70679044 -OEChem-04192408033D 78 80 0 1 0 0 0 0 0999 V2000 0.5377 -1.4137 0.1995 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9966 -0.8613 -0.8996 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 -0.1313 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1245 0.6417 0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2646 0.3191 -0.4586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 1.8036 -0.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3456 -2.4515 -1.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7777 -0.9382 -0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 -2.4786 -0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 1.5991 -0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9359 -2.5582 0.8988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -4.0106 0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2871 1.4130 1.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 2.3283 2.9093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3318 2.8328 0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7714 0.9285 -1.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0725 1.8871 -1.4049 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7769 0.2064 0.7349 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -0.5578 -0.2773 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1368 0.6399 -1.0055 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6947 0.8928 -0.5553 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8133 -1.7664 -0.3388 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1225 -0.4038 -0.5618 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0853 -0.7031 0.0098 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3742 -1.0593 -0.7343 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6874 -0.7474 0.3089 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5982 -0.7645 0.1322 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6535 -1.9365 0.3899 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5436 0.6561 0.6949 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0023 -1.4825 0.9599 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2015 0.8835 1.3991 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5429 -0.2868 0.1670 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3583 -1.1059 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 -2.9455 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4870 0.8247 0.0865 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0507 2.3104 1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 2.7713 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7866 0.7731 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 3.7125 -2.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9697 1.1788 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 -0.2841 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 0.4868 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 1.2996 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 -2.1033 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 -0.7523 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 -1.3892 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 -0.5263 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 -0.3703 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6505 -1.4895 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 -2.7436 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3842 0.8259 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8856 -1.2101 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 0.1844 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7731 -0.6241 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 -1.1276 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 -2.0866 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -2.6805 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 -3.2897 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 1.8944 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8434 1.6152 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 1.9436 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7559 2.9998 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9785 2.6610 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8798 0.1786 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2836 -2.9483 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5384 -0.7351 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 -1.7417 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8636 1.5735 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5582 -3.3015 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -4.7483 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9780 2.3229 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 4.3658 -2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 4.3248 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 3.1449 -2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9672 3.2452 3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6449 1.8233 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6867 1.7288 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4551 0.2868 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 33 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 26 1 0 0 0 0 5 35 1 0 0 0 0 6 20 1 0 0 0 0 6 61 1 0 0 0 0 7 25 1 0 0 0 0 7 65 1 0 0 0 0 8 27 1 0 0 0 0 8 66 1 0 0 0 0 9 28 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 68 1 0 0 0 0 11 30 1 0 0 0 0 11 69 1 0 0 0 0 12 34 1 0 0 0 0 12 70 1 0 0 0 0 13 35 1 0 0 0 0 13 71 1 0 0 0 0 14 36 1 0 0 0 0 14 75 1 0 0 0 0 15 37 2 0 0 0 0 16 38 2 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 17 59 1 0 0 0 0 18 32 1 0 0 0 0 18 38 1 0 0 0 0 18 64 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 34 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 33 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 36 1 0 0 0 0 31 53 1 0 0 0 0 32 35 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 60 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 70679044 > 1.2 > 1 30 38 19 43 23 41 16 21 11 39 45 25 31 28 22 33 40 24 5 35 36 32 18 8 37 6 10 15 26 17 42 13 7 14 27 29 34 44 12 20 9 3 4 2 > 51 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 0.28 2 -0.56 20 0.28 21 0.3 22 0.28 23 0.56 24 0.56 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.3 33 0.28 34 0.28 35 0.56 36 0.28 37 0.57 38 0.57 39 0.06 4 -0.56 40 0.06 5 -0.56 59 0.37 6 -0.68 61 0.4 64 0.37 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 71 0.4 75 0.4 8 -0.68 9 -0.68 > 14.6 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 19 20 21 22 23 rings 6 4 24 25 27 29 31 rings 6 5 26 28 30 32 35 rings > 40 > 15 > 0 > 0 > 0 > 0 > 1 > 4 > 04367A0400000001 > 102.9185 > 152.484 > 10050765 1 17973441006143336158 10190108 129 18334013865761012686 11135926 11 18334568041128364919 12013929 2 18343024350650053742 12522641 24 18060696178960159450 12664476 115 18343297064447264568 12758862 56 17895197731924290337 12838862 33 18335689543035545199 13811026 1 18410855473023619683 14394314 77 18409165524242922459 15131766 46 16771523330841938888 15183329 4 15936407857865660714 15301273 46 18411135844183185778 15419008 47 18412822478558581424 15461852 350 17131827695190161679 15840311 113 18202563990469159564 16087824 20 18261393283801169653 16120349 18 17917708002554497234 18608769 82 18409445899976634574 19315958 150 17703799098140837711 19841028 212 16950838103796347330 21792934 111 18410854356749477901 23576562 1 12534761912129783690 24771293 8 18268421524748698940 249057 3 18333454253656433407 3383291 50 18041564762194130627 350125 39 18409730677762623180 4625314 4 17704069616281065863 57828716 16 15647324200329436861 6009941 240 17821734936255825651 6691757 9 16702026409575877191 9962374 69 11458717139993616835 > 719.31 28.51 3.45 1.43 21.57 0 0.51 -1.67 6.68 -0.42 -0.37 -1.29 -1.15 2.61 > 1477.684 > 403.6 > 2 5 10 $$$$