70612964 -OEChem-04192419013D 45 45 0 0 0 0 0 0 0999 V2000 0.8873 1.0161 0.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -1.9892 -0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0236 0.1079 -0.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7341 0.9519 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 1.7587 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 0.0919 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2036 0.9130 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4313 -1.2382 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 0.8780 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.8790 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 0.0984 -1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2351 -2.0771 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9557 -2.0580 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 0.1024 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 0.6119 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 1.5556 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -0.7430 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 -0.2105 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 1.1444 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -1.1541 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0948 -0.6389 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5425 1.6699 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 0.3962 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 2.4420 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 2.4094 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4116 0.9263 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6806 1.9017 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1268 0.4655 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 1.4903 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 -0.9269 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 0.0793 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 0.5285 -2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1982 -2.4810 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7935 -1.5553 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5704 -2.9196 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4162 -3.0100 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8321 -1.5818 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0180 -2.2777 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 -0.5288 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3073 -0.5500 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 2.6123 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -1.5068 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 1.8953 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9978 -2.2179 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1609 -2.2676 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 21 1 0 0 0 0 2 45 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > 70612964 > 1.2 > 1 61 53 13 70 18 14 49 19 96 75 85 106 90 78 108 23 74 77 24 15 33 46 47 9 38 76 109 79 59 29 6 99 57 105 44 34 11 69 21 41 92 10 104 107 39 20 52 5 51 27 28 7 62 63 103 17 68 86 30 89 84 22 2 35 3 80 36 67 83 58 32 12 48 4 98 26 93 66 82 55 88 42 100 65 81 16 102 25 71 37 40 60 94 56 101 95 43 64 45 54 50 8 73 72 97 31 87 91 > 27 1 -0.36 10 -0.29 11 0.14 12 0.14 13 0.14 14 0.42 15 0.08 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.65 20 -0.15 21 0.63 29 0.15 3 -0.57 4 0.14 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 0.14 6 -0.28 7 -0.28 8 -0.28 9 0.14 > 7 > 9 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 21 anion 3 8 12 13 hydrophobe 4 4 5 6 7 hydrophobe 6 15 16 17 18 19 20 rings > 21 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 043577E400000001 > 54.507 > 45.767 > 10087517 78 9511469918188815947 10291535 26 8286207180214621255 10299344 5 18342461447772181747 10366900 7 15719391728610999524 10730089 47 18114175307664371402 11089746 13 7853569102221503874 11315621 246 17821727264974983087 11524674 6 16988842796193142087 117890 112 9655581815875922777 12166972 35 18187088364588125380 12236239 1 17917993867230761072 12596602 18 17703789258027351561 12616971 3 16486966319489710936 12730499 353 17894635829652056898 12895837 130 12613021783390299759 13288520 33 18333449864009855213 13403585 85 10519982669219766755 13631057 29 13840563899331571121 13668630 136 18273501156762879710 13782708 43 17895188866584030314 14123256 10 16588024615189175785 14251718 22 17967814937955293228 14251764 18 12535340221171032897 14251764 30 18342454863429165381 14350574 20 18409448094114312952 15183329 4 18411976966431679878 15537594 2 17632569427589082654 16079462 125 8862943853184065382 17093844 174 16630518514967986137 17780758 139 18060142033837277513 17844677 252 18409731755287971189 18335252 98 18336269062645850832 18927931 339 17675928699164282411 19489759 90 10015578411695792653 20511986 3 8214144010380838164 20567600 247 18341607114173565586 20621476 21 18334864956501850979 21150785 3 16805326621282426158 21315763 191 18131356310561494753 21344244 246 16155415297241514207 21623969 137 17989211442679688174 220451 1 17603864460337486465 22950370 63 18343581867385404097 2303208 19 18341892999970555632 23081809 10 13973672962521526360 23424782 7 18261396710387862888 23522609 53 18196683797899792792 23559900 14 18188200009820096681 2767999 5 13045945698510933484 300161 21 7997969072330667352 4169191 19 11671481410112630730 4325135 7 17967533475995314511 445580 167 17603874454800185564 46194498 28 18260547819156331116 465052 167 18131071520191538334 5104073 3 15338541864600380787 5385378 56 14692031136998317709 7062679 117 17894349990835715835 7226269 152 13542467553376533507 7495541 125 18201997767571298017 8863177 126 18200026373398223371 9996256 80 18408040714830336250 999808 66 18343588438332004143 > 414.56 18.94 1.92 1.26 9.51 0.62 0.18 7.71 0.96 -1.52 0.06 -1.64 0.02 0.49 > 838.026 > 243.9 > 2 5 10 $$$$