72678432 -OEChem-04252407093D 45 46 0 0 0 0 0 0 0999 V2000 2.6359 0.5064 -2.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4422 1.9959 1.6855 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0058 -2.6050 0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7088 1.8614 -0.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 -0.8737 -0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 0.7312 0.0577 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 -0.4241 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8700 0.8868 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 -1.6505 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4063 -1.3813 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 0.2550 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 -0.5302 -1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 1.1388 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 0.6245 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 0.4693 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 1.1560 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 1.4993 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 -0.7537 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 -1.2570 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 0.9962 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 -0.3821 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -3.4290 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 2.2812 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9618 -1.1153 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8188 -0.5968 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4117 -0.3195 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 1.2486 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 1.6522 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1303 -2.0367 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8121 -2.4554 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 -1.9359 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 -0.4422 -2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -0.5422 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 2.1858 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 2.5760 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 -1.4090 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 -4.4688 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 -3.3037 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 -3.2820 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8208 2.9604 -1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 1.4224 -2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 2.8154 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9201 -1.5051 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1441 -0.1861 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5049 -1.8585 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 3 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 72678432 > 0.8 > 9 16 55 32 27 44 40 10 25 15 41 23 33 49 47 19 37 14 20 38 45 50 46 7 29 13 24 42 18 11 26 34 36 43 5 28 2 39 31 22 54 51 8 48 6 52 12 21 35 3 30 1 17 53 4 > 29 1 -0.57 10 -0.29 11 0.62 12 -0.14 13 0.62 14 0.03 15 -0.14 16 -0.18 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.08 21 0.08 22 0.28 23 0.28 24 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.36 6 -0.42 8 0.3 9 0.14 > 6.8 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 14 17 18 19 20 21 rings 7 6 7 8 9 10 11 12 rings > 24 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0454FC2000000009 > 104.5041 > 35.533 > 105312 117 18114732730116338829 10803635 8 18335138665802611279 10835480 77 18272922843580234744 11405975 8 18201439219969807409 11796584 16 18410009914908157858 12236239 1 17530681013231271385 12616971 3 15985105227939078285 13402501 40 18201725050085599366 13544592 145 18343585152676436049 13782708 43 18201438133976298039 14251751 18 18335698313411478578 14341114 328 12103844549451413142 14386348 63 17989491839840763440 14528608 73 13623531289674399576 14849402 71 12391216203487046002 14910302 57 18409441509686777260 15042514 8 18118967130074011955 15183329 4 17822293448494979031 15788980 27 18260552203721645760 15880784 105 14907897142003066972 17349148 13 15626224628169005220 17844677 252 18335142011413946968 19377110 9 13614233810886643461 19958102 18 18334284367033121751 200 152 16415479350543138033 20403669 9 18131075939291145758 20645477 70 17418099840541999316 21065201 7 18336259128286216585 21279426 13 18341612551522729350 21781051 124 18041290975635907043 2215653 11 18131063805776491020 23559900 14 18343580750804781032 23572383 38 18060698382009506014 239999 70 18131635587147738054 3004659 81 18335707126832030510 3298306 158 18342174419165939471 338550 245 18259703398073006786 4015057 19 17489010661153398201 44062 13 18411140268200512951 497634 4 15502664840445400963 5104073 3 17275109375699465288 559249 180 18260541182561303370 574716 61 16951134009377634782 59755656 215 18411135823547405239 59755656 520 18201726103349651545 633830 44 16515409577409346504 960060 61 17822018588606693302 9709674 26 18200591535248862753 > 459.58 14.92 2.57 1.41 2.17 1.52 0.48 1.91 1.64 -2.75 -0.08 1.67 -0.43 1.62 > 960.41 > 259.5 > 2 5 10 $$$$