70541795 -OEChem-04262405413D 55 56 0 1 0 0 0 0 0999 V2000 -4.4291 0.8278 -0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0152 -1.3903 -0.7716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5062 2.6608 0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -0.2062 2.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -2.1556 -0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 -1.9933 -0.2951 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0481 -1.4727 0.2768 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6065 -2.0920 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9302 -0.1039 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9322 -3.3472 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 -2.5758 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 2.1291 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7784 3.0928 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 2.6882 -0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4566 1.7822 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 -0.0085 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 1.2240 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 1.4450 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 0.3287 1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 0.5496 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 -0.9414 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2146 -0.4930 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 -1.4289 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 0.8623 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5738 -1.0094 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8449 1.2818 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8743 0.3460 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 -1.3013 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4366 -2.1885 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 -2.7551 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -1.1055 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 -0.1363 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9272 0.2274 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 -3.6858 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7215 -3.2882 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 -4.1160 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 -1.9830 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 -3.6285 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4979 -2.4852 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3050 2.4715 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6594 2.1037 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6954 -0.7355 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 4.0956 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 3.1280 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 1.7110 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 3.4254 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 1.4911 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 1.8778 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 0.2984 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -2.4905 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 1.6212 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 0.1421 3.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3755 -1.7379 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0795 2.3371 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9097 0.6727 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 42 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 19 1 0 0 0 0 4 52 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 18 20 2 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 70541795 > 1.4 > 1 50 5 36 17 46 34 7 47 40 55 60 37 53 57 2 27 45 26 48 15 64 58 11 24 43 3 52 41 33 8 42 16 10 23 56 44 62 63 59 9 22 14 51 13 39 6 28 30 29 20 12 61 19 4 21 25 38 31 49 18 54 32 35 > 32 1 -0.56 12 0.28 14 0.28 15 0.08 16 0.09 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 -0.15 21 0.4 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.36 4 -0.53 42 0.4 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.45 53 0.15 54 0.15 55 0.15 7 0.28 9 0.28 > 11 > 10 1 1 acceptor 1 10 hydrophobe 1 11 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 6 15 16 17 18 19 20 rings 6 22 23 24 25 26 27 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 5 > 043461E300000001 > 78.2581 > 50.75 > 11014199 57 17836080448372202223 11756154 5 17823708640894725531 12467345 10 18333454239885392756 12788726 201 18261385642083126603 12838862 33 18335688409507459997 13402501 40 18343585127302517991 13631057 29 18411979165539026113 13947920 75 18260261949646964771 14251757 5 18334858341998780219 14394314 77 18338241458348691265 144659 39 18131070420310944684 14765038 42 18129117632025964593 15183329 4 18408884044654974066 16110190 28 18341622533554102801 17349148 13 15791739568312652092 17980427 23 15195025884397038507 18608769 82 18342454877105552936 20511986 3 17314220077714902169 21236236 1 18410856551055129743 21796203 349 17901145002945409185 23402539 116 17894636950337983384 23559900 14 18342449391968345921 350125 39 18339927112831790924 397830 11 18130212848892133840 4325135 7 18333734606797730556 445580 160 18271814484361513878 4573279 73 18119817052061058316 5104073 3 18339912741802484768 5171179 24 18129090306932564792 5283173 99 18410293588554650808 552612 73 18130217281129818680 7495541 125 18202562878394565552 > 526.3 15.37 3.49 1.17 12.5 0.03 -0.27 3.63 1.04 -5.58 0.76 -0.3 -0.08 -0.09 > 1089.978 > 300.4 > 2 5 10 $$$$