1017704 -OEChem-04192416383D 47 51 0 0 0 0 0 0 0999 V2000 -4.1657 3.2823 -1.9594 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 0.9571 0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 2.9713 0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 -0.7224 -0.4263 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 1.2234 -0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2620 -2.0559 0.2996 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2266 -3.9861 0.6932 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1024 -3.8919 1.4892 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 1.2695 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 -1.0203 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 0.4477 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6923 0.0055 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 1.6468 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 0.8490 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 -2.1290 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0947 -2.1442 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6345 1.1599 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0694 0.0263 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 2.4944 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9953 -0.8044 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7623 -1.0868 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8785 -0.0897 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2247 2.8684 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 1.8846 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 3.2922 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 1.7225 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8454 -0.2556 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5785 1.0079 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8791 -3.3113 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3058 -2.8795 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 -2.7315 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 -0.1028 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 -2.9467 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5759 0.8492 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 2.8604 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 0.3233 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 -0.4768 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8436 -1.1186 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 3.5418 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 4.2433 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7273 -0.7665 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2504 1.4219 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2445 -3.1090 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7360 -3.5188 -0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2684 -4.2203 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0868 -2.6655 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 -2.3776 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 24 2 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 5 36 1 0 0 0 0 6 20 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 23 2 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 21 1 0 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 17 26 2 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 25 2 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 27 1 0 0 0 0 21 38 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 M END > 1017704 > 0.8 > 1 11 19 17 9 4 23 6 13 15 3 22 21 20 12 10 7 18 2 8 24 14 16 5 > 44 1 -0.18 10 0.23 11 0.43 12 0.14 13 0.12 14 -0.15 15 -0.15 16 -0.14 17 0.09 18 -0.15 19 -0.15 2 -0.28 20 -0.02 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 0.04 31 0.04 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.55 6 0.33 7 -0.34 8 -0.34 9 0.05 > 5 > 9 1 3 acceptor 1 5 donor 3 6 7 30 cation 3 6 8 31 cation 5 2 4 10 11 12 rings 5 6 7 8 30 31 rings 6 10 12 15 16 18 21 rings 6 17 20 22 26 27 28 rings 6 9 13 14 19 23 25 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000F876800000001 > 86.7248 > 48.293 > 10049733 31 17682980026127344091 10169797 241 17917439790922580796 10391435 84 18411971469242403640 10883706 89 10807396052767108836 11315621 246 18040709269290817397 11411753 3 18339624729295771065 11463208 1 18270692969801936254 11621639 183 11600012063042560058 117089 54 18411425050270380115 11796584 16 18261946358564259616 12120059 9 18267281206752811634 12342043 65 18339076124764609937 12539747 164 18127422142072849576 12717326 120 18042957852268814162 13540713 4 18268131206239894257 1361 4 18337393854482629980 1361 87 18408877452206728381 13690498 29 18186518817717320293 13782708 43 18335700567879074936 14178184 131 18060133288377515391 14211702 104 18272660013219455974 14950920 106 16987725769746508171 15152005 304 17339295407625252838 15152005 77 18124315171928194439 15183329 4 17167860816713905516 15230672 131 18116143373174552843 15510800 12 18340199782508457259 15530120 55 17386585659456788414 15629462 23 18201442424321651449 16990366 60 18410566289477613714 17627616 140 18042399136716128035 19611394 137 18342181072254968638 20505436 4 17024583392543949681 20721686 56 18273493451349373911 21033650 10 17386562458381818061 21095086 4 18336835307087705747 21196832 93 18336270123840460774 21307412 95 18335409189556911301 21682296 61 18131348596473203093 21796203 349 17274830215436391664 22393880 68 18188195572839058577 2260408 40 16056339266108011844 229767 8 18264778842531432619 23522609 53 17773623580164022104 23559900 14 18337661006023756393 24771750 20 17903076973973038292 25025965 108 17486752113709267006 25269216 80 16298393487568559603 2747138 104 18060136527747434192 2748736 6 8286206006987013338 4073 2 18340207397327243576 42767 28 18334570209537606098 437795 150 17967825945846606762 439807 62 18409169943484337975 4461854 278 17346601902550387278 44880168 125 18200871915695579075 44880568 143 18114460076976730020 484989 97 18411985771789584122 49967989 163 18267310837399591700 54583773 228 18335426829177954516 5718773 13 18341050799812617946 57676310 184 18190194562156716707 58083652 198 15697701671419518040 58902169 19 16877666725779855222 6009941 240 18338231548903863948 636775 8 18272381828783877862 6431902 208 18202281368704259732 8863177 126 18339078310396210443 9980921 52 17485067924669234471 999808 66 18342460339475557623 > 603.19 23.4 4.86 1.36 24.09 2.53 0.28 23.84 5.9 -5.89 -1.23 -1.37 -0.29 5.89 > 1348.826 > 322.6 > 2 5 10 $$$$