6379943 -OEChem-05112403173D 64 65 0 0 0 0 0 0 0999 V2000 -1.8535 2.4022 -1.3535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 -2.1004 -1.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 1.2649 -0.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3073 0.1409 -1.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3451 1.8503 -0.8498 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9968 -0.7514 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -0.3935 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9431 -0.8762 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6493 -0.2164 -1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3757 -1.3141 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2535 -1.4827 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6522 3.2760 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 1.5290 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6928 -1.8298 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 -0.9097 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 3.8488 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 -0.4757 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 0.9467 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 5.3480 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5629 -2.0310 2.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 -1.4188 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 5.9029 2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 -1.1157 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 -2.0696 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6129 -1.8207 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9838 -0.5843 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5445 -2.8276 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3217 -0.3484 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8824 -2.5917 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2710 -1.3521 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 -1.6988 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3896 0.0119 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 0.5312 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 -1.1753 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9772 0.0879 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5120 -1.5955 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 -1.1470 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 0.5521 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3458 -2.2618 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8280 -0.5725 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2439 -0.5552 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8365 -2.2715 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 3.4356 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 3.8202 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1186 -1.0288 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7074 -2.7452 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 3.3141 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 3.6695 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 5.5305 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 5.8851 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5873 -2.2775 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1826 -2.8490 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5948 -1.1230 2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -2.4739 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 5.4053 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 6.9742 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 5.7653 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -0.1532 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -3.1170 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2815 0.2185 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2574 -3.7980 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6239 0.6139 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6218 -3.3732 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3124 -1.1691 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 14 20 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 27 29 2 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 M END > 6379943 > 1.2 > 1 37 12 42 23 35 29 7 26 8 24 21 41 44 2 39 32 43 13 11 19 28 30 34 17 40 33 14 4 38 15 20 6 16 25 36 27 18 3 31 22 5 10 9 > 28 1 -0.57 12 0.3 13 0.69 15 0.62 17 0.03 18 0.62 2 -0.57 21 -0.15 23 -0.15 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.42 5 -0.42 54 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 9 0.3 > 12.4 > 9 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 22 hydrophobe 1 3 acceptor 3 10 11 14 hydrophobe 3 6 7 8 hydrophobe 6 25 26 27 28 29 30 rings 6 4 5 13 15 17 18 rings > 30 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 006159A700000001 > 61.2115 > 45.685 > 11297750 10 18259974986246284973 11409948 41 12180106671606294640 11409948 8 18261386798072966018 11456790 92 18335712646149895099 12788726 201 18194100955545058722 13140716 1 18269549442689271516 13540713 5 17700402870189591735 13673619 4 17894347783307000087 14040221 304 8718833080856973203 14114211 68 17897459504530978028 15064981 194 18123193407937214420 15347590 135 18336250285639813674 15419008 145 18338806624853052905 17852330 31 18199187476977627907 19301679 30 18197783206764585590 20721686 146 12607403299592347059 20771845 171 17241620587621441140 21267235 1 18335417938083981286 21927370 108 18342459201187872289 23569917 315 17677890129389180698 23845131 108 17261032121897311936 2747138 104 18410008811317886114 283562 15 18195514897127522494 3178227 256 18409171030433493031 3383291 50 18040997340963515035 3552219 110 17917713492087354168 4461854 278 18272089409007703022 5104073 3 17979618058859140562 6058803 2 17412729976239295391 9962374 69 18340199813175018175 > 589.82 26.71 5.66 1.58 42.79 13.82 -0.34 -38.58 -20.28 -3.04 -3.22 1.93 0.56 1.61 > 1199.37 > 340.3 > 2 5 10 $$$$