76316558 -OEChem-12061804013D 71 75 0 1 0 0 0 0 0999 V2000 -0.6858 -1.9309 -0.6467 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 -2.3857 0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8106 2.2311 -0.4373 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7371 0.7132 -1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -3.9918 0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 0.9416 0.1335 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0851 1.2884 0.1522 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0762 -0.2650 1.0199 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9160 -0.0235 -0.1383 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9686 -1.4921 0.6909 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3156 0.4552 0.0819 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3970 -0.5716 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 -1.1899 0.7873 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4059 2.1770 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4791 0.2085 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 1.8615 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 2.3117 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 0.0171 0.7099 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5206 1.9640 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 0.0388 2.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 2.2543 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 -1.6637 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 -1.5160 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7668 1.6346 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 0.3252 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2144 -0.0100 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1232 -0.7256 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 0.5481 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 -3.2059 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6070 1.7621 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6679 -0.0531 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6929 1.8160 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -3.5236 -2.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 0.5892 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 -0.3301 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -2.2861 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 -0.9663 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 2.8675 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 2.7442 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 2.6231 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0657 1.9838 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 3.3316 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 2.1650 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 0.4015 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8096 2.7201 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 2.4914 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 1.2535 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -0.7213 3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 1.0054 2.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1651 0.0386 2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7294 1.6631 -2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0746 3.2625 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -2.5164 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1513 -1.8858 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 -2.0625 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0198 1.0550 -1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 0.5001 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 -0.6727 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0851 -1.7759 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6302 -0.6363 -2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1792 -0.4726 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1214 -1.0392 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2890 0.1850 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 0.6571 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 -3.0776 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3317 2.5072 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 -0.9751 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4866 2.5328 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 -3.4421 -2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 -4.5486 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 -2.8441 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 65 1 0 0 0 0 3 24 2 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 12 22 2 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 24 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 28 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 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 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 33 1 0 0 0 0 30 32 2 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END > 76316558 > 0.8 > 1 4 2 3 > 27 1 -0.43 10 0.28 11 0.14 12 -0.28 13 0.28 15 0.06 18 0.18 2 -0.68 21 0.06 22 -0.29 23 0.14 24 0.45 28 -0.18 29 0.66 3 -0.57 30 -0.15 31 -0.01 32 -0.01 33 0.06 4 -0.28 5 -0.57 53 0.15 65 0.4 66 0.15 67 0.15 68 0.15 8 0.14 > 4.8 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 15 26 27 hydrophobe 5 11 12 18 22 23 rings 5 4 28 30 31 32 rings 6 6 7 8 9 10 13 rings 6 6 8 11 12 14 16 rings 6 7 9 15 17 21 24 rings > 33 > 7 > 1 > 0 > 0 > 0 > 1 > 2 > 048C7F8E00000001 > 127.1277 > 55.919 > 10165383 225 18271815627197049059 10369192 42 18409452479465911173 10675989 125 16889177293984534877 10906281 52 18338805498822340017 11014199 57 17617094050589336294 11488393 25 18055640512220535455 11578080 2 15265683675869133185 12236239 1 17822008705443931168 12788726 201 17988081080265136000 13140716 1 18340769359933922899 133893 2 17840322016118102731 13911987 19 18343579629512335485 14713325 29 18334863856900442027 14790565 3 18411137991968034016 15131766 46 15286782402769118790 15274700 242 17896016872207312714 15575132 122 18335138691461684388 1601671 61 18335135380099999224 17492 54 18189035586942967301 17980427 23 17458350748931141356 18603816 31 16558753425604474846 18608769 82 18114470079675201499 18681886 176 18340760537449033257 19319366 153 18040427802988690802 19958102 18 18411984659161063366 20511986 3 18040701585757926296 20775438 99 16475951631446956271 21033648 144 18113611257967155349 21033648 29 18342444980852238856 21344244 181 17917720076098399030 21857420 4 13065582598057509188 22393880 68 18411415155055691536 23559900 14 17987795340902722064 2838139 119 18186793661022030388 34934 24 18187361030591504624 350125 39 18335703862156174065 4015057 19 16558187241313657074 4058900 60 18337961073417499835 4340502 62 16298670499341176320 44249763 50 18126838516642496664 5265222 85 18339646753718707772 6669772 16 18343588408884697830 70251023 43 16978418570863017214 > 649.78 12.84 3.42 1.6 10.56 2.79 -0.02 -7.86 3.68 -1.23 1.12 -0.34 0.31 0.18 > 1406.213 > 349.9 > 2 5 10 $$$$