8125 -OEChem-03282405233D 24 23 0 0 0 0 0 0 0999 V2000 0.6122 0.5209 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 -0.3353 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 -0.1881 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 0.3933 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 0.6417 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3628 -0.4656 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1927 -0.1250 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 -0.4420 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 1.4502 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 0.8084 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -0.5865 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 -1.2795 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -0.4425 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 -1.1382 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 1.3265 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 0.6622 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9295 1.5603 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 0.9470 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 -0.7282 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 -1.3919 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 0.0756 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3417 -0.4267 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0133 -0.9940 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0308 -0.1604 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 M END > 8125 > 0.6 > 1 41 33 8 39 25 42 17 14 13 2 35 10 36 38 6 15 11 40 30 32 29 12 9 34 7 22 31 26 4 27 3 21 16 37 19 5 20 23 24 28 18 > 6 22 0.15 23 0.15 24 0.15 5 0.14 7 -0.29 8 -0.3 > 5 > 4 1 6 hydrophobe 1 8 hydrophobe 3 1 2 4 hydrophobe 3 3 5 7 hydrophobe > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001FBD00000001 > -2.4004 > 20.346 > 11062470 55 12324241667627927564 12932764 1 14548728452790648520 14123238 8 16773794814104865264 14325111 11 18409731737775058536 17834076 25 15429753973522730223 18342897 14 9367345937834473926 190213 19 17822013116174766960 20211469 26 18408041805620030693 20645477 70 15430303694881980626 20719005 15 18411419509893962698 21119208 17 17458062668310403591 21293036 1 17967532384714905485 22485316 2 17703788106733496575 23402539 116 18341607096861483461 > 164.64 8.63 0.79 0.7 1.2 0.03 -0.01 -1.56 -1.08 0.02 -0.02 -0.18 -0.02 -0.15 > 286.287 > 109.4 > 2 5 10 $$$$