70862039 -OEChem-05072414413D 49 53 0 1 0 0 0 0 0999 V2000 -4.1381 -1.0980 2.7141 I 0 0 0 0 0 0 0 0 0 0 0 0 -5.3339 0.9592 -0.1203 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 -2.1565 0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 3.4436 -0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1083 -1.1445 -0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2050 -1.4276 -0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4979 1.6342 -0.1686 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -1.1871 0.2882 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 1.1861 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 2.3062 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 0.2890 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1092 0.0027 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 0.0301 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1412 1.1665 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 1.3336 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -0.5200 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 2.2498 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 -0.8640 0.6199 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8031 -0.0536 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 1.9230 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8653 2.4327 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 -1.2129 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 -0.3750 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.1386 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5144 3.0556 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 -2.4096 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8489 -1.3525 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 -2.4874 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 -2.0926 -1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3019 -3.4923 -1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 3.0977 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 2.7204 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -1.5692 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4630 2.4830 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 2.6170 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 2.2596 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 3.1721 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 0.7240 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 3.3030 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 3.9824 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2481 2.3970 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 -3.3146 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5964 -3.4406 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3937 -1.6812 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 -1.4981 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 -3.4823 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1518 -4.1340 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -3.9479 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5605 -0.5473 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 17 2 0 0 0 0 5 23 2 0 0 0 0 6 27 1 0 0 0 0 6 49 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 33 1 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 26 1 0 0 0 0 24 27 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 28 43 1 0 0 0 0 29 30 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 70862039 > 0.8 > 1 > 32 1 -0.19 10 0.44 11 0.08 12 0.34 13 -0.14 14 -0.14 15 -0.12 16 -0.15 17 0.62 18 0.67 2 -0.43 20 0.42 21 0.14 22 0.31 23 0.66 24 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.28 3 -0.56 33 0.15 38 0.15 4 -0.57 42 0.15 43 0.15 49 0.45 5 -0.57 6 -0.53 7 -0.47 8 -0.62 9 -0.14 > 3.8 > 12 1 1 hydrophobe 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 acceptor 5 7 9 10 11 12 rings 6 19 22 24 26 27 28 rings 6 2 13 15 18 20 23 rings 6 7 11 13 15 16 17 rings 6 8 9 12 14 19 22 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 043944D700000001 > 94.3946 > 61.145 > 10622 236 17842540006424254575 11524674 6 16917062235687373831 11578080 2 17774141526932469161 12107183 9 18051698741480559473 12236239 1 18202003235022084290 12633257 1 17632307782476136987 13140716 1 18336275535051062593 13533116 47 18410295830622622096 13544653 18 18261401073847957545 13690498 29 18264221231527269852 14117953 113 18272369737865344839 14347332 77 18335698312815522564 14950920 106 17489591190059374019 15196674 1 18408324392983065785 15250474 111 18342449387356965038 15361156 5 18187092753743514732 15537594 2 18267320891680641695 15788980 27 18335143098082338099 15927050 60 18052257586489237044 17349148 13 17821727269042954128 17492 89 18335142011498044186 17844677 252 18411987948715660488 17857418 61 18410292501906832122 1813 80 17240202144448786589 18681886 176 18413102849859877426 18927931 339 18336836311803584543 20028762 73 18343018887589323150 21133410 171 17544417246579394307 21267235 1 18335710420259615267 21792934 111 18410008824050138785 221490 88 18333740104561422416 22393880 68 17822845390547784876 23522609 53 18120689905427642932 23559900 14 18336259068262520104 24771293 8 18340758352423483416 249057 3 18336827477135276853 3004659 81 18113053831194009224 335352 9 18335981961816143333 338550 245 18408888438543453718 350125 39 18409168792760514028 4015057 19 18409721890074970961 4073 2 17895203215921696624 4214541 1 18336548209481456352 463206 1 18338800129559663019 5104073 3 18408891728124594392 559249 180 18337107870032838615 67856867 119 18411416237392867672 70251023 43 17833824246986814347 9709674 26 18259991499862027664 > 590.01 14.73 3.63 1.28 7.66 0.6 0.6 -6.3 1.07 0.96 -0.92 -2.22 -0.96 -0.69 > 1302.536 > 326.3 > 2 5 10 $$$$