60184301 -OEChem-04252401063D 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 -6.3856 0.5676 0.5039 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 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 -7.2766 1.2226 1.3540 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 7.8083 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 0.3352 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 -4.5796 -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 6.2697 1.7075 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 3.2921 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6112 -0.4435 0.1746 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 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 1.2077 -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 -8.1838 0.7226 1.6801 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 8.7783 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 > 60184301 > 1 > 1 29 5 55 25 33 11 21 27 24 3 54 46 42 20 51 31 37 18 62 23 41 61 60 22 32 2 38 58 35 13 52 43 30 39 10 16 28 44 17 57 59 40 14 50 53 34 7 26 12 56 47 63 9 15 45 36 6 48 8 19 49 4 > 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 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 039656ED00000001 > 119.3021 > 76.31 > 10190108 129 18262812756842821396 10190206 1 18129371765388445229 10985338 8 17130995243954169637 11007060 377 18128537261221161496 11136131 41 18261671476256431347 12988421 55 18335689585479245140 13008946 113 18265618671456433889 13540713 4 17533207575747504725 13540713 5 18199447944899814447 14444916 359 18334016095239215292 14565420 104 18411427189258974081 14955137 171 17908707228930190263 15198563 99 10159161444649201208 15324884 4 17097475510894455303 15361156 5 17549538961526368012 15664458 105 17682103392566389515 15927050 60 18411698820176203110 16067689 134 18342742922966047400 16090146 7 17898277561938915654 16992779 147 18336829680632510258 16993089 31 14924486565370709584 18393751 57 18261678176532883837 19304152 47 18334295375303956573 20505436 4 18201720665097836391 21133410 62 17988376909935037001 21424621 283 18343305894151445436 21756936 100 17989207088221290165 21796203 349 17977953380162389923 3383291 50 17829033657249320138 3411729 13 18341057328315654957 4066623 53 12103846722209116875 4144715 1 17834676377083546640 44426695 248 17314525905044971075 44880568 143 17843687905644313732 4516262 110 18409721872784339045 508180 173 16773517788894284808 5385378 56 18408606941986398128 563151 40 18338801224971002398 563151 74 18335431149081325185 57527295 17 17774149232293162852 6058803 2 18126539320077381079 6698420 124 18340490075580865872 6703917 75 18191314968709956412 9896288 288 18194405713091743859 > 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 $$$$