24819366 -OEChem-05052413353D 56 59 0 1 0 0 0 0 0999 V2000 -3.0622 2.8640 -0.8305 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -1.0534 -0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5842 -2.1107 0.7107 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 0.4203 -0.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 1.3766 -0.1738 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 0.1363 -1.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4243 -1.5759 0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 2.2620 -0.3927 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0235 3.0908 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 2.2738 1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 1.4434 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 1.7162 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 1.1993 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 0.7646 -1.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 -0.0656 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 -1.4362 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 1.7600 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0304 0.8428 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -1.8985 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 0.7426 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 -2.4190 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.3805 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5122 -0.9901 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 -3.3608 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 -0.6166 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0298 1.1429 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9978 0.1854 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6479 -1.1488 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 -2.4613 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1743 -3.4646 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 2.9522 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 3.9467 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 3.4990 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 1.4421 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9498 2.8982 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 2.5266 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 0.9372 2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 0.6971 -2.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 0.4654 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 1.9156 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 -2.0722 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -2.6046 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 -3.3786 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0305 1.0879 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4781 -1.3329 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -3.8270 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6231 -3.8583 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8760 -3.5457 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2826 2.1948 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9929 0.4812 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 -2.9337 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 -2.9039 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -2.6455 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8896 -3.6762 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3551 -3.7053 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0250 -4.1042 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 28 1 0 0 0 0 3 30 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 39 1 0 0 0 0 6 14 2 0 0 0 0 7 25 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 24819366 > 0.8 > 12 100 94 53 95 29 99 52 96 122 113 68 93 106 65 111 62 110 87 57 120 89 55 82 91 63 79 107 92 119 127 25 67 90 40 117 34 73 78 35 81 103 70 30 123 38 66 97 61 124 98 108 36 49 75 71 58 59 105 39 104 44 115 114 42 64 20 118 85 76 116 51 18 43 109 121 47 37 72 54 7 50 101 126 77 125 48 33 60 74 88 26 21 41 27 80 31 11 8 24 86 19 28 14 45 16 102 22 46 9 6 3 15 23 112 84 5 17 4 13 10 56 1 83 32 69 2 > 35 1 -0.57 11 -0.18 12 0.18 13 -0.33 14 0.14 15 -0.02 16 -0.14 17 0.54 18 -0.15 19 -0.14 2 -0.36 20 0.09 21 0.14 22 -0.15 23 -0.15 24 0.14 25 0.39 26 -0.15 27 -0.15 28 0.39 29 0.28 3 -0.36 30 0.28 38 0.15 39 0.37 4 0.59 40 0.15 44 0.15 45 0.15 49 0.15 5 -0.73 50 0.15 6 -0.71 7 -0.62 8 0.48 > 6.8 > 8 1 1 acceptor 1 2 acceptor 1 5 donor 1 6 acceptor 5 4 6 11 13 14 rings 6 15 16 18 19 22 23 rings 6 7 20 25 26 27 28 rings 6 8 9 10 11 12 13 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 017AB6A60000000C > 100.5205 > 40.681 > 10939801 23 18340487889220394342 11135609 12 18335134327790982440 11135609 99 18339077078638005982 11456790 92 17988658406697170875 117089 54 18043262434122961691 11796584 16 18190737535921078036 11828532 37 17752214039929216355 11963148 33 18408879646967431682 12633257 1 17346317149975000013 13402501 40 18413388730681950487 1361 4 18334859424467935666 13782708 43 18410290311172596969 14251751 18 18408604747009910677 14394314 77 18411421678773800553 14420673 8 18410858729315880939 15927050 60 17554037029188582700 16110190 28 18343582953610976039 16728300 4 18337663101493160399 1813 80 17458064837812175276 1979834 28 17060069137379682462 20105231 36 17775287132998552862 21033648 29 15482119271658567937 21197605 99 18410294735728208714 21857420 4 13775297077251171754 23522609 53 18120127006808217765 23559900 14 18409718569759568909 25222932 49 18272365412427102046 2838139 119 9223224144104009896 3004659 81 18259991461650232286 316301 35 18339643459694640619 3383291 50 18114183077160730763 3472631 163 10447933862668900857 4112364 45 14404901453279535699 439807 62 18335422374489356939 463206 1 18410014381115385723 465052 167 18202565073275606908 5104073 3 18058724694434763240 54583773 228 18336554825319215334 56633871 153 18268992167205208463 5718773 13 18336826498299373587 7970288 3 18261393407700930691 > 579.85 17.11 3.78 1.26 3.57 1.49 -0.12 14.48 4.74 1.48 0.72 -0.54 -0.53 0.75 > 1261.36 > 316.8 > 2 5 10 $$$$