56593036 -OEChem-04262418423D 46 49 0 0 0 0 0 0 0999 V2000 4.9984 2.1398 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 -1.4751 -0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6997 -0.1734 -0.2398 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 1.3275 0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 0.3660 -0.1673 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 2.5786 0.3204 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5619 -2.3006 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0186 -1.0201 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -2.0367 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8738 -0.4024 -1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 -1.3675 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 1.1410 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 1.0369 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 2.3769 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4276 0.3918 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 1.1141 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 -0.9576 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 -0.8623 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 0.4871 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8059 -1.5846 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2302 -0.8047 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2080 -0.1821 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3822 -0.7525 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3374 0.4927 1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5116 -0.0776 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4892 0.5450 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3723 -2.6967 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 -3.0643 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 -0.3052 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8609 -1.2368 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.9759 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6133 -1.3850 2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1994 0.5373 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5654 -1.0736 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -2.0550 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 -1.1015 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 3.2064 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 2.1633 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 -1.5444 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 1.0678 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -2.6355 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 -0.2259 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4050 -1.2355 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3219 0.9733 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4085 -0.0369 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3691 1.0694 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 56593036 > 0.8 > 4 65 83 31 68 44 81 27 93 61 62 56 41 1 42 14 34 77 48 57 76 63 58 78 19 10 80 60 28 64 94 29 2 72 54 3 45 20 88 86 91 11 69 87 21 23 73 82 8 33 18 75 37 67 79 90 12 6 52 96 47 7 30 24 39 71 53 70 92 55 36 25 46 13 51 84 16 9 95 35 66 17 43 5 50 74 89 22 85 40 38 59 15 26 32 49 > 33 1 -0.57 10 0.3 11 0.3 12 0.64 13 0.23 14 0.14 15 0.05 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.17 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.66 37 0.15 38 0.15 39 0.15 4 0.83 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.71 6 -0.71 > 6.2 > 8 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 6 acceptor 5 4 5 6 13 14 rings 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 6 3 7 8 9 10 11 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8A8C00000004 > 76.3729 > 40.658 > 10 15 12967123926140058126 10299344 5 18411140229392514670 11089746 13 17917993906375966489 11101153 10 9727638315062018611 11719270 70 17346601871910395023 12107183 9 18343867710364726523 12236239 1 17988645229078258901 12592606 108 18342455950235629247 12821665 9 8430300339144648785 13533116 47 18412542137278643952 13673619 4 18186799154237820412 13685833 64 18408321073600710194 13914758 101 17775010063919282843 14117953 113 18130510756213642454 14251764 18 18202002140127345976 14347424 109 18059852879206041904 14617045 38 18187367627666980946 15183329 4 18341896290158136415 15301273 46 17385442116673222397 15352257 5 17530688727393696235 15361156 5 17968948607326463015 1577012 14 18059860601551951969 19489759 90 16343991321314688227 20105231 36 16877950421128245843 20567600 234 11600001063720596146 20832881 197 18410292523070237768 21130935 74 18272086149179499163 21150785 3 13406799916956944430 21267235 1 18410013200631816814 21365058 113 17022911150467054325 21591340 7 18131634474978055529 21792934 111 18340756074967346416 21859007 373 14836131996409276689 221357 26 18333726910384705860 22224240 67 9295283928828336444 2303208 19 17458344160883662987 23081809 10 18130504236336663909 23522609 53 18195837191105110485 23559900 14 18265608960523885937 23569943 247 18261667065658256995 2838139 119 17704356585418032769 28498 318 18408882910867510255 3004659 81 18259981570635993934 3014965 18 18335134289215209751 335352 9 18411982476863944271 34797466 226 15647060373663118750 350125 39 18335981982995372613 4073 2 18119247509131759970 437795 51 17530687588984743763 439807 62 17967813808706208514 46194498 28 16877943863108486156 465052 167 18342739611825109662 5104073 3 18200875196633212747 5265222 85 14779561122738717801 5381727 24 18131917058241217447 54039377 194 18190178993617400618 59755656 215 18113897143769952423 59755656 520 18335700577186823807 6299153 45 18272378525336653753 9965369 4 18273498970729917177 > 503.41 22 2.2 1.02 8.12 0.61 -0.15 -7.5 -1.74 -3.68 -0.32 0.8 -0.14 -1.12 > 1095.818 > 272.6 > 2 5 10 $$$$