10120522 -OEChem-03282406003D 69 72 0 1 0 0 0 0 0999 V2000 -4.3546 -4.1310 0.8112 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 -3.7550 0.7980 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 -3.9409 -1.0802 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3833 1.8231 -1.0369 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3749 0.1591 -2.4280 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4171 -0.0211 -0.5280 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6317 -1.9692 -1.7248 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 0.5295 2.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1763 -1.5975 0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0711 0.4550 0.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 -1.9407 0.0739 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5011 -1.7914 -0.3185 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9878 -3.0694 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3893 -0.7794 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -3.0247 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -1.0830 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9991 1.2422 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7674 0.2962 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 0.2795 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5318 0.7126 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4376 -0.0405 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 0.8293 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 2.6958 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4245 1.3394 2.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -1.3859 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 2.2701 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 0.8050 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 -1.0670 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 0.6605 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0410 -0.0700 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 -1.9421 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 2.9556 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7983 -1.4437 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 2.9692 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3844 -3.4108 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2763 0.4629 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 4.3419 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 2.2391 -2.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 4.3555 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 5.0417 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4704 -1.4781 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4415 -3.9764 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1633 -3.0400 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 -0.0325 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5503 -0.2912 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9332 -3.5558 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 -3.4770 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 0.9740 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9337 -1.1240 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9051 3.2451 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 3.2534 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 2.7452 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3732 0.3647 3.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 1.7046 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 2.0255 3.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 -2.0920 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3362 1.8687 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -1.4648 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 0.0476 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 1.7115 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 0.3924 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5094 -2.1259 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 2.4518 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 4.8910 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 2.1333 -2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 2.8008 -3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 1.2475 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 4.9004 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 6.1210 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 36 1 0 0 0 0 6 36 1 0 0 0 0 7 12 1 0 0 0 0 7 49 1 0 0 0 0 8 20 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 22 2 0 0 0 0 18 48 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 32 1 0 0 0 0 26 34 2 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 33 2 0 0 0 0 30 36 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 62 1 0 0 0 0 34 39 1 0 0 0 0 34 63 1 0 0 0 0 37 40 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 M END > 10120522 > 1 > 1 16 21 22 29 31 27 24 32 18 11 12 25 5 14 26 8 15 28 30 19 6 23 9 13 17 20 7 3 4 10 2 > 45 1 -0.34 10 -0.48 11 -0.62 12 0.28 14 0.37 15 0.37 16 0.41 17 0.2 18 -0.15 19 -0.14 2 -0.34 20 0.57 21 0.12 25 0.16 27 -0.15 28 -0.15 29 0.3 3 -0.34 30 -0.14 31 -0.14 32 -0.14 33 -0.15 34 -0.15 35 1.16 36 1.16 37 -0.15 38 0.14 39 -0.15 4 -0.34 40 -0.15 48 0.15 49 0.4 5 -0.34 56 0.15 57 0.15 58 0.15 6 -0.34 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.68 8 -0.57 9 -0.84 > 9 > 9 1 7 acceptor 1 7 donor 1 8 acceptor 3 17 23 24 hydrophobe 3 9 11 16 cation 5 9 12 13 14 15 rings 6 11 16 18 21 22 25 rings 6 19 27 28 30 31 33 rings 6 26 32 34 37 39 40 rings > 40 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 009A6D4A00000001 > 156.9933 > 45.671 > 10165383 225 13407080271791151179 10391435 84 18341324561787973874 10930396 42 18189873398277663496 10940486 97 18339090306514330452 11421498 54 11314301737813972446 11621639 179 17460578244237250213 12166972 35 18272083885710628888 12342043 65 17098656579423710432 12608794 3 18269294395479536457 131258 43 18059314131852366788 14068700 675 18130781222719401752 14117953 113 18339360764889235143 14340393 91 18040996211186188460 14955137 171 18343866628407410412 15082195 135 17752485623221145893 15361156 5 17458637725824157614 15392192 29 18200048251818866674 15968369 26 17837748377588900481 15975801 100 16445868589352353765 17492 89 18266462190126587907 18681886 176 18341886385905770330 19319366 153 17478329098899441334 22393880 68 18194413418273310989 23559900 14 18340480162110148337 23576562 1 18041003980892328999 24771293 8 18341338834438837600 249057 3 18408602544076647373 283562 15 18045506310084877890 3004659 81 18409440393470014507 32027 91 18411978083048875800 3504750 166 17975127644649623194 4015057 19 18270953648677828681 4144715 1 18115871978190680371 4280585 95 18410289181991947778 4394409 98 18337392622006598519 4516262 110 8790881852641664987 46939830 39 18187087247875003932 508180 173 18041275457418068713 5219985 9 18337673006388663020 6004065 56 18409448077350941480 6695519 79 17334510782899369913 77296 10 18265334082622314136 > 752.86 16.66 5.73 1.73 3.95 2.23 0.05 -15.31 -6.09 3.79 -0.01 -1.08 1.14 -0.12 > 1643.363 > 415.1 > 2 5 10 $$$$