54715997 -OEChem-05072408483D 42 44 0 0 0 0 0 0 0999 V2000 0.5547 -3.9788 0.0760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8886 2.8796 0.0937 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 -2.2260 0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 1.8190 0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7879 -0.1880 -0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0513 -2.3597 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 -1.6019 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 -2.2422 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -0.1596 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 0.5860 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 -3.2917 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0385 -3.1220 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.5550 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -1.5000 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 0.5855 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 0.4016 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 1.4269 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 0.8968 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 0.9793 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 1.1203 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5343 2.1456 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4145 1.9923 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 1.6019 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 1.6844 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3763 1.9957 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 -1.7010 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 -2.9013 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 -3.3922 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 -4.3152 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0676 -3.4012 -1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 -2.5020 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -4.0603 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 -0.2609 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 1.5500 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 0.5971 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 0.7445 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7746 0.9934 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 2.8199 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 -1.6364 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2928 1.8444 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1934 1.9912 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3134 2.5447 0.0369 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 > 54715997 > 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 -0.18 20 -0.15 21 -0.15 22 0.18 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 > 0342E65D00000001 > 103.7683 > 30.447 > 10165383 225 18411145722645520032 10411042 1 17257373471486763802 10493431 412 18410577292577358677 10670039 82 18190470552933982636 1100329 8 18266455413169614522 11115154 58 17626926919327463423 11135609 187 18337936936482349589 12107183 9 18262785286816656152 12236239 1 17388241606490260400 12390115 104 18341625857516041616 12403259 118 17967539016145047132 12403814 3 17676200299373344029 12553582 1 17905044003899456026 12730499 353 18338244743681628825 12788726 201 17903084669861978532 13140716 1 18409726227686089058 13540713 4 18341629121865721110 13540713 5 18337654382994203954 13955234 65 18120939395713542771 13965767 371 18114730569621239620 14028597 1 17459738401968846275 14142880 1 18335694005253468743 14178342 30 18336259158472332770 14790565 3 18191598646846809804 15230672 131 18335990797038774310 15342168 16 18338235964605107933 16087824 20 18340485690973456367 16752209 62 18194672890243190666 16945 1 18050283966632300010 17980427 23 17458911560455202796 1813 80 10953744348188512704 19784866 34 18341327820913543296 204376 136 18410573968140614457 20739085 24 18047490927740427305 21033648 29 18341888619199613440 21236236 1 18267865158753035628 22149856 69 18190485787536981161 22182313 1 18199488682263631518 23227448 37 18337676428660232637 2334 1 18410854403925565702 23557571 272 18057338390676386588 23558518 356 17827641666416167416 23559900 14 17824556174753100023 25147074 1 18337092532473146242 2748010 2 18411427210770870214 283562 15 18194672902838377411 3178227 256 18048889493598220491 335352 9 18339080376977288366 350125 39 18266745877385839865 469060 322 18046361978675447371 474 4 18270677546161620033 495365 180 18267297642885576857 5048184 11 18410293614055428964 5104073 3 18189623752723600825 5252454 2 18410854356506624888 53917941 68 18341602754913304333 56616090 163 18411144619218207028 633830 44 17915467086568105677 7399639 24 17970345919819216237 7808743 9 18335424620778962340 8272917 22 17910114612735545429 9862522 239 18261105288087728437 9999458 23 18117563920311580167 > 501.51 10.47 4.4 1.17 2.22 4.27 0.06 -12.64 -0.62 -2.85 0.25 0.13 -0.11 0.03 > 1074.611 > 279.6 > 2 5 10 $$$$