65280180 -OEChem-04252411553D 43 44 0 1 0 0 0 0 0999 V2000 1.9695 0.4358 -1.9740 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 -1.2089 -0.6313 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 -1.5116 -0.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 0.1725 -1.1959 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 -0.7577 -0.3405 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2468 -1.2140 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 0.7424 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 -1.3433 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -0.8791 -1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 -1.8064 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 1.2856 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 1.5767 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 -0.8799 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -1.3796 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5953 -1.9340 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 2.6631 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 2.9542 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2034 -0.9609 1.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 3.4973 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2288 0.5481 2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8576 -1.2537 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 -2.3039 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 -0.7786 -2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 -2.1134 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -2.0744 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 -0.3882 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2388 -1.0938 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7300 -2.7761 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 0.6487 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 1.1877 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 -2.4751 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 -1.0356 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6073 -2.2673 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6731 -0.9732 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1587 -2.6633 2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 -1.3602 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0312 -1.4050 2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 3.0857 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 3.6045 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 4.5699 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 0.9855 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3491 1.0255 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 0.7938 3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 3 9 2 0 0 0 0 3 13 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 17 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > 65280180 > 1 > 1 55 57 46 83 24 35 16 71 61 60 84 40 33 91 36 26 6 94 29 22 14 42 88 52 85 79 66 77 41 23 12 49 3 53 28 56 8 68 70 38 75 80 44 11 93 65 47 72 63 82 45 78 58 4 31 43 87 48 18 25 39 37 19 90 20 54 74 34 73 13 81 10 51 7 64 89 92 86 27 2 62 9 50 15 59 76 32 17 69 30 5 21 67 > 22 1 0.18 11 -0.15 12 -0.15 13 0.34 14 0.18 16 -0.15 17 -0.15 19 -0.15 2 -0.9 24 0.36 29 0.15 3 -0.57 30 0.15 38 0.15 39 0.15 4 -0.51 40 0.15 5 0.41 6 0.18 7 -0.14 8 0.27 9 0.2 > 8 > 8 1 15 hydrophobe 1 2 cation 1 2 donor 1 20 hydrophobe 1 3 acceptor 3 3 4 13 cation 5 1 3 4 9 13 rings 6 7 11 12 16 17 19 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 03E418B400000001 > 20.2776 > 40.595 > 12035758 1 18341615880992913001 12553582 1 18342180015682237247 12596602 18 17894903028231361080 12788726 201 18261407649326875651 12824470 246 17603861187229547778 12892183 10 18265316362362789130 133893 2 17767105880906484431 13583140 156 17845075287174931742 14178342 30 18117555128882796614 15342168 16 15697714912967324994 15420108 30 17342376624702257997 15806764 133 17489032548612251692 17492 89 18335143034033024498 1813 80 18339928224684800443 18222031 100 18130235951247081167 20510252 161 18341342101700674414 20600515 1 17988086711299452759 21069387 34 16660366961058353762 21304303 282 17684337609195662093 21521239 73 12757421800358091955 23366157 5 17686623846119974983 23419403 2 18264469845482852141 23503958 25 18130784521797265792 23557571 272 18271254811019486479 23559900 14 18196374706546489670 23845131 108 17479472136027164353 3187 122 18338221709287009520 33382 64 16732993067396550163 3886686 26 17470435240777915810 5283268 108 18342742952491981865 6049 1 17631462167987776630 633830 44 14261343679118153838 69474 34 18201438116701035219 7164475 11 18263375719232251638 7495541 125 18119263998049974331 7615 1 17895485730428231380 81228 2 18052289261245427287 84936 182 16831776155331420560 90316 7 18343860039194569711 9981440 41 17555426471639150298 > 400.5 9.1 3.25 1.83 1.72 3.2 -0.25 -7.76 -5.19 3.32 -0.61 -1.65 -0.16 0.87 > 803.106 > 237.7 > 2 5 10 $$$$