66901633 -OEChem-04262422393D 61 65 0 0 0 0 0 0 0999 V2000 -5.0380 -6.0631 -0.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8903 0.1569 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 -3.9123 0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -0.9824 0.1378 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 1.0959 0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 3.1125 -0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9559 -3.9729 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1232 -5.2704 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -3.1848 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2685 -4.7464 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 -6.0142 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 -1.6856 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 0.3981 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 0.9821 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 2.3850 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 0.2318 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 2.4286 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 0.8779 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 3.0056 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 2.2664 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1494 3.2143 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1148 0.8888 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1526 4.4956 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3146 2.6945 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2628 -0.0774 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3212 5.2573 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 3.4560 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4865 4.7374 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8312 -0.5006 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7616 -0.5523 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8986 -1.3986 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8288 -1.4503 -1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3974 -1.8734 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 -2.9751 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -4.4706 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 -5.8200 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 -5.2317 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 -3.3652 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 -3.5329 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -4.2340 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7092 -4.8444 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 -7.0451 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1590 -5.5455 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8894 -1.4321 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 -1.3564 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -1.5081 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 -0.8526 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 4.0915 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 2.8442 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 1.5416 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 1.4985 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2639 4.9256 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 1.7033 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3248 6.2542 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3902 3.0525 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3964 5.3303 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4502 -0.1397 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 -0.2323 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3409 -1.7285 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2168 -1.8207 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2282 -2.5728 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 46 1 0 0 0 0 5 13 2 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 17 2 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 66901633 > 1 > 1 74 75 84 58 78 9 30 31 7 32 43 54 33 23 40 72 59 34 39 71 3 64 82 79 56 68 69 45 20 16 12 5 63 67 17 81 21 47 15 61 22 57 49 51 76 36 8 55 24 10 65 44 50 29 11 26 83 37 4 73 18 52 14 70 25 66 38 19 13 42 46 60 6 80 28 48 62 77 2 53 41 35 27 > 45 1 -0.56 10 0.28 11 0.28 12 0.37 13 0.41 15 0.31 16 -0.15 17 0.62 18 0.08 19 -0.15 2 -0.36 20 -0.15 22 0.42 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.87 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.62 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 7 0.27 8 0.27 9 0.27 > 9.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 3 4 5 13 cation 3 5 6 17 cation 6 1 3 7 8 10 11 rings 6 14 15 16 18 19 20 rings 6 21 23 24 26 27 28 rings 6 25 29 30 31 32 33 rings 6 5 6 13 14 15 17 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03FCD68100000001 > 106.8158 > 56.001 > 10050765 1 18338517542983313020 10411042 1 18194683906507387171 10940486 97 18261117357009764276 11136131 41 17333385497353231217 11297750 10 18128530668382864161 117089 54 18339932606138050718 11991303 11 18187930534169342517 12977781 61 17916041087308993102 13248334 5 17113539212910207289 13540713 5 18187092797326723444 14866123 147 18410012143690158035 15131766 46 15505234399436207436 15347591 1 18410856590923612996 15629462 23 18337105782816558619 15890870 6 18336255766561323981 15927050 60 18337670789415762403 16067689 391 18199168754898635119 16090146 7 18126862499122998472 17492 89 18265895942260599768 19301676 85 17766854822963225710 19301679 30 18194957681092714778 21639891 77 18131069367685215648 21703447 108 18123741222034949000 23559900 14 18341606006969237480 3103668 31 18334568097563553495 335352 9 18337672993446427812 3383291 50 18339366249404716569 3534868 343 17685223063547965828 4046055 4 18264202694127108157 4073 2 18412260611321299912 4144715 1 18342735230969621656 44426701 170 18270385218784300215 513202 73 18270119148636837831 563151 97 17908422451029228753 59755656 520 18337666391422051092 6058803 2 18116171011426993660 6441014 3 18122623018725818127 6669772 16 18053947242732571973 6691757 9 18270124496203300888 6698420 124 18129104411774314376 77188 2 17906454677628680773 > 647.46 20.28 10.08 0.94 48.92 13.22 0.05 8.18 1.54 -32.04 -0.93 0.73 0.57 -0.19 > 1412.652 > 348.6 > 2 5 10 $$$$