5311215 -OEChem-04262407033D 68 70 0 1 0 0 0 0 0999 V2000 -1.3798 0.1988 2.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.3661 -2.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 -0.4233 0.9758 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5705 -0.4323 -0.3452 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4507 -0.7643 2.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6152 -1.3148 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 0.1394 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 0.2937 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 0.5571 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 -0.3933 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 -2.1142 1.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1663 -0.8360 3.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3713 -1.0684 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 0.6763 -1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 2.3502 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 1.6338 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 1.2391 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 1.3455 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 1.6229 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6758 -0.1292 -2.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 3.7798 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 2.6051 1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 0.2142 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 -0.4492 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 -1.8624 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 -0.8634 -3.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6983 -2.4776 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -3.8938 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7168 0.6093 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 -1.4715 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3547 -2.3776 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2899 -1.1190 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4924 1.2349 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 -0.1233 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 -2.1550 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 -2.9429 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 -2.3286 2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.1085 3.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 -0.9757 4.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 -1.6486 3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3848 -1.4583 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 1.4324 2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 1.6281 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6110 2.2349 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 1.5565 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7504 0.9481 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6939 -0.5246 -2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 -0.5960 -3.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 4.3428 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 4.3546 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 3.7374 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.6786 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 3.1031 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 3.2571 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -0.4267 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1961 0.2540 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 -0.4878 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0940 0.1781 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 -1.8297 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -2.4927 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 -1.0069 -4.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 -0.8287 -3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 -1.7063 -2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 -1.8616 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5247 -2.4956 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8335 -4.3140 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1745 -3.9084 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1071 -4.5437 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 10 13 2 0 0 0 0 10 20 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 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > 5311215 > 0.8 > 1 37 7 2 24 39 26 8 13 4 16 38 25 23 30 29 21 9 27 15 41 5 32 19 17 28 6 35 40 33 11 10 31 18 3 34 36 14 12 20 22 > 20 1 -0.36 10 -0.28 13 -0.29 14 0.08 15 0.14 16 -0.14 17 -0.15 18 -0.15 2 -0.36 20 0.14 26 0.28 4 0.14 41 0.15 42 0.15 43 0.15 5 0.28 6 0.14 7 0.14 8 -0.14 9 0.08 > 7.8 > 10 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 3 15 19 23 hydrophobe 3 15 21 22 hydrophobe 3 24 25 27 hydrophobe 3 5 11 12 hydrophobe 6 1 3 4 5 8 9 rings 6 3 4 6 7 10 13 rings 6 8 9 14 16 17 18 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00510AEF00000001 > 91.1161 > 51.195 > 10369192 42 17028538657849391076 10906281 52 14635974667044509069 11135926 11 18265634241740795684 11991303 11 17831027823455400508 12390115 104 17095511887013407541 12422481 6 17129881421906371742 12596602 18 16559026082844767714 12633046 712 18115609122118925540 12760667 363 18337679594826290762 12839892 36 16415211056673118997 13140716 1 15265642113396204373 13533116 47 18202280355318805360 13544592 145 17895188947745082712 13583140 156 17840874297446380073 13782708 43 18114746061452446707 13947920 75 15357699665472719006 14178342 30 15625405457583446017 14739800 52 15337980040556126480 14787075 74 14978835583765521105 14790565 3 15864892280411188813 15324884 4 17605278578066564840 15475509 8 17095241389202803813 15510800 12 18261392218485639514 15629462 23 18197205958548706797 15685185 35 11387241140505314302 1601671 61 15792275069209011429 17349148 13 16916797343542384445 1813 80 18130238081909543148 18681886 176 14475849700357718976 21033648 29 17315053684329420797 21307412 95 17967819314459032818 21401589 2 11167645552860382678 23559900 14 17603867848934937748 23929065 36 14836129810682580987 32027 91 18409167723266185042 3380486 77 17274258482164060805 3729539 64 18042116570791174634 3882209 13 11812746724237297877 3886686 26 15407552497285493182 392239 28 14476964510220659051 437815 12 18334012766328311340 4403749 210 17474381852773774640 474113 269 17417520320383152607 5104073 3 15696874946572137355 563151 40 17389094543297143693 58260988 647 18409446985965420639 6823239 73 17095805533363179304 7970288 3 18341051809979713222 > 564.49 13.83 3.2 2.91 14.13 0.14 0.39 -13.73 -3.84 8.1 0.43 -4.55 -0.63 1.59 > 1169.549 > 323.7 > 2 5 10 $$$$