54710565 -OEChem-05042421073D 68 70 0 1 0 0 0 0 0999 V2000 -3.5510 0.5192 -0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 3.3059 -0.8773 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 2.2122 -1.9122 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 -0.3269 -3.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 -2.8593 -1.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5611 -1.8309 2.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 0.2457 -2.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5570 2.2102 1.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 -0.6779 -0.2930 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2934 0.1218 -1.6366 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2221 1.1772 0.2576 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5490 -0.0453 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 2.2519 -0.2580 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9227 -0.7354 0.1900 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6512 1.5982 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 0.1047 -1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 0.6825 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -0.4091 -2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 -2.1204 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 2.8599 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 -0.7805 1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 -1.8498 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 0.7278 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 0.2925 2.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 -2.5950 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 1.1341 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 1.2833 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 0.6580 3.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 -3.0521 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 1.3597 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 -3.5247 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 1.9269 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -3.9844 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6980 2.0060 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -4.4749 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 2.5891 2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 1.6181 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -0.6451 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 0.3267 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 0.1542 -3.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9437 -1.4511 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -0.2374 -2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 3.6452 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 2.1808 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 3.3807 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6611 -1.8930 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 -1.6806 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 -2.8424 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 3.9878 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -2.6309 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 -1.6667 3.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 1.6732 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 1.6045 3.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 -0.0934 4.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0641 0.7814 3.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 -0.1199 -2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 -3.0459 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 0.9885 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -3.4993 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 2.3025 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 -4.0136 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2462 1.6336 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 -3.8768 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 -5.5177 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3885 -4.4166 2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9036 2.9432 2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2136 1.8365 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1018 3.4350 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 26 1 0 0 0 0 2 13 1 0 0 0 0 2 49 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 6 21 1 0 0 0 0 6 51 1 0 0 0 0 7 23 1 0 0 0 0 7 56 1 0 0 0 0 8 26 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 17 23 2 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 50 1 0 0 0 0 27 30 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 36 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 54710565 > 1 > 1 7 4 5 2 6 3 > 43 1 -0.43 10 0.12 11 0.14 13 0.34 14 0.42 15 0.45 16 0.49 17 -0.12 19 0.49 2 -0.68 21 -0.06 23 0.08 24 -0.12 25 -0.14 26 0.71 27 -0.15 28 0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.29 34 -0.29 35 0.14 36 0.14 4 -0.57 49 0.4 5 -0.57 50 0.15 51 0.45 52 0.15 56 0.45 57 0.15 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.15 62 0.15 7 -0.53 8 -0.57 9 0.06 > 7 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 35 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 14 21 24 26 rings 8 9 10 11 12 13 15 16 17 rings > 36 > 5 > 0 > 5 > 0 > 0 > 1 > 132 > 0342D12500000001 > 139.8085 > 60.899 > 10006869 2 18056484954483400593 10863032 1 18337967692584302639 10948715 1 16629146294449844229 11578080 2 18339637837672471713 12422481 6 17894630353505639210 12633257 1 18194128631998186020 13140716 1 17977677724786529281 14400156 147 13843977934190430888 16945 1 17770252601765429989 21033648 29 18059034837869983057 22182313 1 17676766461846245318 23419403 2 17824545158636791967 23559900 14 17751656363371817782 392239 28 18338514270054313744 4112364 45 17843421600121971017 469060 322 18261956365927476621 5265222 85 18189064265014882148 56638632 10 17257931494806585760 57527452 28 17105909108645536963 > 693.91 10.75 4.61 2.64 20.5 4.51 -0.19 -6.59 -8.38 5.7 -1.26 -2.05 -0.54 0.25 > 1503.886 > 374.7 > 2 5 10 $$$$