70885252 -OEChem-04182419033D 45 48 0 1 0 0 0 0 0999 V2000 4.2710 0.4966 0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1817 -0.8350 -1.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0296 -1.2944 0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6582 -0.4525 0.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 1.3621 -0.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 -0.0553 -0.6376 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 1.1679 0.4648 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 -1.2201 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 -0.7847 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 0.9434 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0319 0.4871 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 0.0429 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 -1.4289 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 2.0926 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 1.3419 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4204 -0.7641 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 0.5409 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 2.2816 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 1.5120 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 -1.3690 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4105 1.1794 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8060 -0.7019 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6676 0.5719 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 -0.5893 0.8811 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6397 0.5325 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8591 -1.9560 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4897 -3.1018 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 -2.0970 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 -1.3802 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3528 -2.4248 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 2.8862 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 3.2258 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 1.4507 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9037 2.4927 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7962 -2.3668 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 2.1778 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5341 1.1026 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9247 -0.4828 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -2.0310 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 -2.0757 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 -3.0648 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5822 -3.0715 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1602 -4.0619 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9390 -2.1745 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8863 0.3760 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 12 2 0 0 0 0 3 22 1 0 0 0 0 3 44 1 0 0 0 0 4 24 1 0 0 0 0 4 45 1 0 0 0 0 5 25 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 70885252 > 0.8 > 1 63 26 9 20 62 68 37 28 25 7 66 51 10 21 43 46 61 32 5 14 22 18 4 27 67 69 34 40 49 59 44 31 2 33 39 54 48 56 15 12 13 38 24 60 6 53 16 58 42 19 52 57 35 47 36 23 45 30 41 64 55 17 65 3 50 29 11 8 > 32 1 -0.43 10 0.08 11 0.34 12 0.62 13 -0.15 14 -0.15 15 -0.12 17 0.31 18 -0.15 19 0.42 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.34 25 0.66 3 -0.53 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 4 -0.68 44 0.45 45 0.4 5 -0.57 6 -0.47 7 -0.62 8 0.44 9 -0.14 > 5.2 > 11 1 2 acceptor 1 27 hydrophobe 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 5 6 8 9 10 11 rings 6 16 17 20 21 22 23 rings 6 6 10 12 14 15 18 rings 6 7 9 11 13 16 17 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 04399F8400000001 > 64.3349 > 56.048 > 10 15 17632294609811530904 10299344 5 18408605872776573912 10939801 23 18201154460229507072 11456790 92 17774735237931833411 11578080 2 11382463728132568155 11646440 116 16988571229283762473 11719270 70 18059860553785228750 12236239 1 18408324397367567456 13533116 47 18333731308884826264 13617811 41 14201396071462108846 13668630 136 16732704969458462435 13685833 64 17821445759911967074 13782708 43 17676206879089025011 13914758 101 18040431067142398501 14251764 18 18341614840724395829 14767858 380 10737287956630874418 14849402 71 18340490087611426712 15131766 46 17318178577426117189 15183329 4 18271816734454800181 16728300 4 18192700164609532262 1813 80 17748829584329717444 19301679 30 18340206268251790102 1979834 28 17346320363259533662 19841028 212 18115020802453323946 20157964 124 10879995766288066108 20165401 70 18408880707819306546 20554085 129 16056595426447831207 21033648 29 15338838629576191592 21130935 74 18412544331463762810 21150785 3 9367343734711105059 21267235 1 18411420580084618102 21344244 181 17458346317242557474 21365058 113 16443071603294897396 21792934 111 17987800692014701741 22224240 67 16200431385766860476 23522609 53 18192743152557890116 23559900 14 17896320388529125721 23569943 247 17823411591770702242 3004659 81 18341625840658322556 335352 9 18200879586184812725 3472631 163 9151164386177882136 350125 39 18272655675213225177 3545911 37 17917437548870245053 3680242 22 18411989048474896194 397830 11 14691992752179663758 406291 66 17315056776953782162 4072396 5 17917994979737865788 4073 2 18118406374457865040 4093350 32 15625954092547766926 5104073 3 18059018426999891977 513202 73 17895189944251614900 54039377 194 18262798451134907354 559249 180 18412261740475653521 59755656 520 18040995198338835955 6081469 158 18113613509263033797 > 516.34 21.25 2.28 0.97 5.33 0.53 0.02 9.63 -6.91 2.72 -0.36 0.38 0.19 -1.95 > 1141.69 > 277 > 2 5 10 $$$$