13331 -OEChem-05132410173D 57 59 0 1 0 0 0 0 0999 V2000 1.3907 -0.2851 2.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0361 0.5289 -0.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 -0.0460 0.4643 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5551 0.5322 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 0.0814 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1855 -0.0116 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 0.2843 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4951 0.6163 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 0.9215 -2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6798 0.4334 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 0.2469 1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -1.4544 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 0.8050 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 0.5217 1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 2.0142 2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 -1.8915 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 0.4817 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5227 -2.2697 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 1.7088 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 2.2980 3.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 -3.2692 -1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 1.1281 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6155 -3.6474 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 2.3551 -2.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 -4.1471 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 2.0646 -1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 -1.1328 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 0.2410 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 1.6251 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 0.2422 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 -1.1042 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 0.7508 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1645 -0.7905 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3405 0.1654 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5007 1.6874 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 2.0140 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 0.6872 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8472 -0.6277 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5678 0.9779 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 1.3176 2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 -0.2179 2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 -0.2117 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 2.4345 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 2.5305 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8309 -1.2468 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.2415 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 -1.9556 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6688 1.9726 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 1.9370 3.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 3.3744 3.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 1.8072 4.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 -3.6589 -2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3686 0.9026 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2563 -4.3320 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 3.0830 -2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 -5.2198 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8373 2.5676 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 2 0 0 0 0 21 52 1 0 0 0 0 22 26 2 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > 13331 > 0.8 > 1 25 45 33 10 30 20 59 42 23 13 46 62 28 55 38 60 36 32 24 40 57 56 49 19 29 35 64 11 44 6 47 48 3 52 31 4 9 53 21 65 17 51 61 58 16 34 22 26 27 39 66 41 63 50 2 18 37 15 43 54 8 14 7 12 5 > 30 1 -0.57 12 -0.14 13 -0.14 14 0.45 15 0.06 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 0.27 45 0.15 46 0.15 47 0.15 48 0.15 5 0.35 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.27 7 0.27 > 8.2 > 6 1 1 acceptor 1 2 cation 1 20 hydrophobe 6 12 16 18 21 23 25 rings 6 13 17 19 22 24 26 rings 6 2 6 7 8 9 10 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0000341300000001 > 93.3553 > 30.446 > 10165383 225 18050879841904746051 10764073 3 16748965444652504105 10871710 139 16095482180509792180 11421498 54 18271815583667581857 11582403 64 17604434135988023640 11725454 13 17458913741807724732 12160290 23 17687727746877851171 12293681 160 17916885594059676888 13009979 54 17556023480699144103 13149001 5 17700706326355274456 133893 2 18194136126320296859 13533116 47 18272081657798559959 13583140 156 18060431205511375489 13681431 1 18121218675640250262 13761468 95 16237095812176791100 13911987 19 18192734416425072652 14863182 85 17987502745913004362 15849732 13 18187069656184558162 17818456 19 17268354921162250985 17980427 26 17629449077887460092 1813 80 17695642757139395359 18681886 176 18115583888922454164 20600515 1 17119719584501321478 20691752 17 18060147560890962856 21452121 99 18053663865454613738 21756936 100 16445890901997216676 22907989 373 17688608468333567526 23419403 2 17115455755976693738 23559900 14 18042958784276677455 238 59 18271810150523175507 25222932 49 16768966936379232135 25223398 141 18193833979840200127 266924 1 17843143414668162992 298252 57 18041850639564351624 3060560 45 18333449837580746974 34797466 226 17968089791115826949 3633792 109 18342189834657931900 376196 1 17604720004569189332 44802255 64 17608685965402727766 46194498 28 18187644640351740479 5081480 168 17901400991379937421 5104073 3 15502646046165067637 550186 7 16808731894703602454 5895379 119 17753026329407487525 6669772 16 17773860077825320896 81228 2 17330828531332643715 > 524.22 8.34 3.7 2.72 13.51 4.97 1.69 -5.06 -5.26 -3.94 -0.21 -0.94 -2.09 -0.14 > 1111.276 > 291.9 > 2 5 10 $$$$