70311838 -OEChem-05112420003D 48 50 0 1 0 0 0 0 0999 V2000 2.0861 2.2647 -0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 0.5725 -0.0969 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7025 -0.4568 -0.1225 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 -0.5554 0.7153 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 1.1653 0.8580 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8424 0.7589 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 0.3460 -1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8123 -0.0613 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 0.8342 2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 1.1822 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 1.7268 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 -0.0236 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3519 -0.8216 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 -1.2588 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 0.7562 -1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 1.3200 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7091 -1.2264 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 -1.6391 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1820 0.3761 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 -0.9132 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1295 -1.7554 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7527 0.3465 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0211 -0.7046 1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4729 -1.7814 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8671 -0.4516 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 2.2544 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -0.3468 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 0.9441 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 -0.5447 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 -0.2475 2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 1.2026 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 1.2897 3.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 2.7733 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 -1.9027 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7928 1.6929 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 2.0944 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7973 -2.3201 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4703 -0.8630 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 -2.5732 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0305 1.0231 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 -1.9787 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4896 -2.5830 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6754 1.4147 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3035 -1.0866 2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0229 -1.0216 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9855 0.3896 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0991 -2.6624 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8553 -0.1120 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 16 2 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 23 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 70311838 > 0.8 > 2 58 42 37 15 22 7 52 16 49 17 54 31 47 39 55 43 10 5 1 34 51 53 59 11 40 35 21 46 25 36 41 48 24 26 45 8 14 18 32 50 56 3 60 19 27 61 38 62 29 44 23 13 30 12 9 6 28 57 4 20 63 33 > 35 1 -0.57 10 0.57 11 -0.15 12 -0.02 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.73 20 0.16 21 -0.3 22 -0.3 24 -0.15 25 -0.15 27 0.37 3 0.33 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 5 0.44 6 0.17 7 0.2 8 -0.14 > 7 > 8 1 1 acceptor 1 2 donor 1 23 hydrophobe 1 3 cation 1 4 acceptor 5 3 21 22 24 25 rings 6 4 6 11 12 16 20 rings 6 8 13 14 15 18 19 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0430DF9E00000002 > 57.7699 > 40.596 > 10 15 15554444098355651646 106641 1 15626219134868812918 10670039 82 15357970136563512463 10835480 77 16588603010383363204 10883706 17 18189619513290848435 11524674 6 16559033809812531543 11646440 116 16415203385914457455 11719270 70 18411983551117841326 12516196 113 16630530621921630752 12838862 33 17417801825878210783 13177829 20 13110963132660481263 13668630 136 18202572760712939030 13685833 64 17704355476461356113 13914758 101 17458343013768815861 14251757 52 8646481913088408990 14251764 18 18334862714301542884 14347332 77 18409730634385721077 14849402 71 12966834771815057626 14933364 13 10015863180453366590 15183329 4 17095521781594450273 15188451 53 18409166589658140298 15198563 99 15213574551395458678 15690457 1 18342736321178768134 15728490 51 14548726331166709605 16992610 120 12103558745796723000 17093844 174 16630531709666565329 17857418 61 18411142437116312343 18335252 114 13117997812376696646 190975 80 16774071899334881623 21130935 74 17702954617217829598 21315764 119 17530686515627696567 21521239 73 17967533475737014258 21585482 111 9366804983010780551 22224240 67 15123508107855441372 22956985 138 17342398289298522206 23198884 109 17385444332691821933 23522609 53 18053419645088675521 23559900 14 18264488554481790177 23576562 1 13191207750213789943 24771293 8 7853585617531903923 2747138 104 16343710945316842466 3004659 81 18261390074716241873 3383291 50 17703793647901471519 3711267 37 9583233989708908582 4098825 35 18040431062879002125 439807 62 18410858776507708583 474113 269 16588573212095377618 5085150 59 18411698798564443698 5283156 175 18408044000807170485 5718773 13 18411700980359590814 59682541 35 17203603801150192482 59682541 52 15285352900003039848 59755656 215 16370722621379531539 6438161 24 18410007753895925731 9689198 14 9151166571931321254 > 493.68 24.97 1.78 1.3 0.73 0.03 -0.43 -13.48 1.34 0.67 -0.08 -1.65 0.23 -1.06 > 1057.071 > 272.5 > 2 5 10 $$$$