54664514 -OEChem-06181320223D 64 67 0 1 0 0 0 0 0999 V2000 -2.6110 -2.6518 2.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 0.8142 -2.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 -2.9203 1.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 2.2166 2.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 -0.1966 -0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6081 0.8131 0.9418 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 -2.8142 -1.2341 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5791 -0.4378 1.2154 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9792 -1.8619 1.3110 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4081 -0.7234 -0.7689 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3340 -2.0954 -0.0782 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5977 0.6043 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 0.2309 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 0.5301 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 -2.9031 1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 0.9658 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0513 -2.6591 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3556 2.2581 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8938 -0.0856 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 0.5082 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 1.6791 1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1073 0.6506 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5123 1.8038 -1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 1.9499 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 1.3799 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 -3.3186 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 2.8153 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0197 -2.2074 -1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 3.9456 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4333 -2.7278 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 4.4374 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 -0.3609 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 -1.8986 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 -0.8042 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 -2.8096 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 1.5813 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 0.3539 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -3.9123 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 -2.8528 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 1.1757 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1244 -0.5360 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6095 -0.9031 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 2.8678 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7498 2.8821 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 0.0793 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7212 1.0347 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7371 0.0037 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1441 1.4535 -2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2374 2.6034 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 -2.5708 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 1.5304 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 -3.3239 3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 -3.8522 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -4.0419 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 2.5365 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 -1.4854 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 -1.6617 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 4.5481 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7184 -3.4266 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 -3.2456 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1477 -1.8987 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0444 4.1635 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 5.5316 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4432 4.0920 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 52 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 20 2 0 0 0 0 14 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 M END > 54664514 > 1 > 1 14 15 22 10 21 11 19 23 6 20 13 5 7 4 16 12 17 18 8 9 3 2 > 30 1 -0.68 10 0.44 11 0.06 12 0.3 13 -0.03 14 0.57 15 0.28 16 0.06 17 0.57 2 -0.57 20 -0.15 21 0.62 24 0.01 25 -0.15 26 0.3 27 -0.15 29 -0.29 3 -0.57 31 0.14 4 -0.57 45 0.15 5 -0.66 50 0.37 51 0.15 52 0.4 55 0.15 58 0.15 6 -0.47 7 -0.73 8 0.3 > 9.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 31 hydrophobe 1 4 acceptor 1 7 donor 5 16 18 19 22 23 rings 6 6 13 20 21 24 25 rings 8 5 6 8 9 10 11 12 13 rings > 31 > 4 > 0 > 1 > 0 > 0 > 1 > 2 > 03421D4200000001 > 81.1438 > 55.827 > 10165383 225 17623317243272878216 10290309 65 17909278215089279280 10764073 3 14208930869996487749 10930396 42 18193813987827955546 11115154 58 17487048960774388249 11578080 2 18265916794163077499 11763715 3 16056047818423598394 12788726 201 17615978703606901150 13149001 5 18336272219447319939 13540713 4 18263095446841362234 13590594 115 17837782127241601177 13911987 19 18196956399990866446 14068700 675 17773596014841135212 15163728 17 18337392763282089717 15775530 1 18336276724862693579 17980427 26 18045193021848172983 1813 80 17557689279622898527 18785283 64 18335971004684255152 20600515 1 14790759313718462291 20771845 165 18336267924780815172 21927370 108 17838074614741422498 22182313 1 18188507868496089907 22907989 373 17473242753825042340 23419403 2 18267045953512741499 23559900 14 18408608054097740684 3298306 158 18199470038195155980 44802255 64 17906463469617140436 5265222 85 17833560368612649524 552612 73 18191893256133685539 7808743 9 18044928211075921881 9981440 41 18126268968722198344 > 599.55 10.14 5.11 2.09 7.98 0.81 -0.84 4.69 5.48 -7.79 0 0.32 -0.6 4.09 > 1275.391 > 332 > 2 5 10 $$$$