60167849 -OEChem-04252403593D 53 56 0 0 0 0 0 0 0999 V2000 -0.6844 3.1280 -0.3596 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 1.0170 -0.4047 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 0.6863 0.7872 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5109 -0.4475 0.0365 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 0.0521 0.6975 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4105 -0.9524 0.9105 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 -1.8319 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2606 -2.1152 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 -1.0970 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -2.5370 2.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 -2.1912 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 -3.4330 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 0.2802 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 -1.3964 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7599 2.2935 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 2.8410 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9552 -3.7328 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 1.9701 -1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 2.8317 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 -2.7144 -2.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 1.9730 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 0.6103 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 2.5219 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 0.3539 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -0.1978 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4571 1.7138 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7342 4.2389 1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6475 -1.7822 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 -2.0828 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5935 -0.7642 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 -3.6275 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 -2.2706 2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 -2.2379 3.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 -3.2684 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 -1.8765 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 -1.6886 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 -4.2446 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9646 -0.6147 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 3.7813 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 2.3928 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9949 -4.7588 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 3.8503 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0494 -2.9477 -3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5877 2.2931 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 0.1668 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 3.5801 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -1.2471 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2809 2.1827 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6575 4.9352 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6554 4.4870 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8976 4.4062 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 -2.4114 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3617 -3.0384 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 42 1 0 0 0 0 2 13 1 0 0 0 0 2 15 2 0 0 0 0 3 13 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 31 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 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 14 20 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 60167849 > 0.8 > 1 11 2 63 85 31 57 81 33 49 15 18 84 20 62 64 41 74 89 59 51 30 79 90 5 46 43 32 19 38 69 40 48 42 34 37 73 53 50 95 88 27 76 87 17 24 56 10 55 92 91 68 26 44 93 72 77 12 80 54 75 7 71 86 22 52 35 36 94 96 58 67 21 6 25 9 70 78 39 66 4 16 3 14 83 13 8 65 61 45 60 47 28 23 29 82 > 38 1 -0.87 12 -0.15 13 0.62 14 -0.15 15 0.41 16 0.51 17 -0.15 18 -0.14 19 -0.14 2 -0.62 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 -0.02 25 -0.15 26 -0.15 27 0.14 28 -0.3 29 0.08 3 -0.62 37 0.15 38 0.15 4 0.59 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.42 52 0.15 53 0.15 6 -0.23 7 0.14 8 -0.14 > 6 > 8 1 1 donor 3 1 2 15 cation 3 2 3 13 cation 3 7 10 11 hydrophobe 5 4 5 6 28 29 rings 6 18 22 23 24 25 26 rings 6 2 3 13 15 19 21 rings 6 8 9 12 14 17 20 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039616A900000001 > 92.5993 > 40.733 > 10483366 6 18118657991165228957 10764073 3 17824289140501314403 11135609 149 17337556370933653319 11135926 11 17753901815704479060 11513181 2 18342469170572078918 11552529 35 18343292657251565164 11578080 2 16125014947895840905 11720765 8 17769351049786900701 12633257 1 18341619166099756932 12788726 201 18268450064717067217 13004483 165 17986949846493805495 131258 38 16742029025657295411 13947930 73 16807038608105154313 14114207 22 17244409799850088925 14659021 117 18337658793961845392 14844126 61 18342174466610416067 14866123 147 18264765455070345682 14918310 93 12989831929472223622 15250474 111 18410572907800455964 15361156 5 18336275553016785590 15420108 30 17836361554313826717 16994733 274 14978832045024063953 19315092 285 16842187885900457291 20775438 99 16683694513244697487 229767 44 18339928086739483547 23569914 152 17696996531802254063 23728640 28 18341622494846558787 25265897 201 17700438908506279103 3383291 50 18341054034556059435 4017518 198 18054224323936756943 445580 42 18186812378156846552 4616759 239 17987501642960277264 5309563 4 17547585128488194063 56638632 33 18343299284075848168 57527295 17 17407399600156157415 57527585 103 17749970936864992971 5924683 9 18272644653893951678 > 566.92 10.69 5.29 1.84 19.32 1.51 0.39 -5.43 1.48 -5.18 0.37 -1.8 -1.09 -2.54 > 1236.758 > 307.3 > 2 5 10 $$$$