46504312 -OEChem-04232403093D 77 80 0 1 0 0 0 0 0999 V2000 1.6539 0.0657 1.4749 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 -0.8132 -3.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 -3.8305 0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 5.6605 0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9551 4.8192 -0.9763 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4424 -2.3871 2.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 -0.5205 -0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 -1.6927 -0.6184 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0502 1.0070 1.5222 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2786 -0.0509 -0.9382 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 -2.9173 -0.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 -1.1562 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 0.9286 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4254 -1.1096 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0935 -2.5371 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 -2.5259 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 -2.0687 -1.8445 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7841 1.5956 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9059 -0.4426 1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 -0.9135 -2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 -0.5250 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 -3.3842 -1.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5047 1.6419 2.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 1.1406 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6142 -3.4140 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7765 1.1937 -1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 2.2518 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 2.3579 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7473 3.4161 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 3.4692 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 -2.7826 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1853 -2.2610 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0045 -3.1714 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 4.6827 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3353 -2.1280 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 -3.0383 1.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3200 -2.5167 1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 6.9078 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 7.8524 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3566 -2.8039 3.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 -0.5363 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5204 -1.2430 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 1.1503 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 1.3711 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2020 -1.0135 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3056 -2.1776 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8422 -3.2199 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8177 -2.9720 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 -2.1978 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -3.5460 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 -2.0594 -2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9223 2.6660 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 1.5023 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 -0.6676 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8738 -0.8794 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 -3.5842 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0601 -4.2224 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4719 1.2310 3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7930 1.5064 3.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6543 2.7165 2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 0.3407 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 2.3116 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -2.6131 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 2.3747 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 4.2651 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 -1.9531 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 -3.5822 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2401 -1.7205 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0743 -3.3590 2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7621 6.7394 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 7.3365 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 8.8180 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 8.0144 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 7.4271 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1528 -3.8771 3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6343 -2.2009 4.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3380 -2.6303 3.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 20 2 0 0 0 0 3 25 2 0 0 0 0 4 34 1 0 0 0 0 4 38 1 0 0 0 0 5 34 2 0 0 0 0 6 37 1 0 0 0 0 6 40 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 31 1 0 0 0 0 11 63 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 18 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 19 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 27 29 2 0 0 0 0 27 62 1 0 0 0 0 28 30 2 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 66 1 0 0 0 0 33 36 2 0 0 0 0 33 67 1 0 0 0 0 35 37 2 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 38 39 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 M END > 46504312 > 1.4 > 3 35 79 42 1 10 36 40 120 28 71 105 68 59 65 99 41 95 51 108 98 46 89 29 91 113 2 102 116 60 53 12 30 84 96 45 47 49 27 77 7 97 115 11 32 54 16 56 67 70 110 31 90 9 104 6 107 14 37 103 118 94 75 82 85 23 121 74 50 13 57 81 61 20 93 62 114 25 76 18 38 78 92 19 26 39 111 58 33 119 80 55 24 112 101 69 8 88 100 72 86 52 117 4 63 64 5 109 43 106 21 44 73 83 48 17 15 66 22 34 87 > 47 1 -0.38 10 -0.24 11 -0.55 12 0.27 13 0.27 14 0.27 16 0.3 17 0.36 18 0.27 19 0.27 2 -0.57 20 0.57 21 0.5 22 0.06 23 0.27 24 0.12 25 0.57 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 0.12 32 -0.15 33 -0.15 34 0.63 35 -0.15 36 -0.15 37 0.08 38 0.28 4 -0.43 40 0.28 5 -0.57 6 -0.36 61 0.15 62 0.15 63 0.37 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 8 -0.66 9 -0.81 > 14.8 > 12 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 cation 5 8 10 17 20 21 rings 6 24 26 27 28 29 30 rings 6 31 32 33 35 36 37 rings 6 7 9 13 14 18 19 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02C5997800000003 > 125.299 > 60.901 > 10439779 11 18051437329044907987 11456790 92 17896336847740934867 12422481 6 18199749314043473214 12788726 201 18261104175470126970 12925494 130 18196077864598494398 14028597 1 17603576452705359322 14394314 77 17763746890365009276 14705955 166 18335409206457283562 15131766 46 16414346965990260738 15968369 153 18342455962850960598 16067689 68 16009567124079373474 16114785 44 18129643275450503654 21792938 324 18339653321420055513 21796203 349 18046364177914636225 21814621 53 15937794406468789478 23845131 108 17977383828553649164 24180151 46 17822283622011596858 24771293 8 18058170711993513614 27425 322 17691964860932843189 3552219 110 17749962179900605430 4058900 60 17837202680361221232 9896288 288 18338231562252696680 > 772.78 15.3 9.48 2.41 21.16 24.75 1.12 -6.05 14.18 -16.64 1.61 -0.93 -1.61 5.37 > 1618.144 > 441.2 > 2 5 10 $$$$