5363523 -OEChem-04082401263D 55 55 0 1 0 0 0 0 0999 V2000 0.3627 1.1856 -1.3489 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8695 -0.4412 0.0234 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6344 -0.8599 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 -1.5506 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 2.2637 -0.7910 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4946 0.8188 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9929 -2.7544 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 2.6361 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8677 1.9650 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 0.2284 2.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0902 -1.1610 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4978 -2.4646 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 2.5369 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 3.4497 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 -2.4236 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 -2.2352 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 -1.0421 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9258 1.1375 1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 0.3248 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 -2.2961 -2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 0.6825 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 -0.2445 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -1.7669 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5608 -1.1215 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 -1.9086 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 0.8102 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 -3.5524 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 -3.1751 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 2.0074 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 3.6603 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 2.7733 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 0.4154 2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0509 -0.0934 3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9974 1.1731 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 -1.9875 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 -1.4864 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 -0.2982 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 3.1669 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 2.9595 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 3.6545 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 3.2318 -2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 4.3653 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -2.5779 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 -3.1445 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2328 -2.1639 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -1.0942 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 -1.1545 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 0.7643 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 -2.1918 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 -1.4066 -2.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -3.1672 -2.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 0.9818 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 0.5230 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 1.7234 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 0.0587 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 52 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 M END > 5363523 > 0.6 > 1 5 2 3 4 > 20 1 -0.68 12 -0.28 13 0.14 15 -0.29 16 0.14 17 0.14 18 -0.29 19 -0.28 2 0.14 20 0.14 21 0.14 26 0.15 31 0.15 43 0.15 48 0.15 5 0.42 52 0.4 6 -0.29 7 0.14 9 -0.29 > 2.6 > 3 1 1 acceptor 1 1 donor 3 3 10 11 hydrophobe > 21 > 0 > 2 > 3 > 0 > 0 > 1 > 1 > 0051D74300000001 > 42.767 > 15.223 > 104564 63 18338240366751134512 10675989 125 16321167302432243876 10708813 3 18126561464569081715 10759866 29 17971192526624317754 11244481 83 17245024701490591563 121448 382 14652873558788282317 12539773 59 17559099098347877679 12553582 1 18263352754289837992 12596599 1 17131818855361417926 12633257 1 18059851822295674048 13140716 1 17979076312209335971 13402501 40 18051961528969824256 13544592 271 17404840580403412754 14251740 79 14869054028951691364 14386348 128 18343297080951764138 18219364 16 18128808651493302795 19930381 70 17191486924950066325 20905425 154 18336260128918715590 21421861 104 17323839963224835867 23419403 2 17895740899020690415 238 59 17837731644221904012 2748010 2 18338801087711449143 2803657 2 16679206323921969856 35225 105 17273144724245360009 3797600 57 16808168919154762574 44154327 71 18409169947584321486 539174 4 18201446908245999843 > 426.3 5.2 4.16 1.93 0.2 0.99 -0.03 -1.52 -2.36 -0.75 1.68 0.38 0.11 0.52 > 832.477 > 256.8 > 2 5 10 $$$$