6300397 -OEChem-03282404223D 48 51 0 0 0 0 0 0 0999 V2000 1.0205 -4.3672 -0.6375 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2539 2.6945 -1.1350 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 4.7462 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 -0.1608 -0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -0.8123 0.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 -4.5725 0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 -1.1044 -0.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 2.0782 -0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 -2.5562 0.6238 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2748 -0.4713 1.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 2.5599 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 3.1268 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 3.7227 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 4.2541 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 0.7603 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3967 0.1549 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 -1.3692 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1628 -1.2286 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 -2.5677 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -2.8743 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -1.9379 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 -1.8836 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -3.8511 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2432 -1.1173 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2937 0.3401 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2415 0.9029 1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3219 0.5533 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2465 1.7017 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3268 1.3523 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2892 1.9266 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 2.8929 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 1.7777 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6609 2.7513 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 3.5056 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 4.1599 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 3.3907 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9147 3.9226 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8752 5.0847 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3544 0.6334 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 -2.0179 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6468 -3.3552 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9485 -1.1786 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 -2.6211 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 -0.5858 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2176 0.7342 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6154 0.1452 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9959 2.1490 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3614 1.5285 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 30 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 21 2 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 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 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 M END > 6300397 > 1 > 1 17 31 18 8 26 13 23 28 19 5 7 11 32 4 15 20 33 30 10 9 24 27 16 22 25 21 12 29 2 6 14 3 > 38 1 -0.24 10 -0.55 11 0.37 12 0.37 13 0.28 14 0.28 15 0.22 16 -0.15 17 0.09 18 -0.15 19 -0.11 2 -0.19 20 0.12 21 0.62 22 0.36 23 0.77 24 0.57 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 0.19 39 0.15 4 -0.28 40 0.15 41 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.82 9 -0.42 > 7.6 > 10 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 cation 5 1 9 20 21 23 rings 5 4 15 16 17 18 rings 6 25 26 27 28 29 30 rings 6 3 8 11 12 13 14 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 006022ED00000001 > 67.2502 > 50.792 > 10675989 125 18341898463427945680 10811444 77 18408601452907515173 10816530 23 18050843618067000584 12107183 9 18264192777643441800 12128747 34 17972591088098265933 12769317 202 18411416172593766571 12925494 130 18337955704908586585 13402501 40 18114747040335387053 13944108 23 18118962482165192405 14117953 113 18341052913796260358 14223995 32 18198337567290038136 14251764 38 18123751117528698710 14556957 393 17346320333195191593 14747282 540 18260274006296236660 15081414 286 18268438927528914355 15082195 135 18341035372918078735 15320467 1 18339366249236073617 15322535 138 17837204149403255128 15326921 28 17191207043765945536 15483637 11 18122626316774644758 16087824 20 18338520729922399628 16988056 13 18194681466902360940 1768 85 18410302402170381577 18335252 114 18266454313156606175 20715895 44 18412825789840378858 21049683 118 17458339724288474907 21133410 127 17974009754123922220 21315763 76 18341333301296769745 21344244 78 17538264156261446378 21388113 180 18408884074666906373 21475661 188 18334577962328303066 21585483 110 18335699408554877445 22122407 14 18268441135854670737 24893989 43 11965406135130132305 2838139 119 18408318887114580271 376196 1 18409168839536156402 3882209 13 17324902782144790986 4144715 1 18118127111811915866 4487111 67 17114664575467051480 5109719 28 18336555936934328267 5312510 48 18410856512917791529 550186 83 17386273376949350244 58902169 19 17988068990337821119 6371009 1 18341891849209620664 653340 110 17691686006070480388 > 569.67 15.18 6.67 1.09 20.71 0.41 0 16.07 2.26 -6.41 -0.35 1.28 0.15 2.05 > 1225.337 > 316.4 > 2 5 10 $$$$