55929031 -OEChem-05102409073D 54 55 0 1 0 0 0 0 0999 V2000 5.7909 -2.2868 2.1219 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 1.8191 0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 1.6291 -0.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 -1.5108 0.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 1.4364 0.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 1.4118 -0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0337 0.0096 -1.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 -0.0683 0.7156 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 1.9883 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 0.3162 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 2.4702 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 0.7617 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 1.0075 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 1.1796 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6186 0.0670 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 0.9138 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1831 -0.6981 -0.1434 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6573 -0.7881 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8568 -2.0080 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6320 0.4514 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4721 -3.1865 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 -0.4594 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2587 -1.4638 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8767 0.1852 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4602 -1.8236 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0782 -0.1745 -1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8700 -1.1789 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 2.8416 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 1.2342 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 -0.5050 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 -0.0809 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0151 2.8276 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 3.3106 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 1.4956 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -0.0976 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 1.7619 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 0.0668 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1645 -0.8833 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 0.3059 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4932 -0.4759 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6066 0.5933 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5929 -2.2458 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9463 -1.8853 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 -0.5742 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3317 0.2790 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1820 1.3980 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7201 0.5692 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4072 -3.4244 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0305 -4.0784 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7093 -2.9809 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3293 0.9703 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0891 -2.6041 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3986 0.3264 -2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8055 -1.4589 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 44 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 55929031 > 1.2 > 2 102 25 15 93 100 26 52 41 32 34 96 71 92 68 90 24 82 38 99 28 81 39 74 48 98 73 22 80 45 29 86 89 42 50 31 84 60 54 16 78 87 37 83 19 44 1 101 30 62 94 36 23 103 8 76 3 43 56 18 47 65 95 97 59 4 72 33 61 91 9 20 46 35 10 40 77 27 63 17 55 12 49 67 85 70 64 66 75 79 7 11 14 69 51 58 57 6 21 13 5 53 88 > 30 1 -0.18 10 0.27 11 0.3 12 0.3 13 0.33 14 0.57 15 0.36 16 0.57 17 0.06 18 0.57 2 -0.57 22 0.12 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.57 41 0.37 44 0.37 5 -0.81 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.66 7 -0.73 8 -0.55 9 0.27 > 11.2 > 10 1 2 acceptor 1 20 hydrophobe 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 donor 6 22 23 24 25 26 27 rings 6 5 6 9 10 11 12 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 035568C700000002 > 60.9377 > 50.745 > 10 15 11600003262548458164 10280341 67 12030971096907776795 10299344 5 18334016077162533974 10554248 39 11963377553841745448 11524674 6 17346877862625338407 11646440 116 16702301239794217674 117089 54 17171535582728570243 12166972 35 18260551134391431724 125118 31 10087642615335130078 12592606 108 18342174497144906391 12778500 126 12319734757509576694 13248334 5 17978510063975440649 13627175 4 18271515455447841310 13668630 136 18334010588278790836 13673619 4 18273211993294082056 13685833 64 18273494576667266720 13690498 29 18113330895582530045 13782708 43 18411974767276256804 14123256 34 18202283593703047228 14178184 131 18059571468649345839 14251757 52 9943534007091013287 14344974 204 17986389104481518807 14420673 8 18341049714172309475 14428016 167 18271237348532560103 15183329 4 17749109963731058138 15348495 7 14835823111410218246 15352257 5 18334293167199759699 16994733 274 8862948260332058519 17134984 74 18113616777601725250 1818759 1 18273221885020100078 18335252 98 18342737451520005928 18643901 69 18261115158302240013 21150785 3 16443067200921568028 21267235 1 18343585144044498309 21298829 104 8862948294623724827 21521239 73 17530683195749559944 21585481 151 17917714621263248231 21781051 124 18201728374733197710 21792934 111 16415477125813603697 23522609 53 18118150012171843196 23576562 1 13912904088926270319 246663 6 18341897389384804351 312425 54 14907889492708530692 3178227 256 17418375809317752460 3383291 50 18131064943890661887 397638 26 16415480471962385631 4107672 100 17894905184426854445 439807 62 18333449824421661459 465052 167 18272932760237247037 5104073 3 16199010898743706373 54039377 194 18342461447703675286 5470011 282 17530686515258308230 5937810 71 13551459342821652927 59682541 52 15864350208683832474 636775 72 9367078753153597103 636775 8 18271814501868326726 9896288 288 17845662430810838121 999808 66 18273215296334286135 > 519.99 27.61 2.62 1.4 7.65 0.89 0.17 23.24 -2.84 2.41 0.68 -2.01 0.23 -1.42 > 1053.939 > 302.1 > 2 5 10 $$$$