3455 -OEChem-04182419223D 65 68 0 0 0 0 0 0 0999 V2000 -4.7717 5.1463 -0.7205 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6280 -3.4349 -0.6568 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 -0.8194 -0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 0.2165 0.4889 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7258 -0.6883 0.4541 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 1.0864 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1306 -1.1937 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.7214 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -1.5583 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 0.5636 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 -1.0358 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9184 0.1275 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 -0.4729 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2357 0.5020 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 -0.3202 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4290 0.0449 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 1.1470 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 -1.1564 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9733 -1.2204 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9889 0.8867 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8162 1.6524 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3926 -1.8164 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8621 1.9926 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3116 -1.2662 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0775 -1.6436 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0931 0.4634 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6373 -0.8019 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 3.0035 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5210 -2.5863 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 3.3436 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4398 -2.0359 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 3.8490 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5445 -2.6960 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 2.1315 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 1.0185 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 -1.4084 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9126 -1.8512 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 0.9347 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 1.3866 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 -2.6034 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -1.4903 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 1.6533 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 0.1399 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 -0.7057 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 -2.1267 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9021 -0.9559 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8694 0.5983 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 -0.9042 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 0.6147 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2890 1.5880 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2791 0.0594 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8917 -0.4159 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 -1.8860 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5726 1.8738 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 1.0134 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6123 -1.7387 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2021 1.6150 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2435 -0.7615 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5010 -2.6289 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5288 1.1184 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4969 -1.1316 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 3.3971 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6041 -3.0987 -2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5124 4.0025 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2365 -2.1222 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 52 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 53 1 0 0 0 0 20 26 2 0 0 0 0 20 54 1 0 0 0 0 21 28 1 0 0 0 0 21 55 1 0 0 0 0 22 29 1 0 0 0 0 22 56 1 0 0 0 0 23 30 2 0 0 0 0 23 57 1 0 0 0 0 24 31 2 0 0 0 0 24 58 1 0 0 0 0 25 27 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 32 2 0 0 0 0 28 62 1 0 0 0 0 29 33 2 0 0 0 0 29 63 1 0 0 0 0 30 32 1 0 0 0 0 30 64 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 M END > 3455 > 1.4 > 1 5 13 41 10 36 18 28 20 26 32 40 15 7 42 37 34 12 29 30 24 11 39 9 38 2 19 25 27 21 23 33 16 35 4 14 43 31 17 22 6 3 8 > 45 1 -0.19 10 0.27 11 0.27 13 0.28 14 0.14 15 0.57 16 -0.14 17 -0.14 18 -0.14 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 0.19 33 0.19 4 -0.81 5 -0.81 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 0.27 8 0.27 9 0.27 > 11.2 > 7 1 3 acceptor 1 4 cation 1 5 cation 6 16 19 20 25 26 27 rings 6 17 21 23 28 30 32 rings 6 18 22 24 29 31 33 rings 6 4 5 6 7 8 9 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000D7F00000001 > 74.8042 > 35.525 > 11101153 10 18262519320640589085 11135926 11 15697999622154487604 11315181 36 14056715743215502663 12082328 90 18409446977728673822 12104220 1 18260269677148205355 12522641 33 12973877106037863456 12539745 222 18060423530214874489 14118638 360 18187357714444735731 14279260 333 15626236701343712531 15461852 350 18335417980405640286 15554971 5 17676482831766155512 1577012 14 18040994000026636272 16989713 51 18130778006290024895 17686467 74 18040998492003524721 21792961 116 17561082484069480219 21927370 108 18261961847255163201 232437 2 18131637803335571294 283562 15 18261666014266384179 335507 130 18342179989922963366 3711267 37 16298396760549794180 4353968 344 18412539916732942895 6126387 218 8358261436604082238 6523845 18 17060335249432863847 6691757 9 16370734724797800186 6703917 75 18113623400146240858 9953998 17 10303815380131719562 > 648.75 36.97 3.98 1.24 88.99 4.11 -0.18 -15.49 -8.57 -14.41 -1.19 0.13 0.16 -0.2 > 1374.296 > 363.8 > 2 5 10 $$$$