69608220 -OEChem-04182418043D 38 41 0 0 0 0 0 0 0999 V2000 -5.4265 -0.3779 -2.9283 I 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 0.5869 0.9038 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1025 -1.4578 0.8858 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -0.9214 -0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0968 0.5319 1.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0591 1.8633 0.6874 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 -0.2424 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 -0.1853 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 -1.5131 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 0.4107 1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 0.0025 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8953 -1.1077 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6462 0.5674 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -2.6168 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 -2.3949 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 -0.5302 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 1.8092 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3419 -0.3862 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7711 1.9533 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2150 0.0240 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 0.8556 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2140 0.3812 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1171 1.3145 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0388 1.4332 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0614 -0.2136 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 1.3859 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1724 1.5908 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 1.0127 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3986 -3.6208 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 -3.2479 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 -1.6920 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2669 -1.5025 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2472 2.6717 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9302 -1.2409 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9147 2.9200 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2587 0.9678 -2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9446 1.6707 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9678 1.8575 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 27 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 20 1 0 0 0 0 4 31 1 0 0 0 0 5 20 2 0 0 0 0 5 24 1 0 0 0 0 6 23 1 0 0 0 0 6 24 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 69608220 > 0.8 > 1 48 62 69 37 42 57 65 29 8 21 47 61 11 63 28 45 56 70 72 3 60 51 49 19 40 26 39 33 38 46 24 58 31 18 5 30 54 67 15 44 66 4 50 9 34 59 55 27 7 35 53 32 68 16 6 23 36 14 22 17 41 64 13 52 20 10 71 25 43 12 2 > 36 1 -0.08 10 0.32 11 -0.15 12 0.1 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 0.41 21 -0.15 22 0.08 23 0.16 24 0.47 27 0.27 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.6 5 -0.62 6 -0.62 7 -0.15 8 0.01 9 0.23 > 4 > 10 1 1 hydrophobe 1 2 donor 1 4 donor 3 2 3 8 cation 3 4 5 20 cation 3 5 6 24 cation 5 2 3 7 8 9 rings 6 13 16 17 18 19 21 rings 6 5 6 20 22 23 24 rings 6 7 9 11 12 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0426231C00000001 > 69.5566 > 50.993 > 10 15 15791730802168025109 10378564 45 17918276454999419272 10554248 39 18262503819813435342 10591671 39 18337387253487609463 10670039 82 18272373040078315352 10753850 27 11024106547178577299 10835480 77 18130223891532944816 11724838 91 8430306919377359578 11796584 16 14764624218209335534 12390115 104 18410016563269833211 12596602 18 13912598338340800196 12616971 3 17313931009826317218 12670543 26 17846501426421999666 12954195 1 16630257900199104769 13668630 136 14405187274304168036 13782708 43 14476669858410508597 13885169 86 18041850617778551924 14211702 104 11743854581104172228 14790565 3 18410014329459486824 14840074 17 17967817153989990261 14848160 23 13110965318804070428 14848178 5 13038913248204894212 14931854 50 17846206727826943561 15183329 4 17131838642286208688 15188451 53 12031796829738250308 15326921 28 11099503311340459695 15475509 8 18272663315875486420 15510800 12 13254530790101209204 15575132 122 18114460076543868813 17349148 13 11671792606204311688 17492 89 9438589881148070504 17780758 139 12829211062404258837 17857418 61 9871749091683546456 190975 80 10881693419934462108 19377110 9 11097854068918511742 2026 5 14333129663345250477 21637258 2 12463571759835953370 22061861 79 14836403644300567560 22079108 93 15502376751129214728 2215653 11 17417817249163772966 22393880 68 16343693348772663983 2303208 19 15410606034428352879 23081809 10 18340758282627846643 23559900 14 17131542942404259706 25122255 55 13973683983196280517 2838139 119 18409161095630434917 312425 54 12901815087039199733 314194 84 10303812107245184092 3472631 163 18261115227095453124 3663271 9 12685089285136791404 38570 142 18202290169477377611 397830 11 15647059269713962265 4058900 60 18336271124346464227 4258327 124 17749664190870055007 4340502 62 15068341203133250024 445580 182 12685083745224714943 50009960 94 12173969133624686556 504579 68 17845637197867301357 531348 171 16773799173770990767 5364581 5 15068919606315776949 5718773 13 10735580402784752557 59682541 52 17060340686897922884 59755656 215 17560804290474137780 6328613 192 18410860983788985584 6608658 132 18059566959049371569 8988823 20 11959722773212314586 9689198 14 16515412867702299406 > 480.94 18.75 2.09 1.84 4.72 0.59 1.23 -10.49 8.64 -0.28 -0.15 -1.66 -0.28 -2.08 > 1042.213 > 267.7 > 2 5 10 $$$$