200628 -OEChem-04252406593D 47 51 0 1 0 0 0 0 0999 V2000 -2.4605 1.5270 -1.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -2.2013 -0.1671 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.0839 0.5163 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 -0.2890 0.2916 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -1.4139 -0.4316 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7547 -0.1781 0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7020 0.0864 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 -2.1257 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 -1.4618 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 0.6179 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 0.9022 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -1.2480 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 0.1487 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7866 0.7015 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 1.2961 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 -0.4428 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4370 0.5640 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9709 -0.0328 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 0.7405 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 -3.5109 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -1.4996 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 2.2923 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 2.1244 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 2.8865 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 -1.4062 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -0.4215 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -2.0800 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 -1.2420 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -3.0598 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 -2.3735 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 1.6460 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1512 1.3719 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1282 2.3021 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -0.4092 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4904 -1.4445 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7017 -0.2408 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3021 1.2235 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9881 0.7383 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5885 -0.8713 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 -3.4240 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 -4.0521 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 -4.1491 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 -2.4196 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 2.9335 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2703 -0.1742 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4949 2.5932 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4263 3.9687 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 4 45 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 31 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 21 2 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 200628 > 0.6 > 2 9 4 8 1 7 5 6 3 > 27 1 -0.57 10 -0.29 11 0.03 12 -0.18 14 0.57 15 0.3 16 0.3 19 -0.15 2 -0.81 20 0.27 21 -0.3 22 -0.15 23 -0.15 24 -0.15 3 -0.66 31 0.15 4 0.03 43 0.15 44 0.15 45 0.27 46 0.15 47 0.15 5 0.41 6 0.2 7 -0.17 8 0.18 9 0.27 > 3.8 > 9 1 1 acceptor 1 2 cation 1 4 cation 1 4 donor 5 3 15 16 17 18 rings 5 4 12 13 19 21 rings 6 11 13 19 22 23 24 rings 6 2 5 6 7 9 10 rings 6 5 7 8 11 12 13 rings > 24 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00030FB400000002 > 59.8816 > 45.918 > 10 15 18187078494884862224 10411042 1 17834958564507947910 10688039 33 17967814899216887124 10967382 1 18410851037081967254 1100329 8 18412258458999573666 11045977 3 18040722463203490771 11421498 54 17346042156505119419 11578080 2 17344052233658182522 11796584 16 12895347789893859901 12236239 1 17561362859993446697 12403259 415 18186796963646256861 12592029 89 18336828597842017018 12616971 3 18272362070726072895 12730499 353 18334583446674219890 12788726 201 17561097902902489696 12838862 33 18339906183182156312 13140716 1 18338509867754585098 13402501 40 18260830380269026481 13533116 47 17560521712202703666 13540713 5 18194387021905319870 13583140 156 17168962557039083991 13785724 45 17836650721208037274 14341114 176 18261117369909950761 14341114 328 17918000473212027169 14464042 87 17846785082968265049 14790565 3 18341050817356191607 15196674 1 18411417357867583494 15475509 35 16660631922297015792 17844677 252 18336834104512491929 17980427 23 17843936313582240594 20028762 73 18202557380657345359 20157964 124 18411699868564174861 21033648 29 18261374651341593093 21033650 10 15481854340415541634 21197605 99 18265623250513680427 21236236 1 18270679891762974391 21267235 1 18338521833618042906 21623969 137 18410864252612233627 22122407 14 17988658380590523425 23227448 37 18339921622824499807 23557571 272 17023465244756872093 23558518 356 17828478408140157506 23559900 14 18333168362303284264 25147074 1 18200579402146158567 3178227 256 18336553733104714202 335352 9 18411981360900246078 34934 24 18340762754274240688 350125 39 18409731746375925916 4073 2 17822580502724014667 42630746 31 18272091565307008071 4340502 62 18342745126193735279 465052 167 18187649068046401266 474 4 18342739598328323115 5104073 3 18337945822310379130 59755656 215 18335704896995184111 7495541 125 18113340790616967129 7832392 63 18339635759171739166 8272917 22 18413110550271924326 9999458 23 18259985976977183502 > 473.1 12.88 2.91 0.87 13.56 0.96 0.04 -4.71 2.66 -2.59 -0.62 0.81 0.06 0.09 > 1051.609 > 253.6 > 2 5 10 $$$$