274125 -OEChem-05122423513D 47 51 0 1 0 0 0 0 0999 V2000 -2.0557 0.7148 2.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1773 1.1190 2.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 -0.7610 0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7662 0.8089 0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0079 -3.4830 0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 3.5622 -0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -5.1304 0.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 1.1551 -1.5147 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6625 0.0944 -0.5079 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4634 1.4286 -1.2575 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4306 0.9341 -0.0765 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5636 0.0945 0.5885 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1283 -0.1906 -2.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1477 -0.8247 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 0.2540 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8148 2.7105 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0472 0.6970 1.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 1.1535 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1324 -1.0862 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 0.5911 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5018 -1.6248 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 2.5559 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9704 -2.0496 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5309 1.3869 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -2.9488 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1586 3.3571 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 -3.3713 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 2.7723 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 -3.9194 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4613 1.9130 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6892 -0.1015 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 1.4429 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 1.8780 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 -0.8681 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5227 -0.5683 -3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5306 -1.8038 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 2.9011 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 3.5692 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8734 2.7060 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 1.1086 3.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 3.0830 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.9326 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0484 4.4379 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 -4.0804 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6519 -0.1571 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 -2.7433 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 4.4947 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 40 1 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 24 1 0 0 0 0 4 45 1 0 0 0 0 5 25 1 0 0 0 0 5 46 1 0 0 0 0 6 28 1 0 0 0 0 6 47 1 0 0 0 0 7 29 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 42 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 M END > 274125 > 0.8 > 1 5 2 6 10 7 3 12 9 4 8 11 > 36 1 -0.65 11 0.14 12 0.06 13 -0.29 14 -0.29 15 -0.17 17 0.66 18 0.03 2 -0.57 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.08 25 0.09 26 -0.15 27 -0.14 28 0.08 29 0.54 3 -0.16 35 0.15 36 0.15 4 -0.53 40 0.5 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 46 0.45 47 0.45 5 -0.53 6 -0.53 7 -0.57 8 0.14 9 0.14 > 2.6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 3 1 2 17 anion 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 15 18 19 20 21 rings 7 8 9 10 11 12 13 14 rings > 29 > 0 > 5 > 0 > 0 > 0 > 1 > 38 > 00042ECD00000001 > 146.9517 > 61.013 > 10165383 225 18046660955274506772 10411042 1 17401759727606394223 1100329 8 18337098013384094474 11582403 64 16593037297163476309 11640471 11 17774731870118602153 11725454 13 17097460229474233247 121448 382 18127677438701183396 12160290 23 17695329766029723930 12173636 292 18265326398920579901 12553582 1 17907584631552530438 12788726 201 17765698505780941718 13004483 165 17185574837678979559 13009979 54 17559380367351040591 13140716 1 18410301328228305418 13583140 156 18120670041456248969 138480 1 18049995593869124702 13911987 19 18334576884328799508 14400156 96 17901142688206423969 14787075 74 17913769694223553367 14790565 3 18409451375860366972 14856354 85 16009032860566216088 14955137 171 17980785751832132646 17138139 8 17555421262228962671 1813 80 17553772763307051134 18219364 16 18335142020008857337 19319366 153 18130236999155369449 19591789 44 18337107977212095694 19930381 70 18336255761337811461 20101258 96 17403179197233813018 20510252 161 17764025070536723362 20739085 24 18193012430100909768 21033648 29 18338786935668647488 21033650 10 17343817968957708008 21756936 100 17844829154940833120 21796203 349 18049185301461040578 22907989 373 17613993418992400100 229495 10 18340771434540549593 23419403 2 17824845363744152259 23559900 14 18192979431434313406 238 59 17973686321346959055 283562 15 17835237123095914882 3091708 16 9621377091588954186 350125 39 18048882093464241672 352729 6 18122617529514319254 3886686 26 17908103872366962976 4340502 62 18198367189588768699 4409770 3 17615388694974373942 469060 322 17391074003386599019 474 4 18413670214274826697 57527293 21 17096383893358344889 59755656 520 18198079151348654368 633830 44 18130521798252637556 81228 2 17252870958200288920 9981440 41 18264191659939348080 > 555.72 7.19 5.19 1.49 1.89 5.33 -0.58 -6.2 -0.09 4.62 -0.01 -2.37 -0.49 -0.33 > 1267.531 > 288.5 > 2 5 10 $$$$