70605154 -OEChem-04192415063D 65 66 0 0 0 0 0 0 0999 V2000 3.9796 0.3191 -0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 2.8922 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 0.8206 -0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2704 -2.5195 1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -1.3550 -0.0686 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3962 -0.9116 -0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 1.0900 -0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 -1.5704 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7103 -1.6900 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 2.7008 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9498 1.5197 -1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 1.8587 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0242 2.7530 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 -0.7426 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 -2.0101 1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6836 2.3321 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 1.9620 -1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 1.2893 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -2.7638 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 -0.8691 -2.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 2.2362 2.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 -1.8540 3.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 1.1934 1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 -2.8903 -2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 3.3763 -2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 -1.9431 -2.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 1.6669 2.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 -0.5176 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -0.9960 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 -1.4845 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2897 -0.1191 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 -3.5401 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -0.2334 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 -0.5360 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -2.1717 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0893 2.6319 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 3.6241 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 1.6452 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7781 1.5084 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 3.6234 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 1.8462 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -1.4243 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 -3.0588 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 1.6465 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 1.2681 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -3.5137 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 -0.1734 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 2.6217 2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3235 -0.8091 3.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 -2.4588 3.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4488 -2.1784 3.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 0.7652 2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 -3.7278 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 3.7052 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 3.4087 -3.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 4.0984 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2545 -2.0460 -4.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 1.6011 3.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -2.0554 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8335 -4.2671 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 -3.1121 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 -4.0494 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8303 0.4960 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6038 0.2552 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4334 -0.9768 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 18 1 0 0 0 0 3 28 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 30 2 0 0 0 0 6 31 1 0 0 0 0 6 33 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 19 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 20 2 0 0 0 0 15 22 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 21 1 0 0 0 0 17 25 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 20 47 1 0 0 0 0 21 27 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 70605154 > 1.4 > 1 55 68 133 92 95 85 38 128 76 52 42 96 25 122 124 125 28 41 97 17 71 116 43 86 108 11 32 12 66 14 30 98 64 65 94 87 88 34 40 60 2 57 75 104 54 21 82 91 63 118 81 47 9 3 58 131 35 22 79 77 89 121 101 69 109 70 36 44 102 90 24 61 23 100 53 16 46 119 106 93 15 74 50 20 29 117 10 26 72 115 84 99 39 114 18 132 45 103 62 8 27 33 56 67 83 112 126 110 19 111 80 4 129 107 123 130 7 13 120 105 127 78 51 113 6 59 31 49 37 5 73 48 > 37 1 -0.36 11 0.28 12 -0.14 13 0.28 14 0.08 16 0.08 17 0.14 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 0.09 29 -0.14 3 -0.16 30 0.71 31 0.71 32 0.28 33 0.28 4 -0.43 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.43 7 -0.57 8 0.14 9 -0.14 > 15 > 9 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 25 hydrophobe 1 3 acceptor 1 5 acceptor 1 7 acceptor 6 12 16 18 21 23 27 rings 6 9 14 19 20 24 26 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0435596200000001 > 98.4109 > 45.681 > 11513181 2 17272601367959169495 12156800 1 15952091120241966796 12166972 35 17822850849641492562 12788726 201 18201445752704826465 13402501 40 18410861005041730692 1361 2 17989490731987680351 14251757 17 18334858294986144669 15183329 4 18412546497050419693 17492 54 18265353853063653364 19026451 147 18342740680844879850 1979834 28 17632287969486363346 20642791 105 17607787418671708971 20905425 154 18122631818965575658 21285901 2 18333731316889881045 21315764 371 16200141140425032158 23559900 14 18202009793690372460 27425 322 16807008977126141757 3380486 77 18114468859503939075 463206 1 17702944884731857023 5265222 85 17620483844468544428 > 638.04 10.99 4.34 2.7 19.22 0.43 -0.44 -3.3 1.28 -3.01 0.05 -3.27 -0.7 -0.04 > 1325.045 > 363.5 > 2 5 10 $$$$