70498848 -OEChem-04252411413D 44 45 0 0 0 0 0 0 0999 V2000 -0.3036 1.9606 0.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 0.4257 -0.7531 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 -0.6845 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4576 -0.2058 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 0.6898 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -1.1212 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 1.1575 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5873 -1.6072 1.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -1.3871 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 1.1690 -1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -0.6734 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 1.6051 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3996 1.2472 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8354 -0.8310 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 0.2314 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 -0.6383 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8758 -1.7582 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0523 -0.1539 1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 0.9083 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0809 0.7158 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8730 -1.0498 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3412 0.1822 0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7421 -2.1873 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 1.8840 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 -2.5438 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9946 -1.1143 2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5619 -1.8621 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1587 -2.3145 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6066 -1.6405 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7739 -0.7356 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 2.1773 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 0.5430 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 -1.3962 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 2.6696 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 -0.1103 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 -1.1652 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3998 -2.5803 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4152 -2.2308 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9749 -0.2935 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 1.5967 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 1.2429 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3703 -0.6040 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6186 -1.7611 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3993 -0.2505 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 7 12 2 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 70498848 > 0.8 > 2 21 4 22 26 38 36 34 3 46 7 20 32 40 11 12 43 16 33 18 31 14 9 15 6 37 19 27 1 39 24 45 23 17 5 42 35 13 8 28 29 10 41 30 25 44 > 27 1 -0.57 10 0.2 11 -0.15 12 -0.15 13 0.57 14 -0.14 15 0.12 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.55 20 -0.15 23 0.15 24 0.15 3 0.14 33 0.15 34 0.15 35 0.37 36 0.15 39 0.15 4 -0.14 40 0.15 41 0.15 5 -0.14 6 -0.15 7 -0.15 > 6 > 6 1 1 acceptor 1 2 donor 1 21 hydrophobe 3 3 8 9 hydrophobe 6 14 15 16 18 19 20 rings 6 4 5 6 7 11 12 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0433BA2000000002 > 54.7765 > 30.446 > 10 15 15554443020065717674 10319926 262 17203059486495430916 10447042 23 18336261327166962956 10912923 1 18271821154261224713 11796584 16 15357697513219317680 12107183 9 17483136850888712363 12236239 1 18343304786159970861 12403259 118 17131840863016948889 12555020 224 17676489479911708995 12596602 18 17632860819423636186 12633257 1 18272653454693397536 12760667 363 18040716944049085265 12892183 10 16845300388659678789 12954195 1 16226317137181629477 13533116 47 18337110175987639232 13668630 136 18113336440290265723 13862211 1 18186799158743731954 13885169 86 12535048871938370074 13914758 101 18334853893077208677 13955234 65 17968949729004381164 14251764 18 18342459266350684590 14251764 75 13468968602821844618 14341114 328 17918280869735325464 14848160 23 18187080689396430583 14849402 71 17845931957373589752 15081414 286 12103852258785899626 15183329 4 14056993914945488527 15188451 53 18202560696545410535 15788980 27 18113058237888503245 15880784 105 18411985779598758329 17834072 8 15068619396390754101 17857418 61 18412545431454976927 17870717 6 15285359526963451921 1813 80 18260842491786911452 18222031 100 17676205780141860908 18785283 64 15338545176172868403 19377110 9 17346311635068245180 193927 3 17822303357338094748 19784866 240 18333734636946456117 20028762 73 18413669115191279078 21065198 48 18202010944647045305 21315764 119 14996276986060812747 21637258 2 18261386750142477424 22061861 79 17022619797202536367 2215653 11 16660358195098440627 22224240 67 14261351375704680517 22393880 68 13551481400966263968 23402655 69 8502371114162985860 23522609 53 18046943465998439972 23559900 14 15285645438166684565 2767999 5 11455884733478805882 29717793 49 15574713586697731214 3004659 81 17822006531894930878 3014063 24 18409443687203918078 339767 52 18273210933043516135 351380 3 18260830384690607370 4340502 62 15410899565367584550 44062 13 15647345194624815467 465052 167 18260832575545947558 5104073 3 17916880143914671945 559249 180 18410856551994120095 5718773 13 17895464839918780978 59682541 35 16271919471378627618 59682541 52 15502380019779116854 59755656 215 15647041647542339619 59755656 520 11167941364090268429 960060 61 12107785199225595752 > 421.32 17.92 1.76 1.48 2.35 0.07 -0.48 -11.15 -1.72 -0.83 -0.02 0.76 -0.07 -1.76 > 880.767 > 238.7 > 2 5 10 $$$$