652906 -OEChem-05052406153D 54 57 0 1 0 0 0 0 0999 V2000 5.3441 0.4820 1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8154 -1.4739 -1.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 -3.1002 0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 -1.1290 0.2861 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 1.3499 -0.6734 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6193 -1.3920 0.2658 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 0.8325 -0.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 1.7250 -1.1428 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4928 -0.5337 0.1255 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9406 -0.9881 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6401 0.2931 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 0.9169 1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 -1.6499 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6183 0.4146 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -0.5184 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 -0.8962 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 2.7761 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 0.9346 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 -1.0870 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 -1.3509 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 -1.9114 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 -0.0242 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 3.4961 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2673 0.4583 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6584 -2.2607 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 4.9880 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2181 -0.4389 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9129 -1.8343 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5455 1.9218 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 -0.0506 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2965 -1.4163 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0825 -1.7329 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6284 0.1418 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 0.9301 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8186 0.5644 2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6941 2.0097 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 -2.0634 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 -2.4544 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 -0.7723 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 2.9055 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 3.2448 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 -2.4142 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2298 3.3573 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 3.0525 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 -3.3137 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 5.4730 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 5.1659 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 5.4626 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2501 -0.1389 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7139 -2.5228 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6376 1.2263 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6027 2.1549 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2861 2.2620 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9619 2.4985 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 22 2 0 0 0 0 8 18 2 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 20 42 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 27 2 0 0 0 0 24 29 1 0 0 0 0 25 28 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 652906 > 0.8 > 1 38 92 31 36 80 59 88 50 26 91 47 19 84 52 83 4 86 96 76 11 35 78 77 45 69 65 94 48 32 81 22 71 54 63 64 95 66 75 30 60 70 51 68 90 49 53 55 62 85 89 57 73 39 12 40 28 20 72 21 18 13 42 58 41 23 87 27 15 61 82 46 8 67 10 93 24 44 33 16 3 74 43 56 29 17 14 34 79 37 25 7 9 2 6 5 > 31 1 -0.56 12 0.28 13 0.3 14 0.27 15 0.03 16 0.01 17 0.37 18 0.49 19 0.62 2 -0.57 20 -0.15 21 0.62 22 0.5 24 -0.12 25 -0.04 27 -0.15 28 -0.15 29 0.14 3 -0.57 39 0.37 4 -0.73 42 0.15 45 0.15 49 0.15 5 -0.52 50 0.15 51 0.4 6 -0.23 7 -0.62 8 -0.85 9 0.28 > 7 > 11 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 donor 1 8 donor 3 5 8 18 cation 5 1 9 10 11 12 rings 6 5 14 15 16 18 20 rings 6 6 22 24 25 27 28 rings 6 6 7 14 16 21 22 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0009F66A00000001 > 76.7578 > 55.878 > 10 15 18341327873186231170 10290309 65 18262791848746890926 11456790 92 18261690242150228961 11646440 116 18334867133680725875 12236239 1 17458632206796813870 12516196 113 18410293631177386387 12596602 18 17749381538971604042 12788726 201 18263946387315594308 12838862 33 18262791871065402021 12925494 130 18126554640557989568 13140716 1 18409172138080854975 13383668 362 17981608479410184859 13402501 40 18272647948471503864 13782708 43 12252196168191694120 14028597 1 17749385923495001056 14150022 121 18131073701661151848 14341114 176 18410008815639038546 14394314 77 18335140852352623217 15021287 119 16515410655388116271 15131766 46 15984520313892008800 15338160 23 17632022931365696513 15461852 350 17704065218872819455 15927050 60 17547297057106355500 17980427 23 17631730603354073591 18336668 15 18113902671677614965 18608769 82 18340762733168533184 21033648 29 17917698119713930738 21792934 111 18408604777829101345 22122407 14 16343428400788190346 23576562 1 11311470551402514794 23845131 108 17618225005377631577 24771293 8 18202005421835684121 2747138 104 18409452496925127608 3004659 81 18041576800828497454 335352 9 18334296466509694143 3383291 50 17968666020402266163 350125 39 18410855465188572388 3729539 64 11170179952536909028 5104073 3 18268714917774561090 6004065 56 18271237318319348871 653340 110 18195812864346548569 6669772 16 7925642110850312584 7226269 152 18335979779465971145 > 554.29 17.12 3.79 1.08 20.65 4.95 -0.14 -5.03 7.31 -3.58 0.41 1.01 0.05 1.07 > 1190.403 > 301.5 > 2 5 10 $$$$