69154518 -OEChem-04262400123D 50 51 0 0 0 0 0 0 0999 V2000 -2.5891 -3.2747 -0.4680 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 -0.4384 0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 -0.3258 1.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4336 2.1423 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6219 0.7660 -0.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9604 2.5873 -0.9125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 -1.4695 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 -1.0713 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 -1.1691 1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -0.8208 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 -0.7418 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 0.0243 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 -2.3689 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 -1.9709 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 -2.6196 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0671 -0.6324 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 1.3928 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -0.0069 2.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2336 0.0792 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1915 2.1045 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2958 1.4476 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7666 0.8777 1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0625 0.5626 1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0654 1.4517 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5246 1.4084 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5648 1.4538 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0600 0.6118 -2.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 -2.0946 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 -0.6596 2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -0.1159 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -0.4465 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -1.8144 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 -2.2117 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -3.3167 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 -1.6977 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 1.9147 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2309 -0.9298 2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 0.5272 2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0532 -0.4927 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2340 3.1704 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4024 1.8285 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4274 -0.3863 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6064 2.3883 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8585 1.6865 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3453 2.1166 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8887 0.6432 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2726 0.9928 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5218 -0.2995 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8119 1.1705 -2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2310 0.3689 -2.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 24 1 0 0 0 0 5 26 1 0 0 0 0 6 26 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 22 23 2 3 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 69154518 > 1 > 1 20 62 19 67 92 30 28 74 64 58 22 32 47 60 14 87 48 56 70 59 33 2 88 72 43 77 50 75 55 90 41 78 36 85 79 34 66 10 76 31 40 49 5 25 52 8 44 61 83 80 18 68 53 84 65 51 42 57 39 24 63 9 54 45 3 15 29 27 37 23 81 26 89 12 82 6 94 16 73 69 4 35 11 86 13 38 91 21 17 93 7 46 71 > 36 1 -0.11 10 -0.15 11 0.42 12 -0.14 13 0.11 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.42 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.29 23 -0.29 24 0.42 25 0.28 26 0.66 27 0.06 3 -0.56 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.43 6 -0.57 7 -0.14 8 0.08 9 0.42 > 11 > 7 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 6 12 16 17 19 20 21 rings 6 7 8 10 13 14 15 rings > 27 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 041F36D600000001 > 74.6505 > 35.523 > 10076449 9 12463569586809355101 10429389 143 18334294250048229697 11211813 15 18413106161422191207 11478447 183 17203320084775956005 12107183 9 12468937407266659947 12539745 222 9511467723988022395 12539747 363 12757153502056715894 12838862 33 18272083912176654704 13383668 40 16660919977660216946 13947934 56 18343302595774954158 14040221 275 10665767938882592063 14117953 113 18201170901596451036 14428016 545 12324238365658154007 14767858 380 17561084675125267379 15350500 185 18040715853728642405 15350500 55 18186804668991450861 17134984 74 12823300066281595836 1818759 1 9727635016194364792 18335252 114 18343305847227954400 19246450 95 12468630609500316837 19427546 20 17987805248954774375 195137 95 17603302631513181485 20982279 24 9871476464435164764 21130971 5 11239996789359862653 21150785 3 15051740776619220784 21403212 168 18113618988902896242 21585481 151 12901554558670967384 21585482 111 18056763350987139896 2835820 25 15719665486359232925 312425 54 17095529543381349658 393628 179 18259702281692921613 5104073 3 13119157823430340243 5283384 27 18407763629573835817 5372103 7 18334854975498755157 54039377 194 10375869684662373217 5470011 282 12031788050719628688 54728670 133 16733246985593558422 57527295 17 14907636544562611386 57676310 108 15266767954133315621 6058803 2 13337597849828864331 6327066 14 18343308062840404363 636775 8 12535629379649356329 9980921 7 18339363070954642540 9995097 26 13326852244700228361 999808 66 10735873959614833817 > 532.24 31.22 2.97 1.69 10.22 1.36 0.14 -33.59 -8.52 1.38 -0.89 3.91 -0.15 1.13 > 1088.524 > 312.9 > 2 5 10 $$$$