72035484 -OEChem-04252401263D 47 50 0 0 0 0 0 0 0999 V2000 5.5818 -3.5709 -1.2290 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7551 -1.9315 0.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 1.2438 1.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 2.1536 0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 -1.0147 -0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7593 -0.7999 0.1462 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 0.8486 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 2.1047 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 0.1101 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 0.9318 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9917 -0.4413 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4455 -2.3918 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4345 -0.5662 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9047 -2.4597 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3422 0.4075 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1014 3.2794 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 3.2879 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 -1.2904 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 0.6037 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 4.3757 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 4.3923 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 -0.5119 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 -0.8629 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 -1.1946 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 -1.8963 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 -2.2281 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 -2.5790 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8732 -0.9660 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7753 0.6184 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -2.7681 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 -3.0363 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1163 -0.2090 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6158 0.0341 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0710 -1.9138 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1947 -3.5017 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0472 1.1372 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 3.2901 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6712 3.2465 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 -1.9744 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 -1.5962 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7586 -1.4295 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7669 5.2802 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 5.2958 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 -0.3397 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -0.9402 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7952 -2.1684 -2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7480 -2.7607 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 15 2 3 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 M END > 72035484 > 0.8 > 5 24 11 13 3 8 26 28 25 14 2 22 29 12 21 18 16 19 27 7 23 10 15 9 6 17 20 4 1 > 36 1 -0.19 10 -0.24 11 0.27 12 0.27 13 0.28 14 0.28 15 0.48 16 -0.11 17 -0.18 18 0.18 19 0.57 2 -0.56 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 3 -0.57 36 0.06 37 0.15 38 0.15 4 0.33 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.49 6 -0.5 7 -0.09 8 -0.2 9 -0.18 > 5.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 acceptor 5 4 7 8 9 10 rings 6 2 5 11 12 13 14 rings 6 22 23 24 25 26 27 rings 6 4 8 16 17 20 21 rings > 27 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 044B2C9C00000005 > 69.0212 > 40.698 > 10165383 225 17843392137100553168 10411042 1 18335415751238414376 10554248 39 18266166414079387383 10622 236 17771046479432190999 10721379 63 18194137410500090548 10906281 52 17971192779637121872 11059845 2 17487077578373181481 11796584 16 17618221707744685246 11991303 11 17463125743854043021 12107183 9 18340495487339619441 12342043 65 17773878593699028054 12403259 327 15984816103314253739 12422481 6 17632856408682348223 12623949 98 17988929976656772702 12788726 201 17969787375942954730 13009979 54 18201167602581416113 13540713 4 18268973316425006520 13690498 29 18266747870572600774 13785724 45 18411425003241537021 14022347 108 18113896074175046096 14114206 34 17095809806792628017 14117953 113 18265332803962361061 14347332 77 18190741921441773298 15042514 8 18265896843697531125 15081414 286 18336541732855585257 15250474 111 17767958002650859983 15324884 4 17770187524669348240 15420108 30 17402877316857261240 17492 89 18194405713661228699 17818456 19 17988375818854879713 1813 80 18410577288034198741 18222031 100 18409167718680722851 1979834 28 18197203961625985856 20775438 99 18048309234847929191 21049683 271 18341617049308536688 21307412 95 18196648493557809237 21478907 32 18335415708309827449 22849339 104 17835247740439187236 22849341 161 18336001804438502417 23559900 14 18341325700101396107 24771750 20 17320439194443533796 3103668 31 18043807590295771029 3380486 145 17557666306233326096 3388396 114 17460630024463100700 3421961 26 18339077202279077041 34797466 226 13623529031065473251 38695281 34 17616816969369580636 463206 1 18259985985124844899 5372103 7 15937832919877870150 6700243 42 17697912210048597116 7399639 24 18199729463031867696 7970288 3 18410009918644670319 9841814 1 17896304973659567649 9849439 229 9727342537427013098 9971528 1 18339076098830976921 > 521.69 13.32 5.13 1.23 15.87 5.58 -0.06 -19.01 0.71 -2.47 2.33 -1.14 -0.25 0.87 > 1141.037 > 285 > 2 5 10 $$$$