10064061 -OEChem-04242410043D 52 53 0 1 0 0 0 0 0999 V2000 1.4343 0.4761 -2.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 1.5298 -0.8265 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 -0.1347 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0496 0.5494 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 -0.6312 -1.7996 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1433 1.0269 -0.1211 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2175 -1.3427 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 0.8448 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -1.4392 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 2.1507 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3598 -1.1372 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 0.3222 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 -2.5197 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 2.1596 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 -1.8347 -2.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 1.9397 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 0.5113 -1.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -2.2164 2.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 1.1989 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 -3.5987 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 3.0363 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 -3.4472 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 2.5559 1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 1.3737 -1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 -0.2227 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 -1.2566 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 0.1897 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 -2.3399 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 -0.8314 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 1.8288 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 2.4780 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 3.0413 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -0.1890 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -0.7333 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 -2.6825 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 2.5665 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6455 0.7148 -3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 -0.9570 -3.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 -2.4362 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 -2.4309 -3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 2.8912 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5502 1.1784 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2994 2.1363 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 -0.4635 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 0.4005 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8253 0.8119 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9326 -2.0936 3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 0.8217 2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -4.5548 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 4.0904 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3841 -4.2855 2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 3.2368 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 37 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 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 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 18 1 0 0 0 0 11 33 1 0 0 0 0 12 19 1 0 0 0 0 12 34 1 0 0 0 0 13 20 2 0 0 0 0 13 35 1 0 0 0 0 14 21 2 0 0 0 0 14 36 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 47 1 0 0 0 0 19 23 2 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > 10064061 > 0.8 > 1 7 2 4 3 5 6 > 30 1 -0.68 11 -0.15 12 -0.15 13 -0.15 14 -0.15 16 0.27 17 0.27 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 0.29 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 47 0.15 48 0.15 49 0.15 5 0.28 50 0.15 51 0.15 52 0.15 6 0.27 7 -0.14 8 -0.14 > 7 > 6 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 cation 6 7 11 13 18 20 22 rings 6 8 12 14 19 21 23 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 009990BD00000001 > 107.5453 > 30.446 > 11421498 54 17615155203451577689 11578080 2 17766038164441870544 12035758 1 18341341015464300066 12160290 23 17823986834553318379 12293681 25 18196943385817829487 12592029 89 17489295421911549516 12716301 132 18114759212151248211 12788726 201 17613689915086074107 13149001 5 18268451095165833494 133893 2 16916525734442916196 14022347 108 17101181157254094867 14178342 30 18187642475909976493 14787075 74 17976815394354570386 14817 1 13819196268611750150 15906896 17 17980453965623671820 16945 1 17901916923999086976 20602899 9 17466268190698276574 20691752 17 18337394833514225237 21421861 104 18051396385101018169 21524375 3 18126817569253583161 229495 10 17273981426946048871 23352939 185 16414072959459985030 23419403 2 18055948538647445042 23526113 38 18198919027944940678 23558518 356 18265883834388810581 23559900 14 16843580688751402757 23598288 3 17763722679444126672 298252 57 17415248870930738880 3250762 1 18197516197015519078 3493558 16 15696019268542659242 35225 105 17896044398114564417 352729 6 18053091015385985797 376196 1 17985516031533757953 394222 165 16973571631280511516 404807 14 16126424208233146046 497634 4 16666237443304030520 5845 1 11995911974058345180 68419 9 16589438698563673694 81228 2 17899713537368245619 9981440 41 17701519934800339824 > 462.48 4.93 4.15 2.62 3 1.8 -0.64 -3.79 -1.29 0.58 1.66 -1.46 1.48 2.88 > 968.236 > 261 > 2 5 10 $$$$