25 22 6 19 10 8 15 24 27 2 14 12 29 21 11 30 20 18 > 31 1 -0.26 10 -0.04 11 -0.04 12 0.72 13 0.46 14 0.42 15 0.1 16 0.09 17 -0.15 18 0.08 19 0.66 2 -0.43 20 0.09 21 -0.15 22 0.06 23 0.42 24 0.66 25 0.06 26 0.1 27 0.1 28 0.36 3 -0.57 31 0.15 32 0.15 36 0.06 4 -0.23 5 -0.57 6 -0.57 7 -0.57 8 -0.68 9 -0.49 > 5.6 > 9 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 6 1 9 12 14 15 16 rings 6 15 16 17 18 20 21 rings 7 1 8 9 10 11 12 13 rings > 25 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 00E5ABE200000001 > 98.8156 > 46.283 > 10062212 137 18409165528194790707 10756046 70 18260833691324665684 10863032 1 17314534671152387793 11578080 2 17973409304758031844 12160290 23 17773329022410432707 12403259 327 17560504119810886162 12422481 6 17543909010097046209 12633257 1 17986650633244088450 12788726 201 18056485191006840375 13140716 1 18410572915836567729 133893 2 17314778805910046264 13583140 156 17241064175014204745 13836976 161 18339645538939041693 14863182 85 18127422163330725703 14955137 171 18261965041708602498 15849732 13 18334854961584847713 16752209 62 18129386050302166399 16945 1 18270954644492971808 17349148 13 18411695461859346017 17980427 23 18270386291676452940 1813 80 17605279480526674306 20600515 1 17917991655027471296 20645476 183 17970369172328518457 20905425 154 17554603281016592145 21033648 29 17984681351651935952 22112679 90 18408039624140543716 22149856 69 17913232875526921377 22182313 1 17832140524388600151 23184049 29 18127119994948407851 23419403 2 17043944911085739808 23557571 272 17417254367244026169 23558518 356 17685793705634384572 23559900 14 18060151929426389044 23598288 3 18266753552529574239 23598291 2 18260267485764973855 25147074 1 18335984275969584980 266924 78 17096088116145878070 2748010 2 17616255775693065437 312423 11 18188773975921358363 34934 24 18262248801866675892 352729 6 18341626914536698603 465052 167 17968676938382380473 6992083 37 18337101289678925418 7471813 234 17982146096876321774 7615 1 18263922301160084223 90525 40 18267885993697482351 9981440 41 17467637439131022808 9999458 23 16732997396638889553 > 463.44 6.95 3.41 1.74 1.74 1.12 -0.52 0.21 2.93 1.09 -1.63 -1.09 0.1 -2.88 > 1024.63 > 243.5 > 2 5 10 $$$$