20150062 -OEChem-10171906593D 51 53 0 1 0 0 0 0 0999 V2000 0.6772 1.5994 0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 2.4811 -0.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 1.6123 -0.7063 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8289 -0.7906 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 0.1088 -0.2292 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7538 0.5487 0.4292 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1469 -0.9822 -1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 -1.9993 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 -0.2142 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 1.6520 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2161 -1.0114 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3172 -1.2389 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3840 -1.7319 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 2.6351 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 2.3993 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 2.8288 1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5013 1.5312 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 2.2623 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 0.7148 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 -0.7532 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3054 -1.1401 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7382 -1.6421 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3057 -2.4820 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 -2.9840 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 -3.4039 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 0.5917 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 0.5551 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 -0.1331 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 -1.8644 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 -1.1348 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -2.8160 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.8170 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 -2.3482 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1618 0.2671 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1503 -0.6951 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2760 -0.9066 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3933 -2.3037 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5648 -1.5416 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4284 -2.8129 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3132 -1.4186 -1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 2.5935 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 3.6131 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 3.4667 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3237 2.3741 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3947 0.7771 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5172 1.1380 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9165 -0.4279 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1243 -1.3218 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9156 -2.8089 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1282 -3.7019 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 -4.4488 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 2 0 0 0 0 9 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 20150062 > 1.4 > 1 102 88 75 10 55 95 5 23 12 93 14 70 33 67 25 63 3 17 96 9 79 16 19 58 52 61 26 2 11 42 66 4 59 60 53 15 106 20 94 68 99 13 48 21 41 76 44 27 85 22 37 72 47 87 46 18 86 49 89 80 51 107 28 36 38 74 35 24 8 108 32 65 45 78 105 92 69 7 43 90 103 84 54 71 6 40 109 64 29 77 30 34 31 56 98 39 83 97 62 57 81 101 100 50 82 104 91 73 > 35 1 -0.43 10 0.72 11 -0.28 12 0.14 13 0.14 14 0.46 15 -0.04 16 -0.15 17 -0.04 18 -0.15 19 0.32 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 0.1 3 -0.28 34 0.15 4 -0.19 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.06 50 0.15 51 0.15 6 -0.1 7 0.09 8 0.09 9 -0.19 > 7.6 > 6 1 2 acceptor 1 3 acceptor 3 11 12 13 hydrophobe 3 4 7 8 hydrophobe 5 3 15 16 17 18 rings 6 20 21 22 23 24 25 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0133772E00000001 > 44.108 > 30.446 > 10074138 170 17630908018602518705 10169797 241 18126580130997947412 10319688 45 18336825290839050724 10391435 84 18338503206096869616 10571361 74 18115576038149882362 11135609 12 18342186548079158359 11315621 136 18260550069138639396 117089 54 18118695541637665915 12166972 35 17530968028868729534 12422481 6 17704072919242889510 12633257 1 15984823800296581205 12643181 29 18335130965232249981 12760667 363 18342453764613610085 13911882 115 17846502483247751126 14251751 18 18341613745444308608 14279260 333 18260260816304126386 14429380 30 18334296508546938746 14844126 61 18343018883398941467 15510800 12 18343868822888201527 15728490 51 18410009962469211556 16110190 28 18271810163450112903 17492 89 18264770046580035765 17780758 139 18201438060761322849 17913733 40 16343699907472763214 19319366 153 17474390656728471589 20028762 73 18410291394327885938 20775530 9 18335129934429542931 21403212 168 18270692987692591281 23428019 142 17530968003046555715 23559900 14 18341320193490008377 3383291 50 18342739620742429199 339767 52 18410565172205705029 4073 2 18201158737657698474 439807 62 18113621226918759859 463206 1 18122912194589011467 484985 159 18410575089955098003 5104073 3 18202004351804012696 54583773 228 18334864961687881284 5486654 36 18341899584699187945 559249 180 18336543833727569653 6431902 208 18410851083678293743 > 496.88 16.91 4.01 1.19 17.26 0.03 0 -13.23 3.3 -5.35 0.38 0.17 -0.2 -0.3 > 1051.28 > 282.1 > 2 5 10 $$$$