493038 -OEChem-04262419513D 53 57 0 0 0 0 0 0 0999 V2000 -5.3745 -1.7939 0.2453 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8835 -1.9258 -0.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 0.1546 0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 2.3380 -0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7011 0.5169 -0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6658 0.2390 0.1413 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0434 0.7039 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 2.0674 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 1.1701 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 0.9317 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 0.1422 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4001 1.0224 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 2.9371 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2019 2.3954 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 1.9119 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0603 -0.2795 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 0.4696 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 1.6809 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 -0.5106 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1028 -0.8155 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5715 -1.0439 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3632 -0.9050 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8350 -0.8615 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0849 -2.1317 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3725 -0.1602 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6438 -1.6120 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3433 -0.0716 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4631 -2.3459 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7508 -0.3744 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2960 -1.4674 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0249 -1.5710 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7244 -0.0306 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5651 -0.7803 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5881 -0.8277 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 -0.9258 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 4.0053 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0522 3.0680 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 2.8617 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -1.0583 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4256 2.4536 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -1.4707 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 1.2333 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 1.0321 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4514 -2.8219 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9890 0.6779 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2401 -2.2280 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7258 0.4946 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8879 -3.1963 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3991 0.3039 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3688 -1.6353 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6798 -2.1539 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1452 0.5774 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6403 -0.7498 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 22 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 34 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 44 1 0 0 0 0 25 29 2 0 0 0 0 25 45 1 0 0 0 0 26 31 1 0 0 0 0 26 46 1 0 0 0 0 27 32 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 493038 > 1 > 1 2 4 3 > 53 1 -0.57 10 0.05 11 -0.15 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.54 21 0.09 22 0.54 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.03 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 7 -0.15 8 0.23 9 0.13 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 3 3 4 9 cation 5 3 4 7 8 9 rings 6 10 15 16 17 18 19 rings 6 21 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings 6 7 8 11 12 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 000785EE00000001 > 104.5137 > 55.93 > 10 15 11527952253381152013 10162869 55 17458067063090615246 10411042 1 18409450310851058125 11061554 47 7997972345586890462 11135609 99 18410857702143490199 11211813 128 18273216378887974254 11409948 41 15358243902585604200 11409948 8 18272642481785355480 11410812 94 16588297247181626989 11456790 92 16774081786697738067 11607047 141 11311790432668077652 11607047 74 18117846714761753116 11828042 206 17676201390664738421 11828042 58 17894351061432780205 12013929 94 18412547596719867794 12539745 222 18060423487160369185 12741549 16 17203328910121535953 13530399 1 12103549923760291938 13947934 56 18411418389198493269 14202775 3 18340772538490121614 14251764 46 18410291410758253174 14251920 17 18408887374520614356 14344974 52 11530771418274405401 14918687 75 17346589812000754983 15065858 18 18410851062081657188 15219723 13 14189585096825313988 15247644 1 18410576188513041311 15461852 350 17676486124972538653 15510794 2 18411417314939042049 16067689 302 18272934947478445872 16728433 110 18343579673047765840 1754911 235 12685093700141424059 1818759 1 18410575088979424587 18335252 98 18201720631307946286 18354007 30 17343802387296563513 18603816 31 17346026879855151959 18643901 69 18040715871109017477 19302320 297 11600001055442274810 20105231 36 18201160963020996582 20156587 128 15719661074768234641 2026 5 18341896242898354382 20771845 65 18339365270659159429 21057603 285 17700727132236998715 21130935 74 18198625424487306346 21267235 1 18411700988912764405 212700 22 18409727365646875727 21585481 151 18341051900374168411 21792961 116 18334007299425845957 21895431 317 18040990697540223090 232437 2 18408885139596866451 23524908 199 12468629505599036872 23569917 315 18126289646109440838 23576562 1 14491052600189155815 2851757 41 18411708685557910623 3178227 256 17203889669968006964 335507 130 18130785663952748492 4339292 15 18333447647147497005 4461854 278 17704071810878122782 54039377 194 18335422383285085039 5719381 82 18407478873062918971 57828716 8 17531238437176163146 59521270 166 18040992909516321829 636775 8 18333453149206363959 67123 10 18409729556823157204 9937071 3 18273217495447686550 9962374 69 18339919415390625012 > 647.46 41.58 2.51 0.83 12.76 0.81 0.05 -33.23 2.13 -3.13 -0.01 0.67 -0.15 2.32 > 1452.05 > 342 > 2 5 10 $$$$