15051727 -OEChem-05032420073D 53 56 0 1 0 0 0 0 0999 V2000 2.2736 -0.6716 -1.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 -1.2148 -0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 1.7170 -0.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 0.7356 3.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 1.5366 -0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1761 -0.6906 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 3.5628 0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 -3.6018 -0.9345 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 -0.8660 -1.3784 N 0 0 1 0 0 0 0 0 0 0 0 0 2.8394 3.4396 -1.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 -2.6338 0.1231 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1714 -3.1777 -0.7665 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7261 -1.1914 -0.0557 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5661 -2.2429 -1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 -0.2568 1.0717 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6846 -0.0317 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 -0.3378 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 1.1164 1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 0.4552 1.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 -0.1488 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0694 0.3435 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 0.6438 1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 0.5454 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1643 2.9593 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 1.8191 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0082 -1.7099 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1737 2.8663 -1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7113 -2.9651 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 -3.0102 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 -3.9170 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6886 -4.5285 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 -2.4134 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 -2.4354 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -0.7453 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 1.0093 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 1.7674 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4593 -1.0288 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 -0.3810 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 1.0210 2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 0.9223 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 0.4767 3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1633 4.3471 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 2.9018 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5692 2.1906 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6051 0.9125 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4389 -1.3800 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -1.9536 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2152 3.1096 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 3.7818 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6853 2.5123 -2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6098 -3.7695 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7761 -2.7712 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 -3.3039 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 37 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 19 1 0 0 0 0 4 41 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 7 24 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 24 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 15051727 > 1 > 1 55 11 38 37 45 9 50 51 21 41 40 22 56 26 24 6 28 57 18 46 19 14 53 47 4 2 31 43 52 30 15 58 34 27 44 10 48 36 59 5 49 12 16 17 33 54 20 13 42 32 3 60 7 23 39 29 25 8 35 > 35 1 -0.26 10 -0.8 11 -0.04 12 -0.04 13 0.65 14 0.46 15 0.14 16 -0.14 17 0.1 18 0.28 19 0.08 2 -0.68 20 -0.15 21 -0.14 22 -0.15 23 0.7 24 0.78 25 0.28 26 0.28 29 0.1 3 -0.43 30 0.1 31 0.36 37 0.4 38 0.15 39 0.15 4 -0.53 41 0.45 42 0.37 43 0.37 5 -0.56 6 -0.56 7 -0.57 8 -0.68 9 -0.49 > 8.8 > 12 1 10 donor 1 2 acceptor 1 2 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 6 1 9 13 15 16 17 rings 6 16 17 19 20 21 22 rings 7 1 8 9 11 12 13 14 rings > 28 > 0 > 4 > 0 > 0 > 0 > 1 > 6 > 00E5ABCF00000001 > 89.3474 > 61.576 > 11578080 2 18410586080528813209 12160290 23 14320400918051927313 12633257 1 15720782731633322720 13224815 77 17203613666336597891 133893 2 18055382208839520672 13583140 156 18410855421985523215 14787075 74 17843973773675677159 15183329 4 15768627778880318921 16945 1 18270414784510613194 17349148 13 15625357053802907063 17980427 26 17531507872298726224 20645477 70 17703783679144590383 21304303 282 17624665223444422860 21709351 56 18412260623109008230 21860390 5 18113051636534767452 22393880 68 18339658805174900916 23419403 2 16692126165727392130 23557571 272 18186242810254972537 23559900 14 18340484457008917723 3472631 163 17968363581979826589 350125 39 18196943373423037374 44802255 64 17831042452472369284 46194498 28 18335146375611818349 7399639 24 18263932214414062741 > 520.2 9.08 4.23 1.92 10.88 0.46 -0.65 3.58 2.26 -2.08 2.01 0.32 0.57 2.21 > 1110.127 > 285.9 > 2 5 10 $$$$