16189534 -OEChem-04232423413D 49 51 0 1 0 0 0 0 0999 V2000 2.8055 1.3933 -0.7488 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 2.0460 1.3387 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 -3.0311 0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 2.7383 -0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 0.8817 -2.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 -2.6489 -0.3275 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 0.2831 0.2264 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8281 1.5312 -1.0413 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -2.0166 0.4778 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5327 -3.5013 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 -1.7457 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 -4.3974 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 -4.0734 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 -1.1304 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4342 -2.2504 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 -0.7656 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 -0.4874 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 1.3568 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5088 0.9845 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 0.8843 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4658 1.6578 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 1.0895 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4229 1.7118 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7785 3.0126 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1258 2.8498 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1159 3.6275 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -1.7783 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -3.7523 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 -3.7029 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 -0.7027 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3851 -1.9293 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0847 -4.2526 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 -5.4496 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 -4.3068 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -4.6874 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -1.2849 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 -1.3892 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 0.6180 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 -0.3314 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 -0.3117 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7703 -0.9616 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5152 -0.9471 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6861 0.4125 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1989 1.1673 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7814 0.7955 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0752 1.9860 2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 3.5883 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 3.2817 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 4.6822 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 15 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 38 1 0 0 0 0 8 19 1 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 16189534 > 1.4 > 1 53 184 160 63 49 189 132 84 124 81 92 176 181 61 192 164 136 145 169 10 179 76 60 125 122 180 162 144 12 106 123 95 127 150 39 115 8 186 183 45 178 55 74 155 121 112 146 91 69 42 72 130 170 128 110 126 26 43 19 5 177 182 89 13 22 35 70 153 73 29 57 103 80 40 6 139 118 90 71 46 131 133 143 165 2 149 34 96 97 119 175 107 30 111 64 77 47 161 66 9 51 113 94 33 98 27 105 109 16 75 52 3 86 120 21 62 171 36 78 158 167 190 28 191 102 67 174 68 20 116 58 157 159 4 79 148 151 168 56 152 41 156 32 129 142 24 173 140 50 65 25 44 15 7 104 147 31 38 114 54 195 194 163 11 196 166 154 117 82 87 48 135 172 14 101 83 138 18 187 88 37 59 108 23 141 188 134 85 137 185 193 93 100 99 17 > 31 1 1.5 11 0.3 13 0.3 14 0.36 15 0.57 16 0.06 17 0.14 18 -0.02 19 0.17 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.11 24 -0.15 25 0.16 26 -0.15 3 -0.57 38 0.42 4 -0.65 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 6 -0.66 7 -0.91 8 -0.62 > 9.2 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 5 2 18 20 22 23 rings 6 6 9 10 11 12 13 rings 6 8 19 21 24 25 26 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00F7085E00000001 > 42.555 > 40.615 > 10439779 11 18339069484555142808 10937287 8 18411417298038988083 11135609 201 18272941514108220331 11136131 41 18116424843613911322 11720765 8 17340425734861733222 12107183 9 18261944229109280890 12390115 104 18410859884039857534 12422481 6 17676763176407085004 13177829 73 18337953493248348650 14223995 32 18412537700488243664 14251764 75 18270403776630616681 14466204 15 18409447020436039280 14790565 3 18409167723070602930 14950920 106 16081662174332085749 15420108 30 18336253587889635374 15980000 95 17403175898826062842 17913733 40 18263353711946693860 21033648 144 18188202105684464351 21279426 13 18272658943999368038 21860390 5 17839742561254040911 21987440 362 18339365171647052206 23522609 53 17677062364620592388 2838139 119 18272927245810163454 3459 39 18342443859839108536 4144715 1 18334867120996979074 5283173 99 18200595933801977800 581034 39 18260274070023841692 6371009 1 18264198274558008605 7226269 152 18129948987391700600 7288768 16 18113901554965259451 79837 15 18189623911104854683 9849439 229 18411413973918540795 9981440 41 18408046221368969395 > 510.22 15.55 5.85 1.22 7.13 5 0.06 -20.15 -1.64 -4.7 -0.77 0.36 -0.78 -0.14 > 1039.382 > 295.8 > 2 5 10 $$$$