69590779 -OEChem-04242420523D 50 53 0 0 0 0 0 0 0999 V2000 -1.6160 4.4120 0.1093 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 1.8593 -1.1236 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6977 -4.2325 -0.5231 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5600 -3.1501 -0.8195 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 -3.5522 1.1902 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2553 -0.8729 -0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 -3.0728 -1.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1803 -3.8811 1.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 2.7975 0.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 0.7132 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 -0.2125 2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6342 0.3387 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 1.9630 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 2.8224 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 3.4664 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 4.2884 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 -1.4977 1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 1.1976 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 2.4400 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 3.7890 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 -1.7440 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 1.7353 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 0.4958 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 -0.6804 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5511 0.4744 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 5.0815 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 -1.8992 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -1.8778 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2662 -0.7231 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0236 -3.0246 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4291 -3.1799 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0829 -4.2736 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -0.4386 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 0.2865 2.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 2.2560 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 5.3068 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 3.9150 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 -2.2161 2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 0.9068 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 3.0980 -2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 -0.7380 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0425 1.3786 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 5.9179 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 5.1403 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 5.2072 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -2.7844 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2918 -0.7300 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3402 -4.1852 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0042 -4.4009 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4228 -5.1364 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 30 1 0 0 0 0 7 32 1 0 0 0 0 8 30 2 0 0 0 0 9 20 1 0 0 0 0 9 22 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 26 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 41 1 0 0 0 0 25 29 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > 69590779 > 1 > 2 30 46 9 3 40 1 5 11 37 62 42 39 31 49 51 6 36 35 60 20 17 63 21 57 18 54 22 45 64 19 24 29 13 8 23 16 47 26 61 4 32 7 34 14 50 65 41 15 58 56 27 25 59 28 10 43 33 12 55 52 53 38 44 48 > 40 1 -0.33 10 -0.14 11 0.28 12 0.08 13 -0.15 14 0.1 15 -0.14 16 0.41 17 -0.29 18 -0.15 19 -0.15 2 -0.08 20 0.05 21 0.09 22 0.33 23 0.05 24 -0.15 25 -0.15 26 0.18 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 0.71 31 1.16 32 0.28 35 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.34 6 -0.16 7 -0.43 8 -0.57 9 -0.57 > 7.4 > 7 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 2 9 15 20 22 rings 6 10 12 13 14 18 19 rings 6 23 24 25 27 28 29 rings 6 6 10 11 12 17 21 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0425DEFB00000002 > 68.6156 > 35.551 > 10049733 130 18200576052699526463 10622 236 18128253579353979607 10928967 22 18195267691415265933 11069576 57 18045790249661355365 11093857 51 17465961757619155876 11227688 84 18411417345220611412 11409948 41 17838881987801381383 12202916 173 17911501122161774813 12655387 17 18339381695161445819 12841400 136 18335137648059879883 12977781 61 18192406727985586685 1361 2 17834958946769599529 13636023 20 18408316675607343890 13989917 61 17759525856393579619 14429380 30 18408888447006780834 14659021 117 18120081793634231952 14950920 106 17703796924496482699 15419008 42 17828457487734072397 15448158 91 18261397805472895154 15803439 3 16957573565635510709 17492 89 18411698828776141285 17909252 39 18264492952137956864 19246450 95 17910414796611683585 19301676 85 18193830436961731807 19311894 1 18193840344849766954 19315092 285 17773605016660448465 19611394 137 17981593881275086882 20771845 35 18271230729290968505 20775530 9 18113625585762030233 21133410 171 17537952053915048243 21133410 58 18122333856148265799 22440779 20 15621756028990116892 23559900 14 18410002248244075201 23569914 152 18124280962676277775 3044373 233 17826818098216568923 3383291 50 18050849923374273057 4017518 198 17543629734286619821 404807 14 18410015438425933243 437795 96 17838340679053832614 4616759 239 17697580114729857864 463206 1 18265337200895327736 484985 159 18118681015836140069 49967989 163 18050862009622838206 5309563 4 18267306606746645773 56633871 153 18338811035161882641 7970288 3 18410012151894808047 9555976 147 17488204715499805923 9980921 52 17915160542163273023 > 621.83 14.95 7.9 1.41 2.19 0.72 0.22 -25.54 -0.24 1.82 -0.56 -1.62 -0.11 0.37 > 1331.918 > 350.9 > 2 5 10 $$$$