55877393 -OEChem-04232407443D 52 54 0 0 0 0 0 0 0999 V2000 1.0983 0.1894 1.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9848 -2.3195 -0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9971 1.3081 -0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 2.1053 0.7868 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 0.0280 0.8796 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6925 -1.8383 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -1.1570 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 -2.5549 -1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8945 -0.8782 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8964 -0.1246 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8359 -1.5525 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 0.1169 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 2.9062 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 0.5121 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -0.9157 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 2.7677 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 0.7817 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 2.0012 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 1.8745 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 3.4078 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 2.5144 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 3.2810 -1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 1.0725 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7442 -0.8704 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 -2.1012 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -3.0988 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 -3.9868 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8294 -3.4688 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9621 -2.6146 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4069 -3.1219 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6676 -3.2582 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 -1.8494 -2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0545 -0.3756 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8090 -1.4278 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7523 -0.1057 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 0.1946 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 -2.3543 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 3.9512 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 2.6260 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 1.2884 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -1.2357 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 2.5714 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 1.5388 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 4.0076 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 2.4243 -2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 3.7784 -2.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7025 -0.3403 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 -1.1579 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 -0.1809 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 -3.1779 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1767 -4.8913 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6869 -3.7815 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 23 2 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 42 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 15 2 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 16 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 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 55877393 > 1.2 > 1 53 62 29 39 45 11 10 65 12 17 60 2 37 63 32 34 59 23 40 4 57 47 35 42 41 46 54 31 51 28 36 21 52 25 49 24 50 26 27 5 16 15 9 20 43 44 55 38 64 19 18 67 14 8 61 48 66 7 33 58 56 6 22 30 13 3 > 39 1 -0.57 10 -0.15 11 -0.15 12 0.09 13 0.44 14 -0.15 15 -0.15 16 -0.14 17 0.54 18 -0.15 19 0.09 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 0.48 25 -0.04 26 -0.15 27 -0.15 28 -0.01 3 -0.57 36 0.15 37 0.15 4 -0.73 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 49 0.37 5 -0.73 50 0.15 51 0.15 52 0.15 6 0.14 7 -0.14 > 9 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 6 8 9 hydrophobe 5 2 25 26 27 28 rings 6 16 18 19 20 21 22 rings 6 7 10 11 12 14 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 03549F1100000001 > 60.2206 > 45.671 > 10042902 136 18409730702988808941 10622 236 17605818249571899946 10928967 22 18334008393814552699 10940486 97 18260832553660414949 11069576 57 17617088557673688253 11135609 201 8646496237036203269 11315621 246 18263649476590438244 11393246 34 18343864416125167815 11455722 242 18334569149857603186 11477941 20 17167866344178534780 117089 54 18341056314577513167 11756154 5 18272644624304128894 12643181 29 18339075995403511041 1361 4 18269841926600903246 1361 87 18341324505219721196 13690498 29 18186519895638268509 13757389 114 18115584821769459117 14114206 34 17167849864705484961 14117953 113 18410847764618101239 14251757 5 18187370930217224818 14251764 30 18343586256651862110 15119646 57 13118550806986258311 15461852 350 18187936011639917246 15510800 12 18202844348896642823 15705408 1 17677060139110368756 16120349 21 18412550921135299195 17138139 8 18186515497612772762 20775438 99 17828763177050699314 20775530 9 18260263079619171569 21196832 93 18411983568460876934 21307412 95 18410001118968155989 21401589 2 10231764409481871189 23379529 103 18412547613050378600 23569914 2 13698137689922716102 2838139 119 11241973711044356184 437795 70 18409168830798496474 44062 13 18408595955786966217 4435113 14 17630619916227259550 484985 159 18271249296798852617 6201460 15 17554035929012902479 7970288 3 18342741788772148062 8863177 126 18343299297007163472 999808 66 17703512091330021934 > 548.66 18.43 5.13 1.63 18.27 0.85 0.13 22.12 5 -8.12 2.08 0.76 -0.35 1.39 > 1173.071 > 304.8 > 2 5 10 $$$$