69413925 -OEChem-04252405153D 56 59 0 0 0 0 0 0 0999 V2000 -5.5369 1.5110 0.4592 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 -0.6241 0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6772 0.3849 -1.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -1.6752 0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 -1.8142 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 -3.0884 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 -0.5827 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 -2.7714 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 -1.7028 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9595 -0.4021 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 -0.3376 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 0.3504 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3543 -2.6403 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 0.7882 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0619 0.0392 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 -0.8950 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6487 -2.2826 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9597 1.6685 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0411 0.8491 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6025 0.2823 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3812 2.4706 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3178 2.4207 1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5956 0.7463 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 0.9904 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7053 1.3315 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8224 0.8764 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0815 1.5587 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1984 1.1035 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8280 1.4447 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 -3.7131 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3451 -3.6521 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 -3.6888 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 -2.4106 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 -2.0940 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8050 -1.5689 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 1.4069 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -3.6600 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 1.7311 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 1.0876 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -3.0069 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5918 -0.2175 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1026 -0.3853 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6587 0.3488 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7343 3.3448 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3621 1.9072 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4115 2.8290 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8185 3.3960 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9740 1.8699 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3970 2.5813 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 1.3865 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 1.0494 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1355 1.4211 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3448 0.6087 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5717 1.8237 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7800 1.0140 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8995 1.6212 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 2 3 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 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 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 69413925 > 0.8 > 3 12 21 43 20 44 40 39 32 25 23 38 15 41 34 30 26 33 37 22 17 27 31 14 35 19 36 11 24 48 28 13 16 29 8 45 6 42 46 47 18 9 2 4 1 10 5 7 > 35 1 -0.43 10 -0.09 11 -0.2 12 -0.15 13 -0.18 14 -0.14 15 -0.11 16 0.08 17 -0.15 18 0.28 19 0.71 2 -0.36 23 0.42 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 5 -0.33 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.18 7 -0.05 9 0.14 > 6.6 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 4 18 20 21 22 hydrophobe 5 4 5 7 11 12 rings 6 24 25 26 27 28 29 rings 6 4 11 13 15 16 17 rings 6 5 6 7 8 9 10 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 3 > 04232C2500000003 > 83.1582 > 40.784 > 10 15 17894911823670424201 10369192 42 18202282490329002101 10411042 1 17615128115230738931 106641 1 17968101928429628481 10906281 52 18341897359610703183 11135926 11 18187635908388114094 11408170 108 12468632808070737049 11578821 258 18196933495394967512 1200032 147 18334859394413441794 12522641 68 18343297055515030463 12539765 74 18059579035753454255 12645989 146 9151164368449535801 12838862 33 18335968818472633365 14040222 383 18335418031855739835 14251764 18 18260544541468204655 14394314 77 18270686368547783617 14849402 71 18413390930465167089 15198563 99 16415214351525719424 15706992 2 18131363999001464753 1577012 14 18341324531005349047 15778101 99 18409731789599820958 16126227 98 18410858759232796499 1768 4 18411706478587883361 17980427 23 17603870056743560350 19302320 297 17822016432317587124 20505436 4 18272082790541785719 20642791 178 17969512669829252252 21033648 144 18334566920336696343 21033648 29 18129367358820434576 21033650 10 15195296287870939739 21298829 104 18410855456060567676 21307412 95 11671767279310227133 21585482 111 18266459815464100585 21756936 100 18413387653473224143 21781055 127 17774441556236658578 23576562 1 16915923240420216861 23729398 52 18051702040512243494 24771293 8 18408041797695033733 3711267 37 18411146830927028020 4073 2 18187367644667833778 4093350 32 17917715660950912510 4169191 19 18408318861740396117 4340502 62 16588308241786474123 4403749 210 18187646887152509211 44280117 145 18057038236496918678 44802255 64 16988842796092499725 5104073 3 18114177531882957411 5385378 56 18261107444799796466 54039377 194 9007054673288971553 5470011 282 14333125308712387776 5718773 13 8934994871737755017 5758199 1 18410573976561523049 5937810 71 17203337672007728825 59682541 52 16773803572218441566 636775 72 18343298188748196736 9896288 288 18115874172856659579 9953998 17 14707209912131588397 9961470 85 18125996307277946552 9962374 69 8213847164206512936 > 574.22 26.89 3.01 1.09 20.52 1.62 -0.07 -27.4 -1.73 -3.29 -0.68 -0.11 -0.55 -0.48 > 1250.235 > 314.2 > 2 5 10 $$$$