10517 -OEChem-05122414413D 57 58 0 1 0 0 0 0 0999 V2000 -1.2505 -1.8431 0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -3.8768 -0.8398 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 0.1862 -0.8795 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 0.2905 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 0.9551 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 -1.1487 -0.7866 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0301 0.3105 -1.9733 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2876 1.2090 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8359 0.0498 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 -1.1708 -2.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6639 1.1620 -3.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 0.7824 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 1.0382 1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 2.3741 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -1.1331 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 -0.3535 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 1.5049 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1978 -0.5085 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 1.6029 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 0.8229 3.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 3.1948 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 -1.3484 2.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 -3.1066 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 2.8090 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 -0.3703 3.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9105 -3.4326 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 1.0319 -2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9721 1.9853 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 -1.7535 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -0.6801 -2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 -2.1850 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 -0.7976 -2.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 1.2113 -3.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 2.2033 -2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5795 0.7381 -3.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0519 -0.1230 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 1.9896 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 2.7652 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5202 -1.9319 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 -0.5376 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 -0.6801 -2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 0.7038 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 2.1066 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 2.1224 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 1.3611 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 -0.7949 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 -1.4435 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 0.0889 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 1.3077 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 1.5879 3.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 4.1329 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 -2.2738 2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 3.4486 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 -0.5363 4.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2194 -4.4542 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7311 -3.3667 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7076 -2.7480 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 23 1 0 0 0 0 2 23 2 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 14 21 2 0 0 0 0 14 38 1 0 0 0 0 15 22 2 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 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 18 48 1 0 0 0 0 19 24 2 0 0 0 0 19 49 1 0 0 0 0 20 25 2 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > 10517 > 1 > 3 7 15 9 11 12 13 16 17 19 6 4 5 14 10 18 8 1 2 > 32 1 -0.43 12 -0.15 13 -0.15 14 -0.15 15 -0.15 17 0.27 18 0.27 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.66 24 -0.15 25 -0.15 26 0.06 3 -0.81 36 0.15 37 0.15 38 0.15 39 0.15 4 0.29 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.28 7 0.27 8 -0.14 9 -0.14 > 9 > 5 1 16 hydrophobe 1 2 acceptor 1 3 cation 6 8 12 14 19 21 24 rings 6 9 13 15 20 22 25 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0000291500000003 > 128.4036 > 25.371 > 11421498 54 17534077534084183179 11578080 2 17488479635528377248 12035759 4 18040712618816558223 12160290 23 18271789247228296317 12714826 92 17630073621966555558 12716301 132 18202003222332582307 12788726 201 17830486072995308526 13009979 54 17897419861454834298 13149001 5 17489592229536696744 13681431 1 17334758173495491045 14022347 108 18196652015589422423 14142880 1 15003651655356135692 14817 1 8213590904581785788 15219462 58 17909788267929415546 16945 1 17904439143432958339 17980427 26 16588606243865670726 18981168 100 10738103721086387275 20600515 1 17835480025055320549 20691752 17 17916008062978516217 21756936 100 16954547989072229316 23419403 2 17059792116178529776 23526113 38 17417826018975282190 2748010 2 16199565000948862808 298252 57 18118152223688739860 3052486 1 18410858793829963495 3380486 77 17977344457068176471 35225 105 18272649048046669211 376196 1 16338865337154055465 497634 4 17541605778751793608 5845 1 11566507160910768469 68419 9 18187918512671808176 81228 2 18057583538550597573 9981440 41 15551021365639171722 9999458 23 17695319513620957433 > 518.35 5.55 3.61 3.02 1.28 2.69 -0.76 -1.82 0.35 -4.31 0.32 2.77 -0.3 -1.46 > 1089.411 > 291.7 > 2 5 10 $$$$