71428117 -OEChem-04162417123D 50 53 0 0 0 0 0 0 0999 V2000 -6.7304 -0.2080 -1.7826 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -1.2625 -1.4011 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 -2.4236 0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7417 -1.6165 1.2011 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1566 0.5972 0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5615 -0.2942 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -1.4272 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 -0.3505 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 -1.3552 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8328 0.7425 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7088 0.5177 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8216 1.9793 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 -2.2129 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5734 1.5298 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6859 2.9914 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 2.7665 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3109 -2.8512 1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 -1.3603 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 -1.7844 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 -2.6370 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8322 -1.1462 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3359 0.9868 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3474 1.2933 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0757 -1.5600 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2464 -0.2146 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5951 1.6080 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6317 2.2562 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8506 2.5571 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8831 2.8784 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0756 0.6722 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 -0.3594 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 -2.3993 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 -1.3908 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -0.2683 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3762 -1.3261 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8424 -0.3783 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 -1.4479 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7257 -0.4410 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 2.1672 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2550 1.3550 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6767 3.9547 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2349 3.5546 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 -3.5168 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 -0.8615 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 -3.1459 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -0.4583 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3553 1.3621 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8831 2.5147 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8189 3.0497 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0999 3.6191 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 24 2 0 0 0 0 5 23 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 39 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 71428117 > 1.4 > 1 66 82 6 19 29 34 52 84 56 63 86 49 15 58 75 23 39 48 72 65 53 85 28 55 36 71 70 3 77 16 88 7 9 24 27 26 78 18 51 50 17 69 43 32 76 20 10 35 73 54 2 89 21 41 67 44 90 79 57 83 38 31 33 42 87 11 62 80 81 22 46 61 64 13 59 25 37 68 47 40 4 45 14 5 60 12 30 74 8 > 40 1 -0.08 10 -0.14 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.2 20 -0.15 21 -0.15 22 0.04 23 0.23 24 0.62 25 0.43 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 8 0.14 9 0.28 > 9 > 6 1 3 acceptor 1 5 acceptor 5 1 5 22 23 25 rings 6 10 11 12 14 15 16 rings 6 13 17 18 19 20 21 rings 6 22 23 26 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0441E81500000001 > 76.0698 > 30.52 > 10 15 16081383916692062063 10029044 110 18413387622654397129 10533779 47 15791995759834841344 10930396 42 16153427251817927109 11135609 201 18114740447977364515 11181472 205 18271528598764697426 11386260 185 15267052688789925922 11408170 108 9151169870529696949 11409948 41 15553901992822719220 11578821 258 18337392759651884084 11973864 220 17916873413575546769 12539765 74 18343866598306677998 12895837 130 18272366482185253311 14359421 15 12463575054002595596 14617042 71 18410576158716684973 14849402 71 18410008832529075721 14965480 1 14045159945044242405 15145347 29 12179837309091687936 15152005 77 8286206036857009304 15198563 99 14836410202847771643 15461852 350 17703505596775449039 15685185 35 18409169926420572065 15706992 2 18335148578539813527 16067689 68 11458696184637098471 16994733 274 18272362070758117730 1754908 1 13695585564309418676 1754911 235 18059857268604719356 1768 4 18187085036225061573 19304671 126 18336268964669354586 2026 5 9943537305948156588 20721686 146 18339365266901184820 21095123 293 18413107234214852061 21298829 104 18411419509899341484 21307412 95 13254791382292473983 21792938 169 8862357797351869658 21895431 317 11167955632615600620 23528940 14 9367077640978373444 23569943 247 9223230762975829869 23576562 1 17345175895349226765 24771293 8 18260827111445474151 25025965 108 10953746629528998369 2851757 41 9655577435152550148 3711267 37 18341059570299678432 393628 194 18336828688126059596 4073 2 18341331103224008871 4173938 188 17894918430569887883 4339292 15 12103848939087279174 44802255 64 17489868254801614855 4516262 110 18335974261071592079 54039377 194 9655575210284819536 5470011 282 14045450194437878106 5718773 13 9583520919504263314 5758199 1 18334856083041277967 5937810 71 18272373066364654817 6201320 82 18059027094154932593 6289498 60 18187354399062500328 636775 72 18409448060240273965 6673363 416 18131068252207144625 6691757 9 16081366405799322883 6698420 124 18260832566260330866 9962374 69 9511454529595034506 9980921 221 15195009281029100027 > 587.79 38.06 3.76 1.32 42.34 0.97 -0.15 47.03 -4.08 0.21 1.27 -1.26 0 -2.26 > 1243.608 > 329.3 > 2 5 10 $$$$