990970 -OEChem-04262410003D 42 45 0 0 0 0 0 0 0999 V2000 -1.5150 -2.4670 -2.3485 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 1.0735 0.6031 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3023 -1.5283 0.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 -0.5920 0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 1.6617 -0.7035 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3668 1.3368 0.6762 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 0.6937 -1.2657 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9642 0.7905 -1.3566 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 1.7427 2.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 0.5510 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4145 0.6924 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 -0.5791 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 1.7511 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 -1.8372 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 0.5648 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7512 0.8223 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 2.9496 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 -2.7599 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 -2.1001 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4259 2.0216 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7705 3.0847 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 1.0236 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 -3.9599 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 -3.3001 1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 -4.2300 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4112 1.1774 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8172 1.4162 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 1.2831 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.4134 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2819 0.0041 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 3.7896 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 -1.3881 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4630 2.1263 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2953 4.0194 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -4.6953 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -3.5112 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2973 -5.1645 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9674 2.4537 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1216 0.7544 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4797 1.2249 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 2.6633 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 1.1044 2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 12 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 22 2 0 0 0 0 8 26 2 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 23 25 1 0 0 0 0 23 35 1 0 0 0 0 24 25 2 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 27 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > 990970 > 0.8 > 1 30 25 23 6 33 28 29 12 21 31 5 9 13 18 22 4 26 19 2 7 32 8 11 10 16 14 27 15 3 17 24 20 > 37 1 -0.18 10 0.45 11 0.09 12 0.54 13 0.18 14 0.12 15 0.29 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.29 20 -0.15 21 -0.15 22 0.24 23 -0.15 24 -0.15 25 -0.15 26 0.01 27 0.18 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.24 41 0.36 42 0.36 5 -0.63 6 0.45 7 -0.34 8 -0.34 9 -0.87 > 4 > 8 1 3 acceptor 1 9 donor 3 6 7 22 cation 3 6 8 26 cation 5 6 7 8 22 26 rings 6 11 13 16 17 20 21 rings 6 14 18 19 23 24 25 rings 6 4 5 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000F1EFA00000001 > 86.142 > 43.209 > 10190206 1 18270948150934801309 10411042 1 17688596378317873915 107951 10 18410020948441998582 12156800 1 15577573433489701186 12422481 6 17823684279539106400 12741549 16 17048210659814268803 12788726 201 17756725378385358150 12930653 34 18334305257912233347 13004483 165 17550943032672858526 13140716 1 18262795151592039714 13540713 4 17826241692716125133 140371 6 17042871959794223817 14466204 15 18408042892316023625 14659021 117 17909534401160913810 14790565 3 18408606954781505768 15042514 8 18047760583114663803 15230672 131 18408606930045923766 15420108 30 18411411783448556199 15664445 248 17334223329719137647 15927050 60 18411981351831101462 17913733 40 18268447771246223321 20197701 30 18411705356931090052 20554085 129 18271228435683857425 21033648 29 18272081725606083240 21756936 100 18335979861239077050 23558518 356 18049998102098604340 23559900 14 17835234550631654403 23728640 28 18191029104324226514 249999 5 18192713341136088611 3298306 158 18340210695840962998 3411729 13 18190181183316816601 3729539 64 17984723137990112710 469060 322 11603665843540242656 508706 21 18198633318690165342 5104073 3 17974022648396154881 5265222 85 18265069092821589604 5385378 56 18267032656694783481 59755656 520 18413100663199427292 6669772 16 18200600202741299838 81228 2 17765983288045428835 9862522 239 18334565837572297149 9981440 41 18334303054482987771 > 525.61 11.44 4.83 1.44 11.18 5.32 0.21 -14.95 -1.22 -1.22 0.05 0.52 0.77 0.01 > 1133.694 > 291.8 > 2 5 10 $$$$