57345719 -OEChem-05082406563D 70 73 0 1 0 0 0 0 0999 V2000 1.7358 0.4483 0.9941 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3826 1.0311 0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 2.6525 -1.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -0.9549 0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -1.7165 1.3286 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.2805 2.1231 -0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9387 2.3228 1.8814 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 -1.9448 0.5352 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9603 -0.7149 0.6511 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0288 -1.7135 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0779 -0.8689 1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 -3.2053 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1861 -1.7384 0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3602 0.4225 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 1.2230 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2659 1.2308 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0882 -0.9774 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3480 -1.2560 2.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 -1.6739 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 -2.2505 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 2.0567 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 2.0700 -1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8828 -1.8988 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 2.8805 -1.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5445 2.8863 -2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 -2.2598 -1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1142 -2.3914 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 2.4071 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 -3.1133 -2.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8507 -3.2449 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 -3.6059 -2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 2.3762 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9457 2.0843 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 2.6412 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0272 2.0704 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7051 2.6023 2.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 -2.1288 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4761 -0.5781 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 -2.6661 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -1.2031 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 0.0995 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 -1.3065 2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 -4.0304 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -3.0399 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 -3.5627 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 -2.7850 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 -0.3003 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7669 -0.3445 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -0.2533 2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -1.2412 2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0124 -1.9304 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9959 -0.6975 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3650 -1.9217 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2124 -2.4012 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -2.7724 3.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -3.0032 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 -1.4655 3.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 2.0973 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 3.5685 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 3.5415 -3.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 1.7406 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 -1.8821 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 -2.1085 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7389 -3.3941 -3.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8112 -3.6258 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9296 -4.2699 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0914 1.8653 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6183 2.9016 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0252 1.8459 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 2.8077 3.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 3 28 2 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 6 61 1 0 0 0 0 7 35 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 58 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 29 1 0 0 0 0 26 62 1 0 0 0 0 27 30 2 0 0 0 0 27 63 1 0 0 0 0 28 32 1 0 0 0 0 29 31 2 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 34 36 2 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 57345719 > 1 > 1 18 44 13 39 57 49 55 54 30 25 33 15 56 27 17 16 24 43 10 29 51 50 35 8 34 14 41 31 48 23 12 9 52 11 4 21 46 45 5 3 32 42 7 28 26 36 47 53 40 2 38 37 19 6 22 20 > 45 1 -0.36 10 0.3 11 0.27 13 0.3 14 0.54 15 0.08 16 0.09 17 0.41 2 -0.57 20 0.27 21 0.12 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.54 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.09 33 -0.15 34 -0.15 35 0.16 36 0.16 4 -0.66 5 -0.81 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.37 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.62 70 0.15 9 0.28 > 9 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 donor 1 7 acceptor 3 13 18 19 hydrophobe 6 15 16 21 22 24 25 rings 6 23 26 27 29 30 31 rings 6 7 32 33 34 35 36 rings > 36 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 036B06B700000001 > 131.5254 > 50.747 > 10190206 1 17610367174448152620 10622 236 18337100280409343815 11513181 2 18340782493875732486 11578080 2 17774708848903719312 11607047 403 17551489464561751024 12107698 1 18336258033233580015 12156800 1 18127437642503761263 12422481 6 18337112237851107160 12788726 201 18055086607678541293 13140716 1 18261685804916469408 13540713 5 18336557104601514684 15297060 5 17845934006093250747 15361156 5 18262814994878725206 15444296 7 18410582764803270833 15968369 153 18337407026947204969 20737093 15 18051381035642530589 20764821 26 18187374220151240510 20775438 99 16255296226078571239 21033648 29 18272077293959002194 2132832 1 18337662122366405186 25147074 1 18335428984438997556 3380486 77 17243261028709703993 3388396 114 17977951511608952029 44880168 125 18122056495586232706 463206 1 18408605837979576925 469060 322 16805326591777051735 5080951 261 18124847145943402274 563151 248 18270688566968521651 6700243 42 17272317874495490655 7471813 234 18338506568818995974 > 703.33 11.94 5.22 2.3 7.84 0.3 -0.05 3.93 -1.14 -5.59 1.69 -1.33 -0.01 -5.1 > 1505.643 > 385.4 > 2 5 10 $$$$