46266386 -OEChem-04202402303D 58 61 0 0 0 0 0 0 0999 V2000 1.2133 1.4445 1.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 1.0929 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3631 -0.0623 1.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2272 -0.9036 1.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -0.3745 0.6021 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 -1.0201 -0.8706 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 -0.8041 0.6278 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5497 0.1468 0.9485 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 -1.5604 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 0.0711 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4799 0.9563 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 0.4563 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 -0.0442 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -1.8604 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 0.5040 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 -2.4408 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 2.2659 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2624 -3.0315 -1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 3.1231 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2938 0.4752 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8380 1.3613 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 -3.6037 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6775 2.6708 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1762 -3.9004 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 4.5231 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8116 0.4504 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1112 -1.4090 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9792 0.0397 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 1.1588 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2232 0.3374 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1321 1.4565 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8883 -2.8416 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2998 1.0456 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6006 0.2768 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 -0.9143 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 0.7560 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -2.2627 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 2.6195 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 -3.2705 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8446 1.0917 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -4.2775 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5410 3.3296 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 -4.8042 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 -1.3870 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -0.3681 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 4.5613 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 4.9118 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 5.1933 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9275 -0.5131 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 1.5096 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1919 2.0082 -2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2320 1.3104 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8408 -3.2980 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2085 -2.8755 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 -3.4075 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7408 1.3618 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7023 -0.2033 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4011 -0.1183 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 20 2 0 0 0 0 3 30 1 0 0 0 0 3 34 1 0 0 0 0 4 27 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 7 44 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 45 1 0 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 13 20 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 24 1 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 32 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 31 33 1 0 0 0 0 31 51 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 52 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 46266386 > 1 > 1 49 74 79 26 52 39 147 156 108 90 11 162 113 151 119 35 46 150 132 148 117 67 146 33 101 37 61 106 59 107 80 115 88 135 20 83 60 176 123 142 161 15 172 86 145 167 111 109 166 140 175 64 41 120 170 164 94 143 5 105 29 110 155 71 82 65 10 136 63 169 139 77 124 157 34 134 78 116 57 91 31 127 81 133 154 131 45 92 27 87 66 173 100 171 159 163 62 128 95 21 9 141 126 104 158 28 103 2 93 102 58 48 4 50 99 121 165 32 137 22 24 125 51 44 122 47 98 54 174 130 72 12 14 85 129 3 55 13 84 114 118 153 152 38 89 53 112 144 96 8 6 18 56 40 25 76 36 7 70 69 73 19 138 16 42 168 149 30 160 43 97 17 68 75 23 > 47 1 -0.57 10 0.36 11 0.09 12 0.63 13 0.36 14 0.18 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.12 27 0.57 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 0.06 33 -0.15 34 0.28 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.37 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 6 -0.63 7 -0.55 8 -0.55 9 0.12 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 11 15 17 19 21 23 rings 6 26 28 29 30 31 33 rings 6 5 6 9 10 12 14 rings 6 9 14 16 18 22 24 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 16 > 02C1F81200000001 > 122.8524 > 55.853 > 11135926 11 18131343078310601055 11719270 70 18272931596427872579 11991303 11 18340768260043045607 12107183 9 18410567371799088538 12128747 34 16951118444431744306 12422481 6 18113336439888975893 13150687 139 18272384082860752710 13540713 5 18195517324222199910 13583140 156 18041573537180535106 13911987 19 18200890576895554473 14117953 113 18343304739374195558 14767858 380 17775006795475856097 15131766 46 17607255539208741772 15183329 4 16272214102462638509 16728300 4 17754155515386123330 19301679 30 17899683567820269122 19302320 297 18410014346923952389 19319366 153 18060134306722153047 20157964 124 18409451388391126240 20511986 3 18270674411505640832 20715895 44 18413671318466348884 20721686 124 18335978662854543919 21781055 127 17489044673389363618 22149856 69 17560537105597692907 23569917 315 18131356275923156518 249057 3 18411700998425442772 27425 322 17968939832950461200 2838139 119 18261104184486868493 3044373 193 18259990370412209624 3178227 256 18411698759940607139 4017518 198 17703793605537413518 4340502 62 18130787841242873311 4625314 4 18259982683296326057 6058803 2 18050272972196413758 6371009 1 18272650121498609072 6898599 12 17909555291444284436 > 656.3 21.96 4.19 1.41 38.26 0.76 -0.09 -9.85 5.72 -7.43 -2.56 -0.12 0.58 -1.78 > 1429.906 > 354.3 > 2 5 10 $$$$