72675020 -OEChem-05062421533D 67 72 0 1 0 0 0 0 0999 V2000 -7.8570 3.1490 2.6033 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 -3.3467 -2.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 2.4935 1.3411 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 2.2282 -1.5322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 -5.5208 1.8589 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 1.2841 -0.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 0.0413 -1.5371 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -3.2493 -0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 1.8680 -0.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 0.5452 -0.7788 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 0.1215 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 0.5520 -1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 1.1269 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 0.4630 -2.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1479 -1.3553 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 -1.9865 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 -1.4224 -1.3045 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0585 -2.2329 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 -3.4264 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 1.9333 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -2.1244 -2.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 1.0370 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -2.1624 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 -4.5470 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 -3.2765 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 -4.4508 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 2.4182 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2203 1.2102 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3902 2.2550 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 3.1235 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 2.5079 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3856 0.5676 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0619 -6.6949 2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6362 2.7971 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7344 3.6656 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8369 3.1628 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2766 1.2226 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8083 3.5024 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0022 2.5203 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -0.2418 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 1.2167 -2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 2.0578 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 0.7237 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -0.0785 -3.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 1.5317 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0949 -1.5658 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 -3.9461 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 -2.3280 -3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4936 -1.5197 -3.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 -1.2592 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -5.4286 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 1.3713 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 -3.2146 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5795 -0.4055 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 -3.7738 -3.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2696 1.7076 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 3.2922 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0467 3.0481 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6112 -0.4435 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 -7.4449 2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 -7.1143 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 -6.5166 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4723 2.6701 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 4.2150 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6216 4.1709 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1838 0.7226 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7783 3.9245 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 21 1 0 0 0 0 2 55 1 0 0 0 0 3 20 2 0 0 0 0 4 22 2 0 0 0 0 5 26 1 0 0 0 0 5 33 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 47 1 0 0 0 0 9 20 1 0 0 0 0 9 27 1 0 0 0 0 9 52 1 0 0 0 0 10 22 1 0 0 0 0 10 28 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 34 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 57 1 0 0 0 0 31 36 1 0 0 0 0 31 58 1 0 0 0 0 32 37 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 38 2 0 0 0 0 34 63 1 0 0 0 0 35 38 1 0 0 0 0 35 64 1 0 0 0 0 36 39 2 0 0 0 0 36 65 1 0 0 0 0 37 39 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > 72675020 > 1 > 1 54 8 58 66 3 53 34 14 11 92 50 44 98 69 45 77 40 101 63 86 9 25 102 71 60 48 57 47 65 4 85 21 78 28 51 13 5 100 31 80 41 76 30 22 46 18 105 104 39 64 90 95 24 62 70 81 79 61 19 27 67 29 17 33 20 49 103 91 32 55 42 43 87 82 74 37 56 94 72 84 83 35 16 93 23 59 6 97 89 10 7 75 38 96 12 26 68 2 106 52 36 73 15 99 88 > 54 1 -0.19 10 -0.55 11 0.16 12 0.22 13 0.22 14 0.3 15 -0.16 16 -0.33 17 0.48 19 -0.15 2 -0.68 20 0.69 21 0.28 22 0.69 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.12 28 0.12 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.57 47 0.27 5 -0.36 50 0.15 51 0.15 52 0.37 53 0.15 54 0.37 55 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.51 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 8 0.03 9 -0.55 > 9.2 > 15 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 1 9 donor 4 6 11 12 13 rings 5 8 15 16 18 19 rings 6 18 19 23 24 25 26 rings 6 27 29 30 34 35 38 rings 6 28 31 32 36 37 39 rings 6 7 11 14 15 16 17 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0454EECC00000001 > 119.3021 > 76.31 > 10190108 129 18262812756842821396 10190206 1 18129371765388445229 10985338 8 17130995243954169629 11007060 377 18128537261221161496 11136131 41 18261671476256431347 12988421 55 18335689585479245140 13008946 113 18265337196479723217 13540713 4 17533207575747504725 13540713 5 18199447944899814447 14444916 359 18334016090938960244 14565420 104 18411427189258974081 14955137 171 17908707228930190263 15324884 4 17097475510899736551 15361156 5 17549538961531642764 15664458 105 17682103392566389515 15927050 60 18411698820165647118 16067689 134 18342742922966047400 16090146 7 17898277561938909158 16992779 147 18336829680632510258 16993089 31 14924486565370709584 18393751 57 18261678176532883837 19304152 47 18334295375298681821 20505436 4 18201720665097836391 21133410 62 17988376909935037001 21424621 283 18343305894151445436 21756936 100 17989207088221290165 21796203 349 17977953380162389923 3383291 50 17829033657254594890 3411729 13 18341057328315654957 4066623 53 12103846722209116875 4144715 1 17834676377083546632 44426695 248 17314525905044971075 44880568 143 17843687905644313732 4516262 110 18409721872784339045 508180 173 16773236318217816208 5385378 56 18408606941986398128 563151 40 18338801224971002398 563151 74 18335431149081325185 57527295 17 17774149232298431108 6058803 2 18126539320077381079 6698420 124 18340490075580865856 6703917 75 18191314968709956412 9896288 288 18194688287580088811 > 746.95 18.58 8.11 2.11 1.88 13.94 -0.24 -34.45 9.02 -8.75 6.08 2.3 0.61 -5.21 > 1648.001 > 402.8 > 2 5 10 $$$$