57396635 -OEChem-05062417333D 53 57 0 0 0 0 0 0 0999 V2000 -4.6424 3.3440 -0.4306 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8755 -0.2774 0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 -0.8961 0.6808 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5246 1.1127 0.1603 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 0.3781 -0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 2.5881 -0.3672 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 -1.8217 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 -2.3025 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 -2.9946 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7456 -3.2475 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 -3.9379 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6149 -4.4167 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 0.4305 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 1.3621 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 1.1107 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2123 2.3789 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 1.1596 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6114 -0.9842 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 0.6223 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8655 0.8524 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4676 1.0829 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0647 -0.9460 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 0.6469 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 1.3304 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 0.4026 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 1.0862 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6112 1.9360 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 -1.3507 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 -1.4555 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -2.8320 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 -3.5674 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1045 -2.6251 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8339 -3.6297 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 -2.6962 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2952 -3.4410 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 -4.8039 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 -5.0532 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5177 -5.0361 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1785 -1.3266 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9997 0.7483 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 2.2125 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 -1.4637 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 -1.5896 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 -0.1191 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 1.5966 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1488 1.5665 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4475 -1.9653 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 -0.4445 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 0.4765 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 1.6889 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 0.0547 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 1.2548 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6900 1.9800 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 27 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 39 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 57396635 > 0.8 > 1 20 35 16 33 29 18 19 17 6 38 39 43 2 13 23 41 44 31 37 26 40 36 3 30 32 24 34 15 21 42 22 10 8 11 25 12 28 14 5 7 27 9 4 > 29 1 -0.16 13 -0.07 14 0.17 15 0.05 16 0.24 17 0.37 18 0.37 19 0.1 2 -0.56 20 -0.18 21 0.28 22 0.28 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.05 3 -0.85 39 0.4 4 0.33 44 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 0.37 > 6.4 > 10 1 2 acceptor 1 3 cation 1 3 donor 1 5 cation 3 4 6 16 cation 5 1 4 16 20 27 rings 5 4 6 13 14 16 rings 6 15 19 23 24 25 26 rings 6 2 5 17 18 21 22 rings 6 7 8 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036BCD9B00000001 > 79.7136 > 51.001 > 10254770 206 17759794850580846418 10411042 1 17905608057933967483 107951 10 18261397715089060939 10906281 52 17631469915824519984 10940486 97 18261401091186459724 11045977 3 18273213102086344520 11524674 6 17989201512936664286 11578080 2 17416114212541169673 11796584 16 18412826872583769226 12236239 1 17240490178009635524 12293681 160 17845086269147981849 12293681 4 17846787299139728281 12549972 3 17702929452803521696 12597179 24 18201158758579011294 12616971 3 17167864192943042940 12633257 1 16341471364638180602 12643181 29 18340489968275235630 12788726 201 17972898117929309399 13583140 156 17845931948466545576 14028597 1 17700984241110046225 14659021 117 18122332743244820474 14790565 3 18122624950980553497 14844126 61 18340485693780618635 14866123 147 18409728486912830635 15042514 8 18336834212097268307 15131766 46 15070907574683290198 15230672 131 18263645066229380354 15250474 111 18260815013388115194 15439362 3 17829605064235778061 15849732 13 17894915109521106341 15927050 60 18411415068972456679 15961568 22 16824454494385913363 18681886 176 18259703380856519425 19141452 34 18335139791358498852 19301679 30 18120664787999953555 19958102 18 18335978658395163462 20197701 30 18264770969892301669 20554085 129 18055330484601701033 20681677 155 18408038503191126512 21033648 29 18267850727315905072 21133410 171 17331057088677683618 21133410 52 15752312576484582964 21133665 82 18195815064145381398 21236236 1 18343017830372603919 21703447 108 17981590878216980640 21781051 124 18043560307431708507 21781055 127 17980793487237265421 23419403 2 13899906809366508127 23536364 44 18121193610981647735 23559900 14 18343578556261167624 23598288 3 17823721804668429857 249057 3 18334861598027290644 255183 313 18340785792589346411 3178227 256 18337405868171432385 3383291 50 18335422408939435667 3610482 184 17895492409387167804 38695281 34 18265051323993350209 4015057 19 17703494575931909560 4073 2 18410854391730980976 44062 13 18412267259387491538 4408954 64 16520794010663419539 5104073 3 18270672178217398064 513202 73 18191035684420151659 5171179 24 17771614934789269736 5265222 85 18337686290685281438 5309563 4 17833834146085293138 5364581 5 18125426756434168408 5385378 56 18049169861191040185 59025328 239 16908876616722030095 5924683 9 18341329006598732734 59755656 520 18411130304108196413 613672 6 17618202340713709602 6669772 16 18198908015765436207 7226269 152 18201720613363491617 7970288 3 17833551571839651730 81228 2 18050558840734244313 > 533.7 13.32 4.65 1.14 21.17 5.41 0.03 -5.91 0.25 -8.56 -0.04 0.07 0.5 0.84 > 1147.519 > 296.9 > 2 5 10 $$$$