656250 -OEChem-05052418123D 51 53 0 0 0 0 0 0 0999 V2000 1.0670 1.3083 0.7899 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 -2.7533 1.8962 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5563 -0.4256 -0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5895 1.3232 0.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 -0.1368 -0.8536 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 -1.5034 -0.0583 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 0.5995 -0.5934 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 -2.4593 0.6903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9576 0.6385 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 -1.4073 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 0.3135 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9186 -0.2373 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 -2.5074 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2055 1.9896 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 0.2463 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 0.8070 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 2.4538 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4804 1.5993 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 -2.5773 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 0.9219 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 0.6416 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 1.5206 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 0.9601 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8428 1.8391 2.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1123 1.5587 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -2.5330 1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5718 0.6675 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8048 -0.8145 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5841 -2.0333 -2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 -0.4863 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7265 1.1442 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 -3.4636 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 -2.4503 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 2.6578 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9814 -0.4095 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7341 3.4999 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4735 1.9895 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 0.1711 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2031 0.1854 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.2978 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7617 1.7671 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 2.3042 3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9852 1.8104 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -1.6642 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 -2.5342 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6677 -3.4467 2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1951 0.0099 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0505 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8560 -1.8167 -3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1759 -2.8599 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5201 -2.3582 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 27 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 38 1 0 0 0 0 8 19 1 0 0 0 0 8 26 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 656250 > 1 > 7 39 33 107 45 72 106 109 96 79 44 1 59 15 16 32 41 81 23 56 86 74 57 50 60 102 48 104 47 101 91 5 55 110 65 20 21 76 46 31 2 36 98 27 99 61 10 40 87 80 108 51 58 78 24 69 6 75 52 84 88 82 13 70 77 63 66 73 100 38 4 53 71 43 34 29 93 105 94 97 90 3 28 54 49 103 89 19 8 85 18 37 25 11 35 14 22 67 68 95 12 9 26 62 83 92 64 17 30 42 > 38 1 -0.57 10 0.01 11 0.32 12 0.23 13 0.24 14 -0.15 15 -0.15 16 0.57 17 -0.15 18 -0.15 19 0.57 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 0.3 27 0.63 28 0.28 3 -0.43 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 5 0.05 6 -0.57 7 -0.55 8 -0.73 9 -0.15 > 10 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 7 donor 1 8 donor 3 5 6 10 cation 5 5 6 9 10 12 rings 6 20 21 22 23 24 25 rings 6 9 12 14 15 17 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 000A037A00000007 > 61.8938 > 45.778 > 10595046 47 18201722829692995709 11135609 187 18410012156454227705 12236239 1 18201721717222561189 12596602 18 18201719535590035093 12788726 201 17560525014947983361 13631057 29 18059854004508305879 13692114 37 18200301239101020254 14341114 328 18202007577640403848 14767858 380 18342452677501646055 14784336 7 18202001083603023057 14787075 74 18343588417120866440 15721738 202 15123791820494269600 16993438 75 18117566334532184899 17138139 8 18270104838459785663 18608769 82 18189623907627565051 20028762 73 18270115687452652254 20511986 3 18341886360357499565 21049683 118 18191849331962495128 21054139 6 18413668019662583095 21641784 216 12247412219818461666 21792961 116 14261361241434749252 22224240 67 18334855035422445308 23516275 137 17914922888764392655 23559900 14 18340203106908473569 23569917 315 18412550903450144974 23569943 247 17482850969988674270 335352 9 18408047308760196422 34797466 226 15267063670721094552 3633792 109 18334009455056596005 4149490 64 17968098582397339747 4340502 62 18261119560153114214 474 4 18411427194007342608 6004065 56 18261111932587122109 > 553.41 17.18 3.02 1.74 10.56 1.75 0.32 -4 -7.68 -0.94 0.99 2.38 0.55 -3.4 > 1185.27 > 307.9 > 2 5 10 $$$$