72677139 -OEChem-04252402113D 66 71 0 1 0 0 0 0 0999 V2000 -4.9701 -0.1920 -2.4657 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.8519 -0.2980 0.2364 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4326 -1.7348 -2.3909 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 -1.3266 1.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 5.6880 0.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 -2.2067 -0.5158 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.1323 -1.1684 0.2387 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4571 1.5258 -0.3182 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 -0.8133 -0.2805 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 -1.0733 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7242 -2.1994 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 -1.4418 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 -0.9751 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 0.2666 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 -3.1025 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 -0.9380 -0.7981 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2508 -2.6082 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 0.2480 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 -3.9876 2.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9724 -4.5527 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 1.5884 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 2.3641 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2962 -0.9082 -2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -1.1179 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 2.2262 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 1.9622 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 3.7413 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 3.6028 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 4.3473 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 -0.6813 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5385 -0.3696 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3617 -0.8639 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 6.3951 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9213 -0.2401 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7444 -0.7341 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5242 -0.4222 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 -3.1821 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 -2.0993 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -2.4850 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 -0.7842 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 -0.0176 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -1.7859 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 -2.3716 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 -0.8852 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 -1.7880 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -3.4167 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0138 -4.2872 2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 -3.8474 2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9612 -4.7870 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 -5.2332 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 0.1008 -2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 -1.2479 -2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 1.6701 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 2.3930 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5126 1.1297 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9503 2.7108 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 4.2725 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 4.0888 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9982 -0.6671 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 -1.7001 -3.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8293 -1.1067 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 7.4453 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 6.0485 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 6.3653 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5284 0.0027 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2156 -0.8758 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 36 1 0 0 0 0 3 23 1 0 0 0 0 3 60 1 0 0 0 0 4 24 2 0 0 0 0 5 29 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 24 1 0 0 0 0 9 30 1 0 0 0 0 9 59 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 M END > 72677139 > 1 > 2 21 24 41 29 110 35 111 108 91 1 67 26 85 10 104 73 93 18 70 69 27 17 11 79 114 46 105 8 66 20 31 56 38 80 96 3 103 6 59 25 99 54 92 64 89 34 28 71 50 22 94 42 36 62 61 12 58 84 81 14 4 77 112 49 44 98 47 75 57 107 23 65 52 106 63 97 13 74 45 90 15 32 37 109 95 40 100 7 60 78 113 43 48 88 16 19 102 86 30 82 76 51 68 9 87 72 101 39 53 5 33 83 55 > 48 1 -0.19 10 0.16 11 0.27 12 0.22 13 0.22 14 -0.16 15 -0.19 16 0.45 17 0.37 18 -0.33 19 -0.2 2 -0.19 20 -0.2 22 -0.15 23 0.28 24 0.69 25 -0.15 26 0.26 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 0.12 31 0.19 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 0.19 4 -0.57 43 0.1 47 0.1 48 0.1 49 0.1 5 -0.36 50 0.1 53 0.15 57 0.15 58 0.15 59 0.37 6 -0.81 60 0.4 61 0.15 65 0.15 66 0.15 7 -0.51 8 0.05 9 -0.55 > 8.8 > 12 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 1 9 donor 4 7 10 12 13 rings 5 8 14 18 21 22 rings 6 21 22 25 27 28 29 rings 6 30 31 32 34 35 36 rings 6 6 10 11 14 16 18 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454F71300000002 > 108.5232 > 61.076 > 10411042 1 18266740182275185458 10675989 125 18126851722717996464 11136131 41 18266729375779078440 11456790 92 18187936011244084281 11720765 8 18410003330153880033 12788726 201 18192443978489788290 13140716 1 17906169904080228680 13540713 5 17755318777545678910 13636023 51 17386017173248973326 13782708 43 17894348865813565739 13835254 42 18194674866297419034 14400156 260 18195546817203738360 14400156 413 18113891667497091269 14415360 78 17977379761631576916 15081414 286 18270971240231078164 15183329 4 18341901771027308831 15419008 47 18186525397707718165 15439362 3 17837495520317489976 15483637 11 18267590096495989545 15629462 23 17691384335898886871 19301679 30 18050844416994532658 19302320 297 18198364874871103929 19311894 1 17907862804079218153 21033648 29 17676761068242644445 2132832 1 18131357371449975113 21344244 78 18263911165011980522 22122407 14 18270698536637753201 22311459 1 18339078310766112056 23559900 14 18341055219740179947 24771293 8 17988634238336108976 3534868 343 18191319178115906774 376196 1 17623571252292796864 3882209 13 18265882575958326392 58902169 19 17846780724525447341 6086070 43 18409739486139531035 6697151 62 18411692188835822947 70251023 43 18129395812957989846 9896288 288 17618207417866324122 > 688.78 16.44 6.71 1.7 40.45 11.2 0.43 -12.53 1.11 -13.74 -3.98 -0.85 -1.38 -0.83 > 1507.978 > 378.5 > 2 5 10 $$$$