42607286 -OEChem-04232414133D 54 53 0 0 0 0 0 0 0999 V2000 7.2447 -0.3294 0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1497 0.1572 -1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 1.5698 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 1.3728 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 2.3911 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.9218 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 -1.3585 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5256 0.6168 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2501 -1.9520 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -1.3580 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 2.6955 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1393 -0.7908 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -2.4846 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -0.8252 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2161 3.5623 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 -1.7271 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 -2.4485 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9383 -0.7867 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 3.8738 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1390 -0.2565 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7123 0.6030 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3875 2.0749 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8460 2.3538 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2222 0.8470 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 1.8644 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 3.3437 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2238 -2.9368 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -1.3074 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 -0.3361 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -1.9591 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4249 0.5548 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8061 1.2099 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 -2.5750 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 -0.9399 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 -2.3764 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -0.7388 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 1.7455 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 3.1928 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3212 -0.7282 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9900 -1.2082 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 -3.5264 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6185 -1.9290 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 -1.4500 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 0.1844 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 4.5058 -0.6917 H 1 0 0 0 0 0 0 0 0 0 0 0 0.5263 3.0550 -1.3125 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.6387 -1.8435 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 -3.0875 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 -0.1454 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 -1.8001 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 2.9534 0.7291 H 1 0 0 0 0 0 0 0 0 0 0 0 2.1477 4.4937 -0.1300 H 1 0 0 0 0 0 0 0 0 0 0 0 1.1790 4.4156 1.3528 H 1 0 0 0 0 0 0 0 0 0 0 0 8.0449 -0.0034 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 54 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M ISO 5 45 2 46 2 51 2 52 2 53 2 M END > 42607286 > 1.4 > 1 91 35 24 95 5 42 4 36 78 106 19 86 101 17 45 33 85 50 6 9 2 65 83 25 102 54 7 104 88 49 64 47 92 18 13 79 51 27 71 59 110 87 100 107 21 14 39 23 48 103 37 70 75 38 82 44 94 68 97 61 96 46 41 81 55 10 112 3 77 69 15 98 74 34 57 40 43 66 60 26 93 31 8 105 22 52 73 29 62 99 12 111 89 11 32 109 113 20 56 80 63 90 28 30 58 72 53 67 114 76 84 108 16 > 11 1 -0.65 12 0.14 13 0.14 16 -0.29 17 -0.29 18 0.06 2 -0.57 20 0.66 47 0.15 48 0.15 54 0.5 > 15 > 4 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 3 1 2 20 anion > 20 > 0 > 0 > 1 > 0 > 5 > 1 > 1 > 028A22B600000001 > 0.3521 > 20.354 > 10087517 78 18410570686711838238 10730089 173 18410575072047592162 10864689 126 18196369217430754260 1100329 8 18410576201882362921 12596602 18 17312821554526597722 12838862 33 18337656526651986789 13402501 40 18341610408349859936 14647877 51 18268145546871503208 14765038 42 18128831737680906617 18336668 15 18113621196384458325 20721686 56 18191868036328569835 20765182 5 18341615876001717025 5047190 69 18340757201108445824 57676310 188 18046354291164821252 59567204 34 18410293618677417908 7062679 6 18335424564596195438 > 399.85 15.31 4.41 0.86 20.99 4.46 -0.04 -4.7 0.17 -2.29 -0.05 0.25 -0.03 -0.25 > 732.773 > 252.6 > 2 5 10 $$$$