64473509 -OEChem-03292411513D 34 34 0 1 0 0 0 0 0999 V2000 -1.3999 0.3211 -0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3204 0.5790 1.6936 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6938 -0.3548 -1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6466 1.6236 -0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 -1.4177 -0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 -0.3087 0.6047 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1925 -0.7760 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 -1.4657 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 0.1711 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 0.4405 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 -0.1335 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7734 1.2843 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 -1.0945 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1573 1.1319 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 -1.2466 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 -0.2924 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0672 0.9364 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5484 0.6020 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 -1.3065 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 -1.4664 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 -2.2304 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3937 -1.1125 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9394 -1.9415 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 2.2721 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -1.9826 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 0.8187 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7494 2.0259 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -2.2420 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 1.6412 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 1.4075 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 -0.0958 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8983 0.1377 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1354 1.5093 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2082 0.1366 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 34 1 0 0 0 0 4 10 2 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 64473509 > 0.8 > 1 114 98 81 87 26 48 51 29 102 104 66 56 36 89 16 80 58 31 46 105 88 9 108 106 96 60 107 82 4 57 74 10 91 85 78 84 44 13 110 18 115 94 54 12 75 50 35 103 40 43 69 111 37 76 67 95 53 93 72 71 45 101 30 59 92 83 97 65 6 49 70 17 7 22 42 8 55 64 21 113 52 20 28 33 112 86 19 100 61 23 32 41 109 24 62 90 99 11 73 79 47 63 39 27 77 25 2 38 34 5 68 14 3 15 > 22 1 -0.36 10 0.66 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.42 17 0.06 2 -0.68 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 3 -0.65 34 0.5 4 -0.57 5 -0.57 6 0.34 7 0.28 9 0.08 > 6 > 9 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 10 anion 6 9 11 12 13 14 15 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 03D7C9A500000001 > 46.0597 > 45.742 > 10366900 7 16630522938246549050 10912923 1 17060339613066752426 11089746 13 17418371424583482808 11287383 113 17386008407731619292 11401426 45 18411134744887848910 11471102 20 18413387631597265958 11796584 16 16588021295205934466 12091667 2 18343863329234255932 12236239 1 17632576041722368151 124424 183 18259985976897932149 12507557 5 18411704309254657369 13675066 3 18410013255886064902 14123238 8 15626223520098941916 14251718 22 14692569940197382924 14251764 18 18409451384454913513 15375358 24 18334016081478860122 15788980 27 17313108557152299066 17834072 33 17560794459357255324 17844677 252 17749115512391285948 19489759 90 17095519608726029251 200 152 18060413617171911309 20279233 1 18187088343144397919 20645477 70 18340482262328466278 21150785 3 16845283986374949196 22485316 2 17967250888326830978 22854114 59 18342739624229716352 23402539 116 15068618296858202878 23402655 69 18130785621003107597 23536379 177 15357691985991812236 23557571 272 17241044280535519630 23559900 14 18187079581041985416 26918003 58 18186238437566808624 300161 21 16298376959648031411 4214541 1 18259987080694016701 4463277 17 18409167727803641084 4990 188 7853579019664954928 5104073 3 18410296869693257786 542803 24 12396299244486057982 > 341.08 13.52 1.42 0.97 5.99 0.04 -0.12 -1.06 -1.04 -0.19 -0.02 -1.27 0.04 0.69 > 701.833 > 196.1 > 2 5 10 $$$$