71289868 -OEChem-04192406103D 54 54 0 1 0 0 0 0 0999 V2000 3.6049 0.4201 -1.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3515 -1.5227 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 -2.2878 -0.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3503 2.0335 1.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1444 -0.3015 -0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3627 1.4698 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 0.0804 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1972 -0.0252 -0.0481 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8988 1.3888 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9265 1.8948 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8980 2.5499 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7691 -1.4746 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8924 -2.8522 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 -2.8403 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 1.8807 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 0.3636 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8241 -0.3226 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 2.7017 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0170 2.4103 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -1.6406 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 0.0727 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 -1.3768 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 -0.5863 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 -2.0359 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 -0.2328 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 -0.6373 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7781 0.5766 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2543 1.0852 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3574 2.3550 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 0.6563 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 2.1590 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4816 2.7836 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1232 1.1039 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 2.7966 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4558 3.4823 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0575 2.2288 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 -2.0938 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2273 -1.8685 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 1.3722 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 -3.4596 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 -3.2748 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -2.2289 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 -3.8615 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6860 3.7359 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 2.7167 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2556 2.2946 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 3.4294 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8573 1.7993 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 2.4271 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 0.8830 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2029 -1.6963 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 -0.2757 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 -2.8683 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1312 1.7990 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 39 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 54 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 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 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > 71289868 > 1.2 > 7 50 27 135 69 37 150 158 163 92 29 162 30 3 89 9 156 122 136 99 115 153 31 166 90 146 11 125 93 5 61 139 75 54 8 104 34 32 105 110 25 88 134 15 128 66 44 78 58 52 14 26 56 116 2 77 154 38 97 102 85 28 6 55 60 10 96 68 127 121 87 80 83 48 13 137 91 145 120 36 118 107 106 84 126 164 133 19 40 47 140 157 46 4 86 33 114 1 21 79 123 103 160 24 45 112 147 117 159 151 119 70 49 43 130 42 142 57 51 165 138 17 18 152 39 94 72 161 148 62 41 100 65 81 20 111 95 73 101 53 155 23 64 143 67 76 63 129 71 16 74 131 149 98 141 124 132 12 109 113 82 108 59 22 35 144 > 23 1 -0.68 12 0.28 13 0.28 14 0.28 15 0.34 16 0.42 17 0.09 2 -0.56 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.36 39 0.4 4 -0.68 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 8 0.28 > 10 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 3 15 18 19 hydrophobe 4 6 9 10 11 hydrophobe 6 17 20 21 22 23 24 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 043FCC0C00000007 > 77.7222 > 50.764 > 10693767 8 9005900131089406305 11069576 57 14260811438233894244 12107183 9 18188475931747148138 12633257 1 16081375188938539222 12895836 83 17846493755299588791 12895837 130 18200030793320173060 13885169 86 18335144219385573316 14123256 34 9583516542457757060 14251740 57 8646479705301093590 14251751 18 8574705797815574643 14251764 30 9583527503620238016 14251764 75 18410296904153105266 14257110 125 18411135844457719726 14394314 77 18341056220594901233 14429114 114 18339358544265139697 14739800 52 18340200795688203258 15183329 4 15985110721434215538 15519825 34 16226627293849521593 16110190 28 17968097568458023116 18608769 82 18339644572292202299 19438510 23 18334013891346291818 20058555 10 18410572859991936577 20691028 202 18410008879747238248 21049683 118 14784031466656518093 21307412 95 11959720578331110389 21315763 87 11025802015947571758 21401589 2 18040433295624004267 21585482 111 18261672554452290300 21774942 28 17917714561766384072 23559900 14 17911801267757595871 270888 7 18411417297912121170 2748736 6 18409720781762106628 2838139 119 18129937992380742166 3014063 24 8070024458781369808 3680242 22 18113610184731772312 392239 28 15791735234326341962 44062 13 10303821964464673619 44249763 50 17559942394097268914 445580 204 18272369780735752944 5104073 3 17967532363435969714 5385378 56 18187359910090941210 543368 44 18412542098829354631 5718773 13 9151168749115711072 57724786 102 18335413544263988850 59682541 35 18261122881170468347 59682541 52 16845302596974534998 636775 72 18341046441106894280 6712543 237 15285355102772942273 7288768 16 18186238441698876226 7808743 9 18410288142330722362 7970288 3 9079104557897402536 > 464.56 20.71 3.57 1.15 19.47 0.19 -0.01 -19.82 -1.84 -0.72 -0.58 -0.11 -0.43 -0.35 > 931.858 > 275.2 > 2 5 10 $$$$