54679809 -OEChem-05032418363D 42 44 0 0 0 0 0 0 0999 V2000 0.4852 -3.9780 0.0736 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5372 2.7678 0.0887 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 -2.2583 0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 1.8210 0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -0.1683 -0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -2.3217 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7842 -1.5826 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 -2.2399 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 -0.1754 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 0.5887 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 -3.2513 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -3.0832 -1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 0.5922 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 -1.5155 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 0.5515 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 0.4507 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 1.4682 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 0.8546 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 0.9362 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0963 1.1854 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 2.2029 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 2.0614 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8115 1.5425 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 1.6241 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3915 1.9271 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 -1.6507 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -2.8675 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 -3.3366 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 -4.2796 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 -3.3475 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 -2.4681 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -4.0294 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 -0.2150 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6604 1.5822 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 0.5617 -2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 0.7076 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7816 1.0783 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 2.8835 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 -1.6798 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3048 1.7786 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 1.9238 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3363 2.4627 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 22 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 54679809 > 0.6 > 1 > 33 1 -0.14 10 0.62 13 0.12 14 0.08 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 -0.15 25 -0.15 3 -0.53 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.29 6 0.14 7 -0.03 8 0.14 9 -0.01 > 3 > 6 1 3 donor 1 4 acceptor 3 6 11 12 hydrophobe 6 13 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings 6 5 7 8 9 10 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0342590100000001 > 103.0921 > 30.447 > 10165383 225 18411428297128557776 10411042 1 17329431061203350698 10493431 412 18410577292545690673 10498660 4 18343303690975400840 10670039 82 18190470548628439844 1100329 8 18266455413164339770 11115154 58 17626645444329647271 11135609 187 18338217311942177197 12107183 9 18262785282526970106 12236239 1 17388242701706894888 12390115 104 18341625853226355576 12403814 3 17676481770065649885 12553582 1 17977102693106558658 12788726 201 17903366144838702182 13140716 1 18409726223396396506 13540713 4 18341628022369898070 13540713 5 18337372903722532498 13965767 371 18114730569637057380 14142880 1 18335694000926846471 14178342 30 18336259154172090714 14790565 3 18268718220557386801 15230672 131 18335990792743832982 16087824 20 18340485686678450103 16752209 62 18194672885942948610 1813 80 10881687858025745104 19784866 34 18341327816644949752 204376 136 18410292493142817777 20739085 24 17334502600997693842 21033648 29 18342171189387703344 21236236 1 18339922748496009252 21279426 13 18272101483161844270 22149856 69 18190767262503096865 22182313 1 18199487578457049430 23227448 37 18337676424375821332 2334 1 18410854399614767654 23557571 272 18057338386376144540 23558518 356 17899980735494096528 23559900 14 17824835442100796227 25147074 1 18337092532473146250 2748010 2 18411427206465346926 283562 15 18194954373530663787 3178227 256 18049453538757772275 335352 9 18339080377003668622 350125 39 18267027348057053209 469060 322 18118418464643448419 495365 180 18267296539052614505 5048184 11 18410293609765729924 5104073 3 18189624847903338049 5252454 2 18411419505478007560 53917941 68 18341320176098356605 56616090 163 18411426094221265460 59755656 520 17845674598020287611 633830 44 17915467082267876605 7808743 9 18335424616510368820 7970288 3 9079113358444596056 9862522 239 18333726931590692445 9999458 23 18117563915990245591 > 492.36 9.93 4.26 1.17 5.77 3.72 0.06 -10.34 -0.59 -3.8 0.28 0.11 -0.12 -0.01 > 1066.627 > 271.7 > 2 5 10 $$$$