53383172 -OEChem-04262423223D 61 65 0 1 0 0 0 0 0999 V2000 -1.1913 -0.4516 1.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 0.8250 0.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1454 -1.6036 1.3094 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9529 5.7074 -0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -0.6486 -0.5799 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 -0.0718 -0.3173 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 -2.3336 -0.1356 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 0.2195 -0.8066 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0567 1.6846 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 -1.9353 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 -0.1298 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -0.2208 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -2.7526 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -1.1586 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 2.1914 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6992 2.5296 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 -2.4152 -2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 -0.3286 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -4.0340 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9743 0.6666 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2374 -1.5766 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1054 -0.7355 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 -3.6923 -2.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 3.5432 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 3.8814 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9064 -4.5031 -2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 4.3882 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1878 0.4138 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4509 -1.8296 1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7482 2.0142 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -2.6634 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 0.4252 1.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4261 -0.8342 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6582 0.2599 2.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 -0.9903 2.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 6.1587 -1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 0.0777 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8462 0.5246 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 1.5460 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4645 2.1936 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1585 -1.8438 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7915 -4.6746 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 -4.0542 -3.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 3.8705 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 4.5353 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9649 -5.4972 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9588 1.1775 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6506 -2.7962 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 2.4933 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6143 1.9328 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5984 2.6838 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6905 -3.6472 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 -2.5743 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 -2.6766 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 1.3039 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3707 -1.0310 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2056 0.9640 3.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9864 -1.5596 2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 5.6767 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 6.0449 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1004 7.2306 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 22 1 0 0 0 0 3 35 1 0 0 0 0 4 27 1 0 0 0 0 4 36 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 38 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 12 14 1 0 0 0 0 13 19 2 0 0 0 0 14 22 1 0 0 0 0 15 24 1 0 0 0 0 15 39 1 0 0 0 0 16 25 2 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 26 1 0 0 0 0 19 42 1 0 0 0 0 20 28 1 0 0 0 0 20 30 1 0 0 0 0 21 29 2 0 0 0 0 21 31 1 0 0 0 0 22 32 2 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 28 33 2 0 0 0 0 28 47 1 0 0 0 0 29 33 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 34 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > 53383172 > 1 > 4 5 22 31 21 39 33 25 35 29 12 27 37 38 3 16 24 30 10 18 17 32 34 8 19 28 20 7 6 15 11 23 13 1 9 36 2 14 26 > 51 1 -0.57 10 0.12 11 0.57 12 0.63 13 0.18 14 0.53 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.14 21 -0.14 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.28 30 0.14 31 0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.01 36 0.28 38 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.48 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.55 7 -0.63 8 0.5 9 -0.14 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 3 22 32 34 35 rings 6 10 13 17 19 23 26 rings 6 18 20 21 28 29 33 rings 6 5 7 10 12 13 14 rings 6 9 15 16 24 25 27 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 032E900400000004 > 136.2265 > 55.86 > 10165383 225 17989481914725549138 10169797 241 17681868363941505347 10305334 12 16819645265149043274 10653451 467 18265879286130194685 10675989 125 16747032400939221797 11297750 10 17694515749078164606 11445158 3 18263072378772281357 11763715 3 16517379752233624326 12058002 1 18196120813501341475 12422481 6 18341038653988126178 12788726 201 17969516904856968184 13383668 362 18049154764206415515 14028597 1 16825581004277617670 140371 6 18339936922073196241 14068700 675 17313382284656672666 14400156 350 18338805614902936981 14725015 67 17906177244116748419 14840074 17 18341040883197082158 14955137 171 18337963384405070300 15420108 30 18053381290671363356 15463212 79 17257376769773454445 15664445 248 18125471711038483052 15775530 1 17621593913404547380 15815584 197 18341331072483452895 15840311 113 17344643530954868121 15927050 60 17690290725894188228 17913733 40 17774994657292006034 17980427 23 18340762745310026191 18365409 1 17488164084708681479 18393751 57 18271792545853208306 18681886 176 18198079147000601988 19319366 153 16821088391218678039 1979834 28 18272379654559968555 20600515 1 17896040953545602621 20739085 24 18413394245509317622 21033648 29 17845637239999245091 21796203 349 18263376926423802616 23559900 14 18268452203863800119 25019877 29 17561073739917122622 25223398 141 16747649230719080141 255183 313 18058710486530038090 3380486 145 18268124514437215143 469060 322 18126818625667709222 50009960 94 17896597487341189091 5104073 3 18116735082956709825 6004065 56 18340757209534791279 613672 6 18265049142229169717 621550 34 18128531570526579198 7399639 24 18198895908283964814 9982175 49 18125425647620020583 > 702.44 11.48 6.99 2.26 8.7 8.74 0.12 -3.96 -12.09 -4.69 6.32 -2.07 -1.47 0.09 > 1558.741 > 372.8 > 2 5 10 $$$$