70990768 -OEChem-03282417043D 34 35 0 0 0 0 0 0 0999 V2000 0.8837 1.8718 0.0948 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 0.1514 -0.8519 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 0.3989 0.5396 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0019 -0.2729 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 0.3620 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 -1.1777 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -0.4843 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9263 0.3171 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2135 0.7849 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 1.4199 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 0.8895 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0766 -0.1318 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1582 1.6311 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2440 -2.3723 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 -1.4326 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 0.7376 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 -1.8188 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 -0.8739 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0744 -0.6191 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0050 -1.5374 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -1.3108 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 1.1001 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 -0.5154 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1954 0.9592 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3487 -0.6431 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 2.1170 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3242 2.4541 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4152 -2.0471 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0812 -3.0111 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 -2.9777 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 -2.1519 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1073 1.7658 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -2.8273 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0506 -1.1248 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 3 16 1 0 0 0 0 3 18 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 13 2 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 70990768 > 0.6 > 1 131 14 129 70 60 74 95 31 45 53 79 118 130 125 41 115 38 138 26 59 91 32 11 103 75 136 88 52 17 64 36 137 46 55 71 108 69 73 49 3 133 126 10 62 43 5 68 24 135 18 37 89 57 114 25 6 122 96 2 134 13 81 104 30 9 102 113 54 4 27 97 56 40 44 120 105 111 12 51 123 128 42 110 34 8 119 66 65 58 15 39 80 99 61 98 83 112 50 33 124 7 19 127 109 63 94 23 77 28 86 92 107 72 48 82 21 20 139 67 76 93 132 29 87 22 47 121 106 84 78 35 117 85 16 100 90 116 101 > 26 1 -0.57 10 -0.15 11 0.57 12 -0.14 13 -0.15 15 -0.15 16 0.16 17 -0.15 18 0.16 2 -0.55 21 0.15 24 0.15 25 0.37 26 0.15 27 0.15 3 -0.62 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.14 5 0.12 6 0.14 7 -0.15 8 0.2 9 -0.15 > 5 > 6 1 1 acceptor 1 14 hydrophobe 1 2 donor 1 3 acceptor 6 3 12 15 16 17 18 rings 6 4 5 7 9 10 13 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043B3BB000000001 > 47.5152 > 30.446 > 10447042 23 18335692858386482982 10498660 4 11025798712569348063 10912923 1 18336275595027526196 11796584 16 18040990748504602467 12107183 9 17621323437802158906 12236239 1 18408886230523711037 12555020 224 16587742049232938707 12596602 18 18343581841599419258 12839892 36 18131069325057711511 12892183 10 18060417976252493350 13167823 11 18411982446751583030 13237642 15 17131835365131216367 13533116 47 18335984271690565473 13583140 156 17988346083999723477 14178342 30 18058461906390933749 1420 369 18334577927715409126 14251740 57 18342182129107100022 14251764 75 14259349263509372058 14341114 328 18272931609781759832 14848178 5 18113616802585564811 15183329 4 11747208039823214898 15188451 53 18410003351834268915 15788980 27 17458062642556404732 15880784 105 18410576150268766450 17834072 8 13117998894439072594 17857418 61 18408602587074098335 17862501 102 18411139143134891487 17870717 6 14201401547413016435 1813 80 17895204251093256636 18222031 100 17822014186070082062 18785283 64 16414338147382841121 19784866 240 18113338617727681319 19862831 5 13045945702584549740 200 152 17675925400160127989 20281475 54 18260834799447463572 20325693 3 12179849394643919225 20432913 95 18040155089338529280 204376 136 14333120862666836980 20645477 70 17022902376170348294 21033648 29 15554162571475284906 21065198 48 18341051839516209960 21065199 12 17775289305064619558 21065201 7 17916323648558702389 21673915 165 18409729556058870346 21728266 224 18412823590848933839 22079108 93 13398626178129234671 22646028 1 18333734615165670845 23402539 116 18272366478016737245 23559900 14 18336819918477918121 26918003 58 18411980282647053335 2838139 119 9942935886220682394 32948 21 11746934291582132806 339767 52 18411691089387609135 42 15 18410294683597146836 4990 188 13334741219418344052 5104073 3 18201445813330123977 542803 24 11095885964616454925 559249 180 18334290934396579127 573450 72 18340771451182140505 5924683 9 18410573959956777305 59755656 520 14779546748079659917 67856867 119 18339361988702342997 76465 3 18334012800387401717 > 354.6 13.22 1.93 1.08 1.6 0.56 0.03 6.25 -3.15 -1.27 -0.5 0.19 -0.09 -1.07 > 747.722 > 197.5 > 2 5 10 $$$$