46903283 -OEChem-04252413213D 78 82 0 1 0 0 0 0 0999 V2000 -6.9265 -2.3440 -1.2432 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 0.6715 -1.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 -0.9961 2.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 -1.4361 3.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 -1.8653 0.9368 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 1.1268 -0.6082 N 0 0 2 0 0 0 0 0 0 0 0 0 3.4970 -1.8366 -0.0722 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 -1.0653 -1.0379 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5013 0.4335 -0.8579 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2254 -2.0174 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 1.3525 -1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 -2.2963 1.8399 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1455 -1.4262 -2.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 -0.9071 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 -1.2504 1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 0.3427 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 1.9744 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 1.5845 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 0.1546 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 2.3492 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -1.2206 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1483 -1.1038 2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 -3.3496 2.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0118 1.5685 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 1.8185 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -3.2736 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 2.0176 2.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1785 1.0227 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 3.5374 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4357 -1.7748 -1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2728 0.8812 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1642 0.4837 -2.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 3.1967 2.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 3.9556 1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 -0.8947 -2.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5202 -0.4394 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1943 1.5651 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6889 -1.0760 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3631 0.9286 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6103 -0.3921 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7932 -1.2699 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 0.6175 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -1.8699 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 -3.0625 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 1.1887 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 2.4090 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -2.7743 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -2.5018 -2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 -0.9220 -2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 -1.1672 -3.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 1.9949 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 2.7227 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -0.2416 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -0.8090 3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -3.7872 3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 -4.1645 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -2.9612 3.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 1.3123 -2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1261 2.6611 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8803 2.9066 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 1.4807 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 1.6333 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3683 -3.7109 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 -3.5166 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 -3.6634 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 2.1001 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7432 1.4382 2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 4.1513 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5391 -2.8469 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 1.1493 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 3.5224 3.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0613 -1.2932 -2.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 4.8757 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 -0.6494 3.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 -0.9833 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 2.5939 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0805 1.4610 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5200 -0.8880 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 74 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 34 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 73 1 0 0 0 0 35 72 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 46903283 > 1 > 2 40 88 60 84 49 58 91 17 63 35 64 54 74 56 19 48 79 39 83 26 78 66 16 59 92 18 20 50 61 62 70 82 33 57 12 21 85 36 51 42 55 30 47 22 69 34 75 45 73 1 81 80 93 72 43 4 44 95 94 13 24 38 14 7 76 89 23 29 31 3 68 96 27 65 5 6 9 15 25 67 11 37 77 71 32 8 90 53 10 52 28 86 41 46 87 > 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.68 40 -0.15 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 34 rings 6 19 21 28 30 32 35 rings 6 31 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 02CBAFF300000002 > 121.1017 > 50.837 > 10165383 225 17458350723783744942 11421498 54 18194683657552102560 11578080 2 16772086267466715842 12166972 35 16845856788703753032 12788726 201 17984709918412688076 14787075 74 18187366467693066743 14955137 171 18130223757549779533 15001296 14 18195788873481861007 15721738 202 17418095403729889265 18608769 82 18335418019112918165 19319366 153 18188204300265689006 20465049 17 18413108355427669652 20511986 3 13695587767464058969 20775438 99 17984678263697141087 23559900 14 17895762910527732365 244849 19 18197503028962378896 3380486 77 13038898976028706164 437795 51 18261118478058778093 508180 173 18272094902475374864 513532 50 18271798047568988872 5776283 40 18267309910035653452 6086070 43 18342464771850503122 86090 222 18187352264695460289 > 783.36 15.65 3.88 2.83 25.18 1.54 -1.61 -2.35 9.73 -2.36 -2.38 -1.59 -0.88 1.34 > 1694.141 > 432.5 > 2 5 10 $$$$