70508814 -OEChem-03292406383D 65 69 0 1 0 0 0 0 0999 V2000 -3.7308 1.6476 1.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3541 -2.6924 -0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7050 -0.2684 -0.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 0.6763 0.5258 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 0.7456 0.3163 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 -0.3946 0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 2.0137 0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0925 3.2827 -0.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 -0.3644 -0.1331 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2277 -0.3868 0.3756 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1994 0.1283 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1416 -1.4992 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6393 -1.7567 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0989 0.7486 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6561 -0.3591 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 -0.3923 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 1.7204 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 -0.5337 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 1.9794 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0638 0.6320 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5648 -1.3248 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 0.7923 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3804 0.6574 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8813 -1.2995 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2892 -0.3084 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5403 -0.3565 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 2.0156 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 0.8618 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -1.5332 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 0.8894 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6733 -1.5140 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3504 -0.3015 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8005 -3.2510 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2281 -0.2544 -1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2829 -0.7209 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1893 0.2516 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3894 -0.3224 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2421 1.2145 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -1.2232 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5739 -2.4041 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8313 -2.4852 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0443 -2.1644 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9434 -0.1509 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 -1.3494 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7154 1.3817 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 2.6458 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -1.3074 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 -0.8752 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 2.7492 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 2.3700 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3889 1.4088 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2794 -2.1014 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6994 1.4313 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5899 -2.0497 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3147 -0.2878 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7683 -2.4921 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1887 1.8219 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9946 3.3946 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 4.0841 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -4.1825 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9486 -3.4758 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4891 -2.5669 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9251 -1.1552 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8908 0.6389 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3195 -0.2339 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 31 1 0 0 0 0 2 33 1 0 0 0 0 3 32 1 0 0 0 0 3 34 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 6 22 2 0 0 0 0 6 26 1 0 0 0 0 7 22 1 0 0 0 0 7 27 2 0 0 0 0 8 27 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 24 2 0 0 0 0 21 52 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > 70508814 > 1 > 3 113 133 154 75 7 57 45 93 95 58 84 145 157 170 117 163 132 167 46 129 106 169 14 31 2 89 77 161 151 67 64 26 178 56 156 122 126 76 94 141 47 35 86 175 109 160 55 100 144 66 104 140 115 53 79 39 172 98 40 146 87 23 111 69 51 143 70 162 125 71 60 116 27 101 108 80 33 78 182 61 72 124 49 165 12 37 131 139 130 42 168 65 123 121 34 73 52 43 112 68 10 127 16 107 171 153 82 136 20 142 74 24 11 164 138 99 137 25 181 114 48 147 174 96 17 88 177 149 158 128 9 54 1 85 102 134 103 135 19 59 90 110 22 118 21 50 173 159 179 166 152 62 41 91 150 105 36 13 119 5 180 15 38 92 18 63 44 30 4 81 28 83 120 29 6 176 32 97 8 148 183 155 > 39 1 -0.57 10 0.14 14 0.57 15 -0.14 16 0.3 17 0.3 18 0.37 19 0.37 2 -0.36 20 -0.15 21 -0.15 22 0.72 23 -0.15 24 -0.15 25 -0.15 26 0.31 27 0.41 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.08 33 0.28 34 0.28 4 -0.66 5 -0.84 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 59 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.06 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 8 donor 4 5 6 7 22 cation 5 9 10 11 12 13 rings 6 15 20 21 23 24 25 rings 6 26 28 29 30 31 32 rings 6 4 5 16 17 18 19 rings 6 6 7 22 26 27 28 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0433E10E00000003 > 138.7061 > 50.784 > 10 15 10015865384172613325 10162869 55 18411700989508681464 10299344 5 18131353025180259259 106641 1 10807934873509364109 10677351 14 18260835954830394470 11297750 10 17846488236995322713 11408170 108 16845586283252936767 11534866 41 14261360137681162220 11672396 167 18265330617359699186 11719270 70 18130788957871281151 12082328 90 18411413982893941693 12089408 11 18271528610984610657 12522641 24 17346873486485881680 12522641 33 15647049361124165051 12592606 108 18342458123140369073 12664476 115 17385719210018738644 12758862 11 18260546767068756353 13740195 50 10663814183775457821 13811026 1 18408882949517135977 13974486 27 17676770985444737845 14040221 8 18113341886061124877 14117953 113 18059582399271736726 14344974 52 15213308568576123677 14400156 413 18341043141992489824 14617042 71 9078822005106063834 150020 25 18113617906919245299 15064986 266 18408889525655794153 15183329 4 18259984859794985593 15198563 99 17095802118743101541 15247644 1 16630529535295282886 15320294 125 17561079220005411212 15510794 2 18187646942343466955 15773216 30 16951115171519752435 15840311 113 18114180886542396981 15890870 6 18408324384557252630 16728433 110 17846774139312479928 16728433 281 17242156956687295901 1754911 235 18113893867527323647 1818759 1 17846501426242814471 19315958 150 18338516473077319144 19841028 212 18261388919434038522 2026 5 18199749154592276182 20771845 140 16559030468116919902 21267235 1 18343868822313006161 21792934 111 18202274818816220080 21792938 131 18187916228108430202 21792961 116 18411700985514297305 21792965 169 18340503225826623493 22224240 67 12679463088664498437 232437 2 18412826902738392847 23576562 1 15647914759044481175 249057 3 17458346373087213015 28498 318 18409446986202557151 3092352 35 13839981123476457521 335352 9 18412265046956932415 3711267 37 12613036067712944519 4073 2 17896323690989601306 4112364 45 11455592323547340586 42767 2 18409445878427971535 439807 62 18413952793221623872 4625314 4 18260829324012896943 5028188 123 15719396174787958699 5219985 9 17203610402499421025 5470011 282 18186804699103454820 58083652 198 18272939357549821961 59682541 35 10879992480585032013 6081469 158 18113898247359984237 6201320 82 15865454067367373319 6691757 9 15769783502823593031 9663363 56 18413669120150007296 9953998 17 11239995668931950261 9962374 69 17632004334457178909 > 657.19 36.93 2.44 1.03 29.5 0.18 -0.18 15.14 -12.84 -5.11 0.59 0.47 -0.04 0.31 > 1428.514 > 358 > 2 5 10 $$$$