43048833 -OEChem-04232414503D 61 63 0 1 0 0 0 0 0999 V2000 6.8027 -2.1039 1.7344 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 0.7001 0.8455 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3466 -0.7340 0.8627 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 1.7540 -0.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4410 -1.0258 -0.4348 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 0.7162 0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.0473 0.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8871 0.0227 0.6849 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -0.7332 -0.9613 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7671 -2.1416 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 -0.5460 -1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 -2.5888 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2368 -2.4057 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 0.2911 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 1.7083 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 0.3510 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3987 1.3063 1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 -0.0205 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5218 -0.2941 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6633 1.1221 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 0.6957 1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4953 1.1101 -1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2970 1.9748 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8498 0.9075 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1275 -0.0949 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 -1.0341 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3864 0.7537 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2936 -1.1248 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5988 0.6628 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5526 -0.2762 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -0.5706 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 -2.2069 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 -2.8459 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 0.4815 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 -1.1628 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 -3.6407 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7386 -2.0099 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 -3.0552 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9810 -2.6899 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6897 1.8443 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 2.6639 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 1.2173 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -0.4945 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 2.1231 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 0.4170 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 -0.9635 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 -0.1971 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6936 1.5853 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 1.3682 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 -0.3267 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4910 0.6879 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0233 0.5092 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6253 2.1255 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3193 1.6538 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3444 3.0239 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7167 1.9276 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -0.6210 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 1.5075 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0475 -1.8511 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8019 1.3228 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4966 -0.3467 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 14 2 0 0 0 0 3 19 2 0 0 0 0 4 24 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 57 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 43048833 > 1.4 > 1 118 74 76 81 120 58 45 41 107 65 84 122 73 39 55 109 68 43 124 86 38 82 105 93 106 31 15 13 28 121 103 77 51 104 61 99 110 64 102 123 125 50 10 52 46 116 90 94 98 117 62 33 34 83 36 92 40 113 23 100 108 57 85 72 80 20 9 88 101 63 47 48 12 53 32 54 24 56 17 29 37 35 67 8 91 95 44 75 71 78 49 97 119 42 7 111 16 11 6 30 26 59 2 114 27 5 19 79 115 70 22 87 89 66 112 14 96 21 60 25 3 4 69 18 > 31 1 -0.18 11 0.3 13 0.3 14 0.57 15 0.3 16 0.3 17 0.27 18 0.27 19 0.57 2 -0.57 20 0.06 21 0.33 24 0.57 25 0.12 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.57 5 -0.66 57 0.37 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 7 -0.81 8 -0.55 9 0.06 > 10.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 1 8 donor 3 20 22 23 hydrophobe 6 25 26 27 28 29 30 rings 6 5 9 10 11 12 13 rings 6 6 7 15 16 17 18 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0290DF8100000001 > 74.2928 > 45.671 > 10299344 5 18260548926751282574 10369192 42 14851602172552299379 10591671 39 11963390721788974538 10674148 151 18411134740840782642 11103572 155 17821728312688950707 11135926 11 18409439268041383743 11273773 118 17894906283991106133 11315181 36 17561085830149645177 11408170 108 15626235597420502277 11524674 6 17203608211422560959 11719270 70 17917712392560122854 12082328 90 17095523998224927427 12643181 29 18343298184373613934 13422730 43 8862938360021269989 13673619 4 17632578258332064976 13885169 127 18202565055478669945 13914758 101 15482677870625339707 14251752 14 18412823586432731673 14294032 229 18197506121007581553 14400156 96 13757489181861752594 14856354 85 17895194450468847767 15183329 4 18335423470017429194 15230672 131 18408035212998939939 15301273 46 16343701024084826490 15352257 5 18335419075918141434 15510794 2 16988846043652179532 18335252 98 11891334231816630729 19304144 158 7781253122972654619 21150785 3 17022902372128601334 21365058 27 16587742036585433651 21792934 111 15985102998750689328 21792961 116 18130788915374944476 22224240 67 13686296877045541076 23522609 53 18192460544463959672 23559900 14 18269265940477194313 249057 3 18408040727562478420 25019877 29 12324241646569999233 3004659 81 18412261761966379440 335352 9 18342453743133628837 3383291 50 17060336331664324535 34797466 226 16298386860286257046 4098825 35 17749666307433862684 4107672 100 18186796964110383069 4258327 124 8574131904570209562 439807 62 18410855435255559610 444769 64 17917991685893451847 504579 68 18334299764801795636 5265222 85 18187646971870290899 5381727 24 17132115763384854479 5470011 282 18409173229888726428 5758199 1 14129055898493136581 58902169 19 17821732762822922238 59682541 35 9079110055951199758 59682541 52 17313104134517522290 59755656 215 18060701671431936230 6126387 218 15985104093898569593 6371380 46 18131062753715180003 6394761 36 17988923366401163621 9689198 14 16153423922126346975 > 581.72 28.42 2.14 1.51 22.09 1.06 0.03 3.2 7.04 -2.13 -0.5 1.09 -0.22 -1.19 > 1199.315 > 332.6 > 2 5 10 $$$$