16419785 -OEChem-05092409563D 54 57 0 0 0 0 0 0 0999 V2000 -2.6770 1.6184 -0.6245 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6669 1.4106 -0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 1.9608 -0.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7565 -2.6259 1.5067 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9597 -2.1767 -0.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1520 0.9358 1.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 0.2765 -0.7015 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3137 -0.5508 -0.3726 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 -0.1861 -0.3943 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 -3.1221 -0.7063 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8140 0.3621 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7633 -0.7489 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4191 -0.1599 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2913 1.1675 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4224 2.1323 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 -0.8219 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7302 0.9201 1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2194 -0.2169 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 1.1816 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 -1.1210 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8903 0.8454 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 -1.4743 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1237 0.0300 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 0.7764 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9468 -2.2124 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 -1.0152 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6073 -0.0582 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9599 0.0301 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 1.1634 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2386 1.6793 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7238 -1.4450 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0463 -1.3281 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 2.7223 -1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4205 2.8246 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7312 1.2976 2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4205 1.7618 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9780 0.1524 2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3443 -0.5736 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4220 -1.0487 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9847 0.5529 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 2.2213 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 1.0755 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 -1.7930 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 -1.2613 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6855 1.5248 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 0.9905 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 -2.5021 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -1.4185 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 -1.1312 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8508 -4.1145 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 -2.8304 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5788 -0.6316 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 1.5554 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0446 2.5253 2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 24 2 0 0 0 0 4 25 2 0 0 0 0 5 26 2 0 0 0 0 6 27 1 0 0 0 0 6 30 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 49 1 0 0 0 0 10 25 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 23 2 0 0 0 0 16 25 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 16419785 > 1 > 1 63 68 50 4 43 93 82 36 71 80 86 42 51 58 16 45 25 61 19 87 66 32 72 33 8 57 17 35 53 6 64 56 7 91 59 11 81 84 27 77 28 23 55 9 10 29 44 47 70 40 54 65 62 14 21 38 52 85 74 78 24 75 92 48 41 79 76 3 39 67 49 30 31 83 46 90 15 69 20 37 73 22 88 34 12 60 26 5 13 18 89 2 > 34 1 -0.08 10 -0.8 11 0.28 12 0.18 13 -0.18 14 -0.14 15 0.46 16 -0.09 19 0.3 2 -0.56 20 0.3 21 0.3 22 0.3 23 0.1 24 0.69 25 0.72 26 0.71 27 0.05 28 -0.15 29 -0.15 3 -0.57 30 -0.01 4 -0.57 49 0.37 5 -0.57 50 0.37 51 0.37 52 0.15 53 0.15 54 0.15 6 -0.28 7 -0.66 8 -0.66 9 -0.49 > 8 > 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 3 11 17 18 hydrophobe 5 1 13 14 16 23 rings 5 6 27 28 29 30 rings 6 2 11 12 13 14 15 rings 6 7 8 19 20 21 22 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 00FA8BC900000001 > 82.9504 > 60.96 > 10 15 18408884044933996504 10299344 5 13840268082683143529 10835480 77 18272084981317237412 11135926 11 18113606885606629822 11315181 36 17703789215921787649 12082328 90 11963657920669134386 12516196 113 18272369763302942396 12616971 3 16877947157053100054 12838862 33 18187632605779393655 13383668 362 18120378906871314449 13668630 136 13767923507963452440 14251764 18 18411139138518255485 14394314 77 18334575699033850329 14849402 71 17846494876455254792 14933364 13 18343299267464657536 15021287 119 17312829286069006869 15183329 4 18040721346369445247 15247644 1 15285359526963758505 15461852 350 17131547336197897527 17093844 174 18187645778829550005 18603816 31 15285646542595759401 19315958 150 18272938201944986822 2026 5 12324503322080570504 21033648 29 18058432349116989138 21095123 145 15339113581447054661 21130935 74 18340489962993954458 21315759 40 14345800434952836337 21792934 111 18334293167590344893 22122407 14 16917073295059193616 22224240 67 18343580750656951558 23559900 14 18341324573918339113 249057 3 18260267468669604853 335352 9 18333454252954872327 3383291 50 18040724679813064163 34797466 226 17418377970118929804 4073 2 18260831544590350898 4093350 32 17846781776587160830 4339292 15 16805609222616943435 4403749 210 17987789865046259614 504579 68 10879996843480851864 5104073 3 18117004475051264585 5364581 5 18266171932406227384 5758199 1 18131069338015946262 59682541 35 18412263960340736713 7226269 152 18201157664005902881 9953998 17 18410568522565006496 9962374 69 18041844038294362149 > 571.96 25.85 2.33 1.15 19.51 1.16 -0.4 -6.04 -9.37 -1.02 0.05 -0.11 -0.22 1.6 > 1219.706 > 320.4 > 2 5 10 $$$$