70659215 -OEChem-04252400483D 63 66 0 1 0 0 0 0 0999 V2000 4.0527 -1.8150 2.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -0.6159 0.2691 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 1.1739 -1.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 -0.1746 -0.1347 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5359 -1.9025 -0.4192 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7573 -0.4225 -0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9338 -1.4232 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 -2.5421 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7774 1.1176 -0.6226 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4088 -2.5155 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 2.3248 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1719 1.3214 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 -2.2169 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3365 2.0028 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2853 0.8266 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 -1.0710 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 -3.0867 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6145 2.1893 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5634 1.0132 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 -0.7950 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 -2.8107 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7279 1.6946 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 -1.6648 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 -1.3771 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9676 -0.2671 0.6913 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3858 1.0783 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9524 -1.3778 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6321 2.1246 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0134 3.3478 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8664 2.3782 -1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 3.4853 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 -0.1595 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 -2.0160 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 0.2031 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 -0.2296 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6876 -1.6852 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4471 -1.2923 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 -3.3684 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 -2.9498 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8797 1.0801 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -2.1804 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 -3.6062 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 2.3511 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 3.2701 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9776 2.2968 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4941 2.3836 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1777 0.3047 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 -0.3831 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 -3.9819 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7428 2.7155 2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4306 0.6303 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 0.1232 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1644 -3.5031 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7229 1.8394 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3727 -0.3596 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9511 -0.2049 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9879 -1.5488 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9656 -1.1279 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6644 -2.3245 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5351 2.0118 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2153 4.1925 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9467 2.4332 -2.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4308 4.4293 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 2 55 1 0 0 0 0 3 26 1 0 0 0 0 3 30 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 40 1 0 0 0 0 10 13 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 19 2 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 48 1 0 0 0 0 17 21 2 0 0 0 0 17 49 1 0 0 0 0 18 22 2 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 20 23 2 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > 70659215 > 1.2 > 1 151 27 114 125 130 104 126 185 73 3 156 61 173 83 121 136 148 111 80 66 64 36 95 68 92 30 58 170 171 43 186 172 157 74 193 50 164 53 196 10 17 177 38 44 117 129 201 178 115 132 110 142 13 191 65 63 154 16 108 180 97 158 59 14 192 194 47 48 91 128 144 152 37 54 78 39 179 149 35 167 94 184 71 69 190 101 195 12 168 197 163 24 56 4 159 112 57 189 122 93 62 137 145 124 75 174 123 176 162 119 116 77 88 87 155 40 133 141 200 138 118 23 25 6 2 107 198 45 15 33 67 127 182 98 96 5 147 26 102 166 81 72 29 79 90 89 139 51 134 120 140 46 18 100 49 52 82 60 19 86 34 109 181 70 188 106 150 31 41 153 9 199 146 21 169 32 85 113 84 103 76 99 11 28 165 131 20 55 42 135 160 105 183 7 143 22 161 8 187 175 > 38 1 -0.57 10 0.14 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 0.09 24 0.54 25 0.44 26 0.17 28 -0.15 29 -0.15 3 -0.62 30 0.16 31 -0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 60 0.15 61 0.15 62 0.15 63 0.15 9 0.14 > 9 > 8 1 1 acceptor 1 11 hydrophobe 1 2 donor 1 3 acceptor 5 4 5 6 7 8 rings 6 12 14 15 18 19 22 rings 6 13 16 17 20 21 23 rings 6 3 26 28 29 30 31 rings > 31 > 2 > 2 > 0 > 0 > 0 > 1 > 5 > 04362C8F00000001 > 86.795 > 40.597 > 10 15 18187928331631905995 10533779 1 18339065077713637584 10693767 8 10375866368683863622 10816530 90 18343303652562950308 10930396 42 17022618681365711805 10939801 23 18409168805339642709 10981352 41 11097850779527815040 11374522 155 18411985737604588257 11399510 152 16081913842261590496 11408170 253 18059862722923665793 1200032 147 18334294284159665552 12539765 74 18272938219341641190 12895837 130 18272368698636382303 13111901 25 18409169939485055661 13782708 43 10519988179388741418 14251757 52 18341894099835461860 14294032 229 17917990629358845855 14394314 77 18335984276313405780 14565420 104 18040431079916972794 14617042 71 18271249323117496705 14664723 55 18202009802058734944 14790565 3 18335697261260782478 14849402 71 18343300371356240161 15183329 4 12823296810469239524 15510800 12 12252173035487340986 15519825 34 16226342511869364099 1577012 14 18410571820873205622 15840311 113 18333732399273867302 16067689 134 18263652917123902732 16126227 98 18341895195395098107 17852330 31 17604137199873074482 18393751 57 18113617863806678587 18738133 361 18130510717422631529 19302320 297 18260263050034616824 19841028 212 10159699088523867572 2026 5 9295020058596414117 20691028 202 18339074990745089224 20766409 102 18338236098360634375 21033648 29 17702642432840123219 21344244 78 15936700280613951983 21647283 7 17896314723404322473 21895439 516 13254501103086740365 22002106 203 10951510163339371700 22864921 47 11169909515383277240 25025965 108 11530765951262060521 3418910 222 17917715682964202569 3525247 18 17480288407547827120 3711267 37 18201725063012751808 3918712 181 18341324578667338016 3986486 107 17418385700965636292 4169191 19 18409442575608943069 4258327 124 18342740719794777011 4366758 26 18342182120264380209 474113 269 8286201626689856897 54583773 228 18411411852964495031 5874358 3 12757725287364143273 5911458 16 18411703188162860268 6081469 158 11383829356028839345 6328613 192 18411415150581259158 636775 72 18051968414800081728 6712543 237 14923940146186871009 > 622.13 28.8 4.23 1.37 6.64 0.72 -0.21 31.12 -3.34 -3.98 -0.04 -0.63 0.22 -4.01 > 1332.852 > 343.8 > 2 5 10 $$$$