70501849 -OEChem-04232419093D 52 53 0 0 0 0 0 0 0999 V2000 5.5915 -0.2592 0.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 1.1112 -0.3438 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9796 0.5295 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -0.3218 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0923 1.3765 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5957 -0.9538 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 1.1650 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 -1.1707 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4550 0.7239 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 -0.5401 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3508 0.3524 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 -0.2062 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 -1.0739 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8178 0.5706 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -0.4065 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 -1.2743 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9661 -0.9405 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 -1.1517 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 0.0446 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5261 0.7848 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9302 0.2880 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9782 1.3521 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8043 0.8761 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4269 -0.6489 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 2.4398 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 1.1224 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8221 -1.3455 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 -1.5455 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 1.7474 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3853 1.5701 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9245 -0.9265 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8707 -2.2343 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6385 1.7772 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7266 0.1409 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0921 0.9580 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2105 -0.6973 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 0.2116 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3231 -1.3384 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0133 1.6193 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4456 0.3004 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1220 -0.0452 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -0.1400 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 -1.6886 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5684 -1.3799 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 -2.0160 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 1.6607 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 1.0565 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9860 -0.0297 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1431 -0.6066 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9646 1.6562 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8056 2.2397 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9771 0.9682 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 19 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 13 16 2 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > 70501849 > 1 > 1 62 20 56 53 31 25 17 63 33 64 30 24 26 29 6 40 61 45 14 39 44 60 22 21 8 55 59 9 37 57 13 49 15 36 41 35 34 46 18 58 10 43 54 52 12 38 4 47 32 5 42 3 28 50 7 27 16 51 48 2 19 11 23 > 16 1 -0.43 10 -0.14 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.2 19 0.66 2 -0.57 20 0.28 37 0.15 38 0.15 4 0.14 42 0.15 43 0.15 > 9.2 > 5 1 14 hydrophobe 1 2 acceptor 1 22 hydrophobe 6 10 12 13 15 16 17 rings 6 3 4 5 6 7 8 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0433C5D900000001 > 33.1782 > 25.372 > 10 15 18186801374408448827 10165383 225 17989487416209123511 106641 1 15791734118072629644 10883706 142 18260828198789487794 11638347 137 15936405624904498032 11724838 91 18333731334026999695 12236239 1 18341889706653929002 13073987 5 17749948843858274235 13288520 33 10519985976038584095 13540713 5 15911665423284082786 13964095 4 13039187000756566417 14123256 10 18131351903524115969 14251764 18 17385439934708503700 14251764 46 18060701688685632007 14849402 71 17531537602157996844 15048467 5 18413106160514751726 15183329 4 13110966418231315526 155225 1 18130788962123965984 15690457 1 11674877805804347696 15706992 2 18261966214725427068 15716309 27 11818996283903916186 17834072 8 12895069613631055125 18006028 8 11458423535807754862 18335252 98 18335144194011467139 20281389 69 18260543421120251796 20735858 18 15647052659801491842 21033648 29 18269823372341645696 21095123 145 17203326750406768487 21150785 3 14548737305150749329 21304303 172 10591771986853414899 22224240 67 16153708726140406304 23576562 1 16987418992537610053 246663 6 10953458522536271617 2838139 119 18410002256897385292 28498 318 10879995752643502664 29717793 49 11959726079914931411 335352 9 16702300165461712361 34797466 226 18412832364997511158 3545911 37 18407758122987821502 4073 2 17967818262614097522 4325135 7 18334013891335572549 4340502 62 18113338587447074211 5104073 3 17532087181904131185 5758199 1 17748543745444726594 59682541 35 17385728014627939385 59755656 215 11527952244749415525 59755656 520 17821721771938840562 9953998 17 17676206900685025155 > 441.01 24.6 1.35 1 13.37 0.03 -0.05 12.1 4.67 0.32 -0.21 -0.42 -0.12 0.1 > 891.222 > 256.5 > 2 5 10 $$$$