70171739 -OEChem-05062420443D 60 60 0 1 0 0 0 0 0999 V2000 2.5743 0.5016 -1.3455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 -1.1307 -0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 1.1114 2.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 3.0703 1.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 2.3511 -2.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2076 -2.5393 0.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 -0.2886 0.6277 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 -0.4196 0.8195 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6346 0.8157 1.5078 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6171 2.0229 0.5682 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9493 1.6484 -0.7614 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5351 -0.6700 -0.5254 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0413 2.7766 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -1.7993 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7343 -2.2797 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -1.1261 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1008 -1.6284 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0466 -0.4711 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 -1.3657 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 -0.9204 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 0.2420 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8755 -0.2592 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9454 -0.9531 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8454 0.9018 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2735 0.4094 0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 -1.2848 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 0.6010 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 2.3891 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 1.4220 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 -1.4487 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 3.0060 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 3.6826 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0248 0.6290 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3112 -2.6662 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 -1.1212 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3695 0.3171 3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -2.9870 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 -2.8164 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 2.7727 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 -0.6097 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 -0.3926 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 -2.1572 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 -2.3475 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 0.0756 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0526 0.2358 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4837 -1.5917 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8458 -1.5063 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1152 0.8039 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4171 0.9317 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4879 3.0817 -3.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9079 -0.9342 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1910 -0.8397 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2075 -0.0913 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6171 -1.7795 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 -0.6936 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5500 1.4719 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8039 1.5875 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3569 -0.2560 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6106 -0.1361 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9499 1.2557 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 36 1 0 0 0 0 4 10 1 0 0 0 0 4 39 1 0 0 0 0 5 13 1 0 0 0 0 5 50 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 M END > 70171739 > 1.2 > 1 31 49 70 42 51 27 22 13 5 45 15 30 55 14 46 17 36 58 69 24 54 57 39 32 71 56 38 29 40 11 60 4 21 34 65 64 43 61 48 67 44 23 16 59 26 41 35 53 7 37 52 63 9 28 20 66 8 68 18 19 62 10 33 50 25 12 47 6 3 2 > 20 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.28 19 0.57 2 -0.56 23 0.06 3 -0.68 33 0.37 36 0.4 39 0.4 4 -0.68 5 -0.68 50 0.4 6 -0.57 7 -0.73 8 0.3 9 0.28 > 14.2 > 12 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings > 25 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 042EBC5B00000001 > 32.3992 > 60.95 > 10162869 55 18273206505407039871 11135609 127 12607103137571887723 12778500 126 18409729573359552218 13150687 139 9222946024277388480 13968360 50 12031792457329862996 15183329 4 14548746123425425379 15419008 145 18269551642255463081 15840311 113 18412828014950338684 17810953 82 18201157745531003913 20715895 44 17775565364483468835 20721686 124 15554450682408616356 20721686 146 16916214628788089568 20812841 46 18200876175870470755 21150785 3 10879988056879974139 21521239 73 11530751554472629160 21774942 28 15984833579968731091 22956985 138 11548948350651847470 2838139 119 18201712952185664597 3472631 163 16773793740716449959 445580 126 17704071773061666427 57359948 33 13326585008283792363 57634706 306 11311184630998099674 58260988 587 16081666590032629652 > 474.29 23.02 2.78 1.84 69.49 1.23 0.54 -0.37 -11.79 -3.46 0.84 -2.15 1.24 -1.47 > 914.422 > 285.8 > 2 5 10 $$$$