46942954 -OEChem-04192406133D 48 51 0 1 0 0 0 0 0999 V2000 2.3962 -3.4130 -0.0607 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 -0.0186 0.9786 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 2.1137 -2.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.6565 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 -0.7124 -2.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 0.7278 3.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -3.3488 0.1558 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 -1.3416 -0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 -1.0132 0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 1.6869 -0.0778 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.2063 -1.4323 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1599 1.9472 -0.0957 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1453 0.0916 -1.4739 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2828 0.9463 1.0568 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2592 -0.7977 -0.2228 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1971 1.6057 2.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 -1.7226 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -2.4620 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -3.6743 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 -2.3270 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 -0.5766 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 0.7811 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8961 1.1638 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 -1.5435 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9052 0.1915 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5770 -1.1593 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1982 2.5304 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 3.4660 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 2.9959 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 0.7781 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9588 2.6953 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 0.5282 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 0.4093 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 -1.3568 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 1.8126 2.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 2.5346 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 2.8142 -2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 2.0116 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2573 -1.1023 -2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6959 1.1699 4.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 -4.6731 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 -0.2624 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0749 -2.6073 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9533 0.4815 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3609 -1.9064 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2301 2.8731 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3943 4.5264 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 3.6806 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 37 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 5 13 1 0 0 0 0 5 39 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 20 2 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 42 1 0 0 0 0 10 22 1 0 0 0 0 10 29 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 41 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 46942954 > 0.8 > 1 53 22 55 38 60 77 25 3 98 39 35 82 5 67 19 29 21 78 31 65 2 61 56 68 9 88 15 14 27 73 69 18 81 91 59 13 10 62 28 72 71 100 40 41 36 8 64 32 99 79 85 7 4 70 33 54 75 26 87 90 34 12 16 23 46 92 86 95 30 20 42 17 52 89 6 49 11 80 24 93 94 84 37 44 96 57 47 45 66 97 74 43 48 51 83 76 63 58 50 > 40 1 -0.08 10 -0.62 11 0.28 12 0.28 13 0.28 14 0.28 15 0.46 16 0.28 17 0.2 18 0.14 19 -0.11 2 -0.56 20 0.72 21 0.12 22 0.31 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.68 37 0.4 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.68 6 -0.68 7 -0.57 8 -0.57 9 -0.55 > 6.2 > 17 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 8 17 18 19 rings 6 10 22 23 27 28 29 rings 6 2 11 12 13 14 15 rings 6 21 22 23 24 25 26 rings > 29 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC4AEA00000001 > 78.4561 > 86.331 > 10670039 82 18334870419462407380 10764073 3 18054201282529606842 11059048 146 18055091864518623025 11112241 14 16485828406490484857 11720765 8 17344356549508798006 12422481 6 17750499711615219252 12596602 18 16950845928740930547 12633257 1 16732980920743590778 12788726 201 17391364283152586858 12925494 130 17978508638336007185 12978246 48 18335138713105663409 13402501 40 18201993382457168416 13561361 72 18408599292502061353 13617811 41 18336259124783059557 13965767 371 18040988562460739948 14251764 38 18261680255549450531 14347329 18 18336278924149290084 14468879 13 18261122867536655555 14848178 96 18337114458206780725 14950920 106 16950560012551907729 15297060 5 18268171849498948916 15320467 1 18338238296477411645 16067690 210 17970616613900292329 161222 619 17271990249927145944 17868525 174 17829324692327333754 18681886 176 18052814754399748635 19053607 189 18335417941577575636 19301679 30 10014133662424321453 20567600 9 18189915144299710830 21133410 127 17968101871899833452 21223535 225 16629981927318158528 21623110 236 18339368449166268289 21860390 5 17839463293231241447 22149856 69 18339658784850493227 22393880 68 18269847436215028551 23559900 14 18123748660744368179 245318 6 17243324843523854901 3298306 158 18343578542975131025 338550 245 18335141960137654772 34797466 226 17131832071513935503 350125 39 18335704884506200478 3918712 181 18410009983332885165 469060 322 18048619284769458371 474144 1 17605286274611413269 508180 173 18124615088855495018 508706 21 18270113642551379017 5104073 3 18263648364595076115 6176135 31 18336544928538379769 6371009 1 18264752402463928893 7064713 232 18334853909339284125 7808743 9 18193282016734472724 960060 61 13039190324723883794 9849439 229 18409726291782901057 9981440 41 18334856130317833867 > 550.5 13.64 4.54 1.71 8.64 1.26 0.47 -8.54 1.5 0.81 -0.1 -4.55 -1.1 0.79 > 1189.842 > 303.1 > 2 5 10 $$$$