3013459 -OEChem-04232422303D 39 42 0 0 0 0 0 0 0999 V2000 5.0248 -3.0472 -1.6599 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1633 -0.1484 -1.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1526 -2.5419 -0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 0.6541 0.9721 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3757 -1.4159 0.6978 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8457 -2.1659 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 1.9105 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 0.1152 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 2.1898 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 1.0538 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 -0.0103 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 2.8119 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 0.7359 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 3.4331 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 -0.8228 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 -1.1133 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 -0.5087 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 4.0366 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 4.3448 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 -0.2341 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 -2.1503 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4242 -0.9114 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 -0.9881 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 -2.9043 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2358 -2.3231 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 -0.6391 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 0.7431 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 2.6019 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 1.4361 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 3.6882 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 -1.8570 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4776 4.7611 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 5.3040 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 0.7953 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -2.6276 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 -0.5374 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 -3.9450 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 -2.8633 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6223 -2.2875 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 22 2 0 0 0 0 3 6 1 0 0 0 0 3 39 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 16 1 0 0 0 0 5 17 2 0 0 0 0 6 22 1 0 0 0 0 6 38 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 13 2 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 31 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 24 2 0 0 0 0 21 35 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 M END > 3013459 > 0.8 > 1 5 8 3 7 4 6 2 > 35 1 -0.19 11 0.4 12 -0.15 13 -0.15 14 -0.15 15 -0.14 16 0.16 17 0.4 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.54 23 -0.15 24 -0.15 25 0.19 28 0.15 29 0.15 3 -0.44 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.4 4 0.05 5 -0.62 6 -0.39 7 -0.15 8 -0.15 > 4 > 8 1 2 acceptor 1 4 cation 1 5 acceptor 1 6 donor 5 4 7 8 9 10 rings 6 15 20 21 23 24 25 rings 6 5 8 10 13 16 17 rings 6 7 9 12 14 18 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 002DFB5300000001 > 61.7136 > 40.783 > 10254770 206 15452275982838966475 11045515 52 18335988553799469684 12107183 9 18270130024553756585 12173636 292 17470161454330292940 12553582 1 18262238815618936961 12788726 201 17972320603340549322 13009979 54 18131081424265109305 13533116 47 18128817633155986315 13690498 29 17764896609970689022 138480 1 18409165549553783832 14022347 108 18188198832354953953 14178000 29 18413107268737652903 14251757 5 18046623408944958749 14347332 77 18049162168609369522 14739800 52 11242512463374052551 14790565 3 17545600050333738245 14955137 171 18191047633024216409 15420108 30 17329969804499565712 15475509 8 18268149756493133181 15664445 248 18334850641301682224 17357779 13 18341317903796711406 17492 54 18044110153492793564 17492 89 18339921645133026023 17818456 19 17917721167267914441 1813 80 18411982455272776963 19591789 44 17401479352178267105 1979834 28 18197768015216969904 20388580 30 18342178903016233544 20645477 70 18191014806441018337 20775438 99 17761166039683734804 21307412 95 18127125273985500263 21344244 246 18265624363020297956 22182313 1 18265589083394485392 2260408 40 18129395928336466915 22849339 104 17548995359867430110 22849341 161 18266479654123120225 22907989 373 18047468920464620676 23557571 272 18196074557468577544 23559900 14 18337380664849307553 24771750 20 17610074725096692780 255183 451 18341618152629822439 26353 1 18113339682800742148 314173 41 18335980951807771187 3388396 114 17827962574452994748 3421961 26 18340201989852557097 38695281 34 17833551575986315200 4017518 198 17837781393810041668 4280585 95 18408314489305348778 4394409 98 15528300632415403566 46194498 28 18189891097104854679 532947 4 18192998333870635420 57262259 84 18196374715014974532 621550 5 18059853909707958280 6443956 14 18335418019002654796 6669772 16 17908716368741922124 7164475 11 18046622301085976338 7364860 26 18191863641997075977 7399639 24 18200292365666347400 8272917 22 18120370115004551009 9709674 26 18044087089349459715 9981440 41 12036320284962695108 > 480.53 9.51 5.01 1.14 7.39 4.95 -0.06 -12.71 3.63 -2.1 1.59 -0.7 -0.25 1.18 > 1078.952 > 256.5 > 2 5 10 $$$$