73489 -OEChem-03282408213D 51 55 0 1 0 0 0 0 0999 V2000 0.2619 -2.3764 -1.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 -2.5707 -0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 -0.1203 1.7229 N 0 0 1 0 0 0 0 0 0 0 0 0 1.4156 0.3529 -1.3904 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 0.3406 0.5483 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9375 -0.3746 -0.7476 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5497 0.1185 -0.5832 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0498 1.7608 0.3180 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1985 -0.1313 -1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 1.6160 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5086 -0.5721 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 -0.0709 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 -1.1247 2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 2.7526 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9446 -1.9013 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 -0.2620 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 -0.6901 2.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 0.0849 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 4.1309 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 0.4583 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 0.1219 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 0.8574 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 -3.8014 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 0.5199 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 0.8810 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 0.8816 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 -0.1540 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 2.2445 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -0.9896 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0832 0.7176 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 2.1712 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 1.9519 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3443 -0.1676 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5837 -1.6587 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3132 -2.1159 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 -1.2426 3.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 2.4296 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1918 2.8299 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9672 -1.5384 2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 0.1398 2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 0.5529 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7372 4.1700 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 4.4878 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 4.8431 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 -0.1562 2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 1.1419 -2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 -4.1948 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 -4.0481 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 -4.2476 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 0.5471 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9368 1.1875 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 15 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 20 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 73489 > 0.8 > 1 2 > 23 1 -0.43 11 0.27 12 -0.33 13 0.27 15 0.66 16 -0.18 17 0.18 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 -0.15 25 -0.15 3 -0.81 4 0.03 41 0.27 45 0.15 46 0.15 5 0.27 50 0.15 51 0.15 6 0.24 > 4.2 > 9 1 19 hydrophobe 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 5 4 12 16 18 20 rings 6 18 20 21 22 24 25 rings 7 3 5 6 12 13 16 17 rings 8 3 5 6 7 8 9 10 11 rings > 25 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 00011F1100000001 > 213.9359 > 45.882 > 10165383 225 18059591143403242361 10863032 1 18129382592826716343 10906281 52 18262533507001846829 10948715 1 18191300473216217009 11370993 70 18272644628488501974 11578080 2 17771646567650860929 121448 382 17988913509335506182 12173636 292 18341321241308106044 12236239 1 17968368022210508766 12403814 3 18342459261549646537 12592029 89 18412547574364654514 12788726 201 17972603465856180890 13140716 1 18196372734913686401 13224815 77 17458621259494557036 13583140 156 17773575257401474082 13994607 96 17968390029712961660 14142880 1 17917441882429294401 14787075 74 17677055771143568483 15163728 17 18198066871747193096 15309172 13 18341901800437653406 15463212 79 18267008622316244810 16945 1 18411417323491806509 17357779 13 17200491199316514711 17980427 23 17967541181330505693 18186145 218 17418377982655593688 200 152 17676482903899832715 20600515 1 17118264243581476439 21033648 29 18201706337509508408 21756936 100 17533514558745826692 22149856 69 17906471926920105313 229495 10 17914628154974692843 23402539 116 18271794761591868877 23419403 2 17615735809936360427 23558518 356 17972880263576206057 23559900 14 18264214608471440548 23598288 3 18044669817231789614 3493558 16 16617829901522205648 350125 39 17981897341202746693 4340502 62 17559141863838683555 469060 322 18198067078317125371 5845 1 14933199949753341899 5939293 188 16173400626943623797 81228 2 17841703312049801470 9981440 41 18338510824925715177 > 492.79 7 3.18 1.78 7.68 0.33 0.69 3.14 0.35 -2.27 -1.36 0.08 -0.7 0.15 > 1086.956 > 266.5 > 2 5 10 $$$$