56970059 -OEChem-03282414133D 38 39 0 0 0 0 0 0 0999 V2000 5.5262 0.0655 0.0090 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1254 0.3734 -1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 0.8035 1.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -1.3812 -0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 0.9377 1.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3732 -2.1641 1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 0.5251 -0.4515 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 0.2002 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 0.4157 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 0.4507 1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 0.0574 -1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6338 0.5584 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 0.1651 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7156 0.8567 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 -1.6633 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 0.7710 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 -0.2206 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4238 2.0368 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 -0.1179 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7552 2.1397 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3785 1.0622 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 -2.3178 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9853 -3.5541 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 0.5580 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 -0.1445 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 0.7512 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 0.0501 -2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 0.4148 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8902 -1.8155 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3099 -1.9491 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 -2.2410 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 2.8851 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1620 -0.9526 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 3.0587 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4150 1.1423 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 -3.3026 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 -4.2795 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 -3.9996 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 16 2 0 0 0 0 6 22 2 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 56970059 > 0.8 > 1 23 24 7 27 10 35 12 3 30 13 31 33 36 25 22 20 34 8 15 38 9 21 17 39 37 18 16 5 11 19 6 32 14 26 28 4 29 2 > 32 1 1.2 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.11 16 0.54 17 0.08 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.66 23 0.06 24 0.15 25 0.15 26 0.15 27 0.15 28 0.37 3 -0.65 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.23 5 -0.57 6 -0.57 7 -0.55 8 -0.01 9 0.12 > 6 > 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 14 17 18 19 20 21 rings 6 8 9 10 11 12 13 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03654B4B00000001 > 65.5222 > 35.54 > 10 15 17345736570098551360 10366900 7 17489869323662297594 11045977 3 18130784577626657032 11315181 36 17632577149718727832 11405975 8 18336548308439783984 11796584 16 18411140221541441598 12236239 1 17749108885224898036 12616971 3 16660644068464449884 12788726 201 17774158977231495089 13167823 11 18260267473470980570 13533116 47 18199746947664290110 13583140 156 18131064970118504890 14386348 63 17632579361484213572 14840074 17 17385724664785524574 15183329 4 18040432162127028278 15375358 24 17918274246858676117 15537594 2 17095520661146277370 15788980 27 18334017185601875276 17844677 252 18340491178991613936 19489759 90 18272647926849279413 200 152 15051730872203239049 20511986 3 17895179026771432080 20645477 70 16630250195344345260 20681677 155 18335136479611575153 21133410 52 15536696155649319990 21424621 283 18127418856644466281 21682296 61 15912502190735315596 220451 1 17967536762072518230 23198884 109 18333449829128111477 23402539 116 18342451513196756885 23557571 272 18272934886541834276 23559900 14 18271515494154865536 300161 21 18335695023129088492 3004659 81 18338234856988796602 4015057 19 17631717383540162513 4073 2 18336545006300757378 4921388 177 18260554454400592491 5104073 3 18202283615425706936 5283173 99 18059290955185867049 5364581 5 18054774346524570040 542803 24 17749109976405242500 559249 180 18260545602204112883 59755656 215 18339645517195284086 59755656 520 18408878517453719655 633830 44 16443353108689649972 7226269 152 18131350770159373169 9709674 26 18057313088834154497 9981440 41 18341336608991955695 > 442.85 14.24 2.4 1.27 14.43 2.54 -0.02 -1.92 1.17 -3.55 -0.46 0.59 -0.09 0.24 > 931.413 > 248.9 > 2 5 10 $$$$