41170177 -OEChem-05062404053D 60 64 0 0 0 0 0 0 0999 V2000 6.5131 -0.7236 0.7537 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 2.1571 1.2024 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 -3.0329 -0.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3623 -1.6067 -0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6641 -0.6045 2.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1628 -0.8783 1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9497 0.4742 -0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 0.4781 0.0429 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3262 -0.9972 -0.7252 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8741 -1.0740 0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 -1.0999 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 1.0819 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 -1.0264 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 0.4664 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 -1.6092 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 -0.7471 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 -1.9968 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -1.8022 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 -0.1354 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5842 -1.3671 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6394 1.1126 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0549 0.9665 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6406 0.8935 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9053 0.0508 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 1.7555 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1985 -0.0463 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8288 1.6378 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6480 0.7260 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6406 1.3656 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7718 2.7833 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8669 3.3408 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2696 -0.5427 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 0.6871 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -0.2031 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 0.8798 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3506 2.1616 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 -1.4088 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2878 -1.2490 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 0.7230 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 0.9104 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 -2.6944 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 -1.4208 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 -1.6499 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 -0.0482 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 -2.1885 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 -2.9748 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 0.8235 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 0.0437 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 -2.0693 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 -0.4501 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 2.1820 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 0.6907 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5671 -0.5661 1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8478 2.4671 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1866 2.2441 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5665 0.7304 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7987 3.3644 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9744 4.3865 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1012 -0.1874 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5877 -1.4473 -0.2674 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 10 1 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 18 2 0 0 0 0 6 26 1 0 0 0 0 6 32 1 0 0 0 0 7 28 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 33 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 29 2 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M CHG 1 8 1 M END > 41170177 > 1.4 > 1 57 44 32 47 60 4 42 18 38 26 77 7 80 8 81 51 36 17 50 62 56 19 28 67 30 39 83 64 72 14 43 82 85 22 24 69 46 76 54 29 41 68 61 35 31 78 34 13 79 9 33 48 2 49 66 45 37 11 84 59 71 12 58 73 75 52 21 23 15 16 70 20 63 6 53 40 27 74 55 5 65 10 3 25 > 37 1 1.5 10 -0.85 11 0.06 12 0.5 13 0.5 14 0.3 15 0.3 18 0.57 19 0.36 2 -0.08 20 0.36 21 0.65 22 -0.14 23 -0.02 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 -0.11 32 0.56 33 0.45 4 -0.65 5 -0.65 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.36 7 -0.36 8 -0.96 9 -0.66 > 9 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 5 2 23 29 30 31 rings 5 6 7 26 28 32 rings 6 10 11 16 17 19 20 rings 6 22 24 25 26 27 28 rings 6 8 9 12 13 14 15 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0274350100000001 > 68.3953 > 61.072 > 10 15 18334858329155796779 10299344 5 14764340519088431111 10391435 84 18334861636951054099 10816530 90 18273213136583376168 11315181 36 18341334419359974977 11828042 226 17917148433136594753 12539765 74 17632026247459568407 12592606 108 10953749915283851209 12664476 115 17894630345374653596 12925494 130 18269271447263590592 13617811 41 18202562887090352904 13811026 1 18260550017973656293 14216079 64 7925915872049207108 14251764 18 18341894104230759861 14537116 161 17132120160793530128 1454969 45 18343022194507749901 14565420 104 18186517696741834858 14849402 71 17989209270022550129 14856354 85 14045729427921935197 14918687 75 17489304240455952343 15131766 46 17971197173868850332 15183329 4 13614527363886279904 1577012 14 18340763840753124430 15840311 113 18261114080492393164 17686467 74 17967817185109626701 20105231 36 11672060857689147741 21585481 104 13542475266974221818 21792934 111 16877656859854854413 22224240 67 18260830384479890323 24771293 8 18411989040117635389 25269216 80 15984247686337262836 3418910 222 17989214733421631745 3711267 37 17346883342808526753 4258327 124 18271250520447332373 437795 160 16877949386647353657 4403749 210 18333729122963192247 444735 82 18041002868950142468 44880568 143 18265056843132645933 45377200 153 14045445800960953629 4625314 4 18409731733559589334 474113 269 10809610524439658232 5109719 28 18411709785068785064 5283156 175 9223236247253212972 59682541 35 18410295835260325243 59682541 52 14907910379630570868 6204607 403 17917159372371312385 9849439 229 18412546535647148870 > 621.95 30.42 2.7 1.32 30.9 0.71 -0.19 12.9 -3.05 -5.38 0.71 -1.26 0.09 0.19 > 1307.208 > 353 > 2 5 10 $$$$