52098551 -OEChem-04262423123D 52 55 0 0 0 0 0 0 0999 V2000 -7.5629 1.6087 1.0884 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 0.4609 -0.4511 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2252 0.0266 0.8321 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2353 -2.6637 -1.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7214 -0.6853 0.9657 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2543 -0.6282 -0.1473 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 0.3665 0.5901 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 1.1880 -0.2428 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4982 0.3551 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5645 -0.7178 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6107 -0.3877 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 -0.6958 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6630 -1.7399 -0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9621 0.7516 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1803 -1.7368 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 0.6405 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5753 1.0057 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3378 1.2827 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6099 1.7602 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 -0.2966 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7719 1.9427 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 -0.1139 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4981 -0.0417 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2411 -1.2188 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 0.9066 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 0.3630 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0447 1.0837 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5310 -1.2704 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6718 -2.4334 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3347 1.0323 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0777 -0.1449 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2880 -1.0951 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8429 -0.6892 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6461 -1.5983 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6393 -2.5740 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5743 1.3906 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0855 0.6150 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4415 2.2615 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 2.4931 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -1.1876 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 2.8199 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -0.8811 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3025 2.0280 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5023 0.9853 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 1.8949 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5121 2.0279 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1234 -2.1795 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3712 -3.2761 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7587 -2.7505 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4383 -2.2241 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7633 1.9103 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0826 -0.1845 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 13 2 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 17 1 0 0 0 0 8 26 1 0 0 0 0 8 43 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 14 2 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 27 30 1 0 0 0 0 27 46 1 0 0 0 0 28 31 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 52098551 > 1.4 > 1 31 69 49 4 45 7 33 15 12 8 59 44 37 63 18 73 60 70 10 9 58 32 56 41 50 26 42 55 34 66 11 48 24 29 21 36 62 6 38 67 61 2 54 23 27 57 17 30 47 65 72 14 28 39 3 22 40 68 13 46 5 20 25 71 35 53 64 43 51 16 19 52 > 42 1 -0.24 10 0.03 11 -0.04 12 0.42 13 0.62 14 -0.04 15 -0.14 16 0.08 17 0.12 18 0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.14 25 0.34 26 0.57 27 -0.15 28 -0.15 29 0.14 3 -0.36 30 -0.15 31 -0.15 32 0.15 35 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 46 0.15 47 0.15 5 -0.57 51 0.15 52 0.15 6 -0.23 7 -0.62 8 -0.55 9 0.65 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 9 11 14 rings 6 16 17 19 20 21 22 rings 6 23 24 27 28 30 31 rings 6 6 7 9 10 13 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 031AF5F700000001 > 95.3838 > 45.771 > 10076449 9 15285358423046249677 10162869 55 12103841263453278785 10299344 5 18410855469240387850 10580692 12 18341334418152056577 11409948 35 17560527179875680246 11443803 9 10663818572462700276 11476731 38 17458348529313899762 12013929 2 18131071515211054344 12089408 11 18413107290017193685 12104220 1 18201719519165319313 12144603 126 18408042900810233139 12522641 24 18342174514800107536 12522641 33 18412827971494744342 12592606 108 18411134775074173078 13947947 74 17167858656624722912 13974486 7 16340584068431568743 14118638 360 16009017350969441232 14150022 121 17988928820984243785 14150023 24 14692573208393631348 14251764 46 18411139134133409257 14344974 52 9799397924315883581 15061470 23 18409166610353008464 15131766 46 16841611738309738488 15510794 2 17346885545825562207 15980000 95 18114183042532272396 1818759 1 18040436594216669306 18335252 98 13045940200916209409 19301679 30 17345763972116564796 20105231 36 16153708726177433865 21150785 3 11530482228982790032 21267235 1 18114180835176647740 21362267 2 13551755218454825598 21772524 286 18057049003738233416 21792934 111 14549015477656410250 21792961 116 16081079368612583501 22164985 6 15647051586349772890 232437 2 18410576188474955251 249057 3 15068627114721363062 335352 9 18040715895871375655 4017518 198 18060421334791443031 439807 62 18260829285891077802 44389302 135 18272081657804737762 4625314 4 18201718500413356092 4874694 18 16773799186903819567 5028188 123 18059574754372088654 5219985 9 18186235139074792652 54039377 194 17967254217575123957 5470011 282 15936412235065056706 6201320 215 17916870111140886313 6691757 9 17704079512640524891 67123 10 18407760339760775296 > 603.39 41.41 1.97 0.98 17.38 0.69 0.02 5.44 -2.42 -0.76 0.31 -0.25 0.06 -3.24 > 1296.977 > 333.2 > 2 5 10 $$$$