53029025 -OEChem-05062403473D 57 60 0 0 0 0 0 0 0999 V2000 0.6253 -2.1443 -0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2535 -0.9593 -1.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9909 -1.7850 0.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 0.0136 0.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 1.4919 0.1854 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6849 -0.5337 0.5098 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 1.4433 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -0.3676 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 -0.5007 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -0.9220 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 0.3752 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2727 2.0958 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 -0.1946 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 -0.6970 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 2.2431 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9726 -0.6358 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 3.4999 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1196 -0.4427 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 3.6320 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0279 -0.1225 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 4.2619 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.5769 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2865 0.6533 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0860 -0.9328 -1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3801 -0.5468 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 -2.1114 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5611 0.1189 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7472 -1.2633 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7029 -1.3518 3.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3465 -1.0366 -2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4934 -0.8435 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0587 -0.8608 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 0.3030 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 -1.1815 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 -1.4818 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5945 0.1623 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 1.8174 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 4.0139 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6576 -0.3146 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 4.2156 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9800 0.2955 2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2933 0.6721 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 5.3419 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 -2.2672 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1648 1.7333 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2513 -1.0966 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2840 -0.4018 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7972 -3.1891 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3620 0.8344 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7403 -1.7994 2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6654 -1.0793 4.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4714 -2.1231 2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4365 -1.2678 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4748 -0.9250 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2100 -0.2208 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9190 -0.2810 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9740 -1.4477 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 2 0 0 0 0 3 28 1 0 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 39 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 13 1 0 0 0 0 12 17 2 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 25 2 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 29 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 30 1 0 0 0 0 24 46 1 0 0 0 0 25 31 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 53029025 > 1 > 1 29 55 50 23 49 3 7 31 75 72 43 48 41 44 54 68 73 71 53 28 62 69 18 20 15 58 70 38 47 66 52 36 24 14 63 34 30 51 60 64 6 74 25 33 46 5 45 40 35 12 59 32 2 65 9 21 13 10 11 4 19 8 57 27 56 42 22 39 17 67 16 26 61 37 > 44 1 -0.57 10 0.57 11 0.3 12 0.18 13 0.09 14 0.57 15 -0.15 16 0.12 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 3 -0.36 30 -0.15 31 -0.15 32 0.28 37 0.15 38 0.15 39 0.37 4 -0.48 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 53 0.15 54 0.15 6 -0.55 7 0.12 8 0.12 9 0.36 > 7.4 > 10 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 donor 6 13 22 23 26 27 28 rings 6 16 18 24 25 30 31 rings 6 7 12 15 17 19 21 rings 7 4 5 7 8 10 11 12 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 032928A100000001 > 127.7719 > 50.76 > 10050765 1 18051410661392805726 10076449 9 18409446982203067196 102385 1 17690844462762886182 10411042 1 18411134736367142212 10670039 82 16515674517041283511 10674148 151 13839982223230320550 11297750 10 18338503193255276440 11545043 162 17240767341503104913 12166972 35 18131348652756249057 12202916 173 18411135831478567534 12236239 1 17632297899962240375 12342043 65 17315939916470368577 12422481 6 17774730761953534821 12440605 4 17975136440135445457 12645989 146 18339637941078358199 12760667 363 18410293592517061569 13590594 115 18411704288139134161 13782708 43 17532102764082684019 13811026 1 18335134285184090432 14068700 675 17918274268449999201 14150022 121 17203049586754356032 15021287 119 18343587361033353237 15183329 4 18342739637030586191 15198563 99 18187641341268965468 15264996 74 17917140582717397617 15419008 47 17822284691727082693 15439362 3 18122337153991922165 15927050 60 17761776165446696968 16087824 20 18267019450298745229 16126227 98 9006765510737389190 20028762 73 18060700597701201294 20721686 56 18335982064737089697 21033648 29 17532079657659524597 21267235 1 18411140208940954174 21792934 111 18412535518808108272 21792961 116 17968089794514183238 22311459 1 18412262835719097222 23559900 14 18338229500847742819 23569943 247 18341608162204199531 24771293 8 18060142067769981496 249057 25 17775011241125658065 249057 3 18342452686487707079 3178227 256 18335997440561643675 335352 9 18411698819970039702 3383291 50 18260551125717107946 3633792 109 17312822663413675660 4112364 45 12750942390835524690 4258327 124 11239418472166027898 504579 68 13334732488414892243 5219985 9 18342455941666676512 5265222 85 16226625098588937482 58083652 198 18409448107052261449 5969126 39 18340762659046754941 6009941 240 17822571604074120397 6086070 43 18261664995916107947 6691757 9 16630812136508401167 > 625.99 22.48 3.24 1.47 9.49 4.97 0.67 -17.32 2.66 1.92 -0.09 -4.14 -0.77 -0.29 > 1359.526 > 337.6 > 2 5 10 $$$$