44216236 -OEChem-04252407073D 69 71 0 0 0 0 0 0 0999 V2000 0.8742 -1.9061 1.7991 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1658 1.8934 -2.5462 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1668 -0.2544 -2.8850 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6726 0.6395 -1.6056 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8337 -2.0594 2.9601 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9416 -2.2952 2.4821 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4359 -3.1883 1.2021 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 2.0778 2.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 -1.3280 2.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6697 0.6554 -2.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 1.5345 -0.1468 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 0.0365 -0.0837 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 1.6869 0.2243 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 2.4879 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7095 1.3752 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 2.0163 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 3.8018 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 2.8697 2.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 0.2031 1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 1.5355 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 1.1000 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 -0.8084 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4453 0.5240 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 -0.1988 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 -0.6480 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 1.4479 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 0.4152 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 -0.5558 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 1.9968 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -1.1977 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3443 0.6946 -1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 -2.0620 1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6308 0.6836 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1872 -0.9937 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5224 0.0643 2.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9814 -0.5665 -2.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 -2.0195 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 -1.3241 -2.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 -2.9677 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1995 -2.2724 -2.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -3.0942 -1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 4.3197 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 3.7293 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 4.4841 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 2.0645 3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1346 3.1447 2.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 3.7309 2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 0.0636 2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 2.4389 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1980 -1.4369 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 0.6033 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 1.3234 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 2.3555 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -1.5787 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 3.0285 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4567 1.7644 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6588 0.5644 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 -1.9674 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2629 -1.1476 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5186 0.1927 2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 0.5246 2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 -0.4281 -2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3994 -1.3253 -3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -0.7066 -2.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 -3.6178 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 -2.3733 -3.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 -3.8329 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7258 -1.6866 3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5348 0.8836 -3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 32 1 0 0 0 0 7 32 1 0 0 0 0 8 16 2 0 0 0 0 9 35 1 0 0 0 0 9 68 1 0 0 0 0 10 36 1 0 0 0 0 10 69 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 27 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 29 2 0 0 0 0 22 25 2 0 0 0 0 22 32 1 0 0 0 0 23 25 1 0 0 0 0 23 31 1 0 0 0 0 24 28 2 0 0 0 0 24 30 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 37 1 0 0 0 0 30 38 2 0 0 0 0 33 35 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 36 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 39 2 0 0 0 0 38 40 1 0 0 0 0 38 64 1 0 0 0 0 39 41 1 0 0 0 0 39 65 1 0 0 0 0 40 41 2 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 M END > 44216236 > 1.2 > 1 77 55 93 70 5 43 89 92 47 94 19 68 21 65 81 48 80 45 67 82 73 24 63 50 72 35 69 49 36 83 38 40 54 90 66 74 14 71 79 57 25 37 78 61 76 58 64 84 75 52 22 6 20 42 15 62 53 51 31 27 41 87 91 59 10 16 28 12 29 7 39 11 46 95 60 34 23 18 9 17 30 88 85 33 4 32 86 56 2 8 26 44 13 3 > 48 1 -0.18 10 -0.68 11 -0.48 12 -0.84 13 -0.62 14 0.2 15 -0.14 16 0.57 19 -0.15 2 -0.34 20 -0.15 21 0.12 22 -0.14 23 -0.14 25 -0.15 26 0.3 27 0.41 28 -0.15 29 0.16 3 -0.34 31 1.16 32 1.16 33 0.37 34 0.37 35 0.28 36 0.28 37 0.18 38 -0.15 39 -0.15 4 -0.34 40 -0.15 41 -0.15 48 0.15 49 0.15 5 -0.34 50 0.15 54 0.15 55 0.15 6 -0.34 64 0.15 65 0.15 66 0.15 67 0.15 68 0.4 69 0.4 7 -0.34 8 -0.57 9 -0.68 > 12 > 10 1 10 acceptor 1 10 donor 1 8 acceptor 1 9 acceptor 1 9 donor 3 12 13 27 cation 3 14 17 18 hydrophobe 6 13 21 24 27 28 29 rings 6 15 19 20 22 23 25 rings 6 30 37 38 39 40 41 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A2AFAC00000001 > 151.3994 > 50.746 > 10032420 55 18267565937030168789 10290309 65 18188498982272571563 10930396 42 17983258704661114000 11007060 377 17561081423703142220 11488393 25 17057265258513023214 11513181 2 17630615509184430614 11578080 2 17313386661028309407 12106331 60 18342749498301702672 12156800 1 15974059689114541995 12422481 6 17987259852716944594 131258 38 17252306908635870970 14114207 22 16662030440784476747 15183329 4 12251898209684675264 15324884 4 18121764287423017577 16067689 68 16878764103062067256 17980427 23 15068918463485158911 19958102 18 17561369470032934422 20028762 73 17418088802475854590 20587220 17 12758799398740375559 21987440 362 15578909147080953383 23559900 14 18261384602617528185 23569943 247 16843338787608808470 3383291 50 18201995551442318550 392239 28 17489866063930112272 463206 1 17916854829562090861 469060 322 17346597469595225073 508706 21 18341063912611393140 57527295 17 18055890162507318093 57527358 35 17023755657238843421 57527452 28 17203322339163742933 6009941 240 17749100097948676898 > 769.44 14.96 3.62 2.87 16.69 0.48 0.52 -0.39 -2.31 -2.41 0.46 -1.77 -1.16 1.82 > 1642.57 > 432.3 > 2 5 10 $$$$