3156 -OEChem-04192418123D 58 61 0 1 0 0 0 0 0999 V2000 -3.3796 -1.2239 1.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3239 0.3031 -0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 -1.9228 1.7375 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 0.6692 0.5723 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 -0.1145 1.0497 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3532 -0.0420 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 -1.5697 1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 0.3535 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 -1.1017 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -0.4809 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 1.3137 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 0.1986 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 -3.1039 2.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 0.4796 -2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3789 1.4367 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 -1.8375 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 2.4045 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 -0.1251 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 0.6145 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 -4.3460 1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 0.3756 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0987 1.0989 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9044 0.0845 -3.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0461 2.6590 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 -2.2325 -2.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 3.6267 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 -1.2716 -3.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 3.7539 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 0.4482 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 -2.2336 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 -1.6770 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 1.3959 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 -0.2553 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 0.7968 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 -0.8428 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9023 -3.2029 3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -2.9659 2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 1.5443 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8788 0.6036 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 -2.6231 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 2.3739 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0584 -1.1871 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 -0.0278 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 -0.4127 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 1.2521 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 -5.2260 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 -4.5170 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 -4.2595 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0925 1.4058 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 -0.2537 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9789 1.0030 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0124 2.1536 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 0.8324 -4.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0472 2.7593 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -3.2883 -3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 4.4810 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 -1.5792 -4.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 4.7060 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 23 1 0 0 0 0 14 38 1 0 0 0 0 15 24 1 0 0 0 0 15 39 1 0 0 0 0 16 25 2 0 0 0 0 16 40 1 0 0 0 0 17 26 2 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 27 2 0 0 0 0 23 53 1 0 0 0 0 24 28 2 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 3156 > 1 > 1 54 46 47 52 14 58 11 12 25 49 37 21 34 51 38 6 56 43 5 27 33 50 45 41 8 16 4 20 57 28 32 26 30 29 24 36 53 18 44 19 17 31 2 55 40 35 9 10 39 15 3 22 7 13 42 23 48 > 35 1 -0.57 10 -0.14 11 -0.14 12 0.27 13 0.3 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.27 19 0.27 2 -0.56 21 0.28 22 0.28 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.66 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.35 7 0.3 9 0.57 > 8 > 7 1 1 acceptor 1 2 acceptor 1 4 cation 5 3 5 6 7 9 rings 6 10 14 16 23 25 27 rings 6 11 15 17 24 26 28 rings 6 2 4 18 19 21 22 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00000C5400000001 > 80.3776 > 35.523 > 107951 10 18338807692996545275 11443803 9 17771317830627230225 11578080 2 16980457821524236873 11582403 64 18127126368685130645 11763715 3 17321305571024841978 12058002 1 18260842505157220655 12082328 90 18335714862648522796 12173636 292 18262231132085955104 12788726 201 18336254734714482339 12969540 37 16459395270886115458 13911987 19 16682291545171532804 14022347 108 16980339220513558159 14068700 675 17751366299056867235 14142880 1 17603303752272344121 14468879 13 18130512933418539372 14713325 29 17989204841736499133 14910302 57 17894917330552396102 15131766 46 16733563739922976028 15163728 17 17701547190620725049 15463212 79 17988060232873019630 15878777 1 10922112902296883631 17980427 23 16588891004935877297 17980427 26 17903346018574805215 20101258 96 18055910150224433392 21756936 100 18408878517226950808 23352939 185 16806729683955731711 23419403 2 17194935109521287747 23598288 3 18267595769603689292 266924 78 17466190108276944919 298252 57 17845077485754692401 3298306 158 17559678326448663372 376196 1 17912931573667452616 4015057 19 14548720825556517874 44802255 64 17846782910300103044 469060 322 17772468138727838022 497634 4 17749957773185050940 531348 171 18059853940347501290 550186 7 18340497672502124093 57527585 103 17828737845244339297 59755656 520 18187362074363535648 7288768 16 18335135350225112618 9981440 41 18058180439967390533 > 554.53 9.07 4.05 3.22 21.6 0.3 3.31 -6.95 -1.04 -6.07 -2.35 -1.38 3.14 0.51 > 1184.754 > 306.1 > 2 5 10 $$$$