42051923 -OEChem-04192418393D 61 64 0 1 0 0 0 0 0999 V2000 1.9422 -0.4480 1.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 -2.3836 -0.7723 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1961 1.8778 0.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 -0.3268 0.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -1.3580 0.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0169 -2.6061 -0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 0.7941 -0.6469 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0394 1.7504 -0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3415 1.3539 -0.8214 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7675 -0.1410 -0.6626 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1170 0.7391 0.6408 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6948 -0.5831 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 -0.3782 0.2083 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5537 -1.0483 -0.3461 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1421 1.9094 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6437 1.9059 1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 2.3616 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 1.4328 -1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1896 0.5406 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 1.8834 -0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 -1.8519 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8354 -0.1037 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 0.8025 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9282 -2.1175 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4887 0.1955 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9512 -1.1181 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 -0.5230 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4442 -1.4596 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8872 -1.1000 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 2.7493 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 1.4780 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -0.4415 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -1.3357 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 -0.5666 -2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 -1.0836 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 1.0719 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 2.8366 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 2.8639 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 1.7814 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 3.3239 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 2.5680 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 2.4110 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2933 1.5877 -2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 0.7922 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8263 1.8087 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5510 2.6422 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 -2.5383 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5849 -2.1226 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 -0.7965 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7555 -0.2180 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 0.9098 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -0.3161 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8980 -2.0920 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2596 -3.1171 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 -2.9364 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2522 0.8673 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 -1.0207 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 -1.1401 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9998 -0.4696 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4731 -2.0122 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2577 -0.5845 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 52 1 0 0 0 0 2 14 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 42051923 > 0.8 > 1 26 37 66 62 39 19 69 41 67 27 40 36 18 48 14 38 52 3 45 24 10 2 42 11 61 68 7 32 64 16 51 55 5 30 15 13 21 33 54 25 20 59 28 17 22 60 34 63 70 35 12 23 47 65 44 58 31 9 46 29 6 57 4 53 56 8 50 43 49 > 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 > 5.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings > 29 > 7 > 0 > 0 > 0 > 0 > 1 > 10 > 0281A95300000001 > 98.4752 > 56.011 > 10 15 18267854146884728960 10076449 9 18272938224189560136 10319926 262 18339629062658537104 10366900 7 15140676981781277669 11456790 92 18060150851421194995 11524674 6 17275102838295699295 11578080 2 13685187361969148418 117089 54 17897740991949732219 12011746 2 18334006190564510943 12035758 1 17561077008413517030 12166972 35 18411139159988109329 12236239 1 17749107802814193845 12633257 1 16773797047134457333 13009979 54 18260275152540645069 13140716 1 18053100915854600719 13288520 33 18335138678808975317 13402501 40 18413108363922989703 13540713 4 15696054487422639660 13540713 5 14853265647672412476 13673619 4 18410575093474988448 13685833 64 18412826885078339298 13690498 29 18260263032026351964 13782708 43 18342735234451678975 14251764 18 17704071815710256032 14294032 229 17024012767784437509 14341114 176 18409448124173887225 14856354 85 16805329881094318122 14955137 171 18411701018956416972 15183329 4 16732702736307570506 15510800 12 17773603716024297398 17349148 13 16917068901386757185 17492 89 17976260463316308203 17980427 23 11383818377422699848 1813 80 17530958095189518764 18335252 98 18411419523527840554 18681886 176 18040995163525228380 20567600 75 18410854326710515638 21033648 29 18129361813627856473 21267235 1 18187087273871432683 21304304 249 18336829788281421279 21623969 137 17917993846109346182 21682296 61 18272093747140104846 23522609 53 18122658077990188284 23559900 14 18261669380803501109 23569917 315 18341899657999300199 2838139 119 8646479701217129210 3004659 81 17967248719384151120 335352 9 18334289847933455573 3383291 50 18343860013736664730 34797466 226 17385725845959527444 350125 39 18411138030358540863 437815 12 18272370871198425930 465052 167 18201721756378140892 5104073 3 18342729703019261416 5265222 85 18411423951496815262 5718773 13 18341046441143817439 59755656 215 18334292050550525615 > 561.59 15.71 2.53 1.24 13.67 0.14 -0.15 10.97 -0.12 -0.12 0.06 0.08 -0.42 1.06 > 1199.214 > 308.8 > 2 5 10 $$$$