60183971 -OEChem-04242403203D 69 73 0 1 0 0 0 0 0999 V2000 5.0051 0.8718 2.5080 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1056 -3.2410 -0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 0.7612 -1.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 1.6534 0.7044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 3.6374 -1.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1577 -0.9559 1.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -1.0023 0.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 0.2169 1.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 2.3049 -0.6714 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 0.3134 2.2533 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2146 -1.0411 1.5196 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6891 0.8725 1.8987 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0101 0.2503 0.5334 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1435 1.1586 1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 -1.0308 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 0.4440 2.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 -2.1334 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 -1.9399 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.1162 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -2.3610 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -2.9779 -2.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3759 -2.8043 -2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -2.0490 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 0.5382 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7787 -0.6028 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 -1.8140 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 3.3042 -1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 -0.4010 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 4.3092 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2635 -0.5836 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 -0.0210 -1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5336 -0.3863 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5378 0.1763 -2.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6707 -0.0064 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 4.5400 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3737 -1.1169 2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 0.1813 3.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -1.8930 2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 1.9683 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 0.0501 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 1.6573 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 1.9258 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 0.9047 3.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7484 -0.6437 3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7377 -0.9364 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 -1.5562 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 -3.1841 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 -3.9880 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 -2.6870 -3.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 -2.0137 -2.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9661 -3.7119 -2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 -3.0526 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7019 -2.6662 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 2.4921 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6449 0.5929 3.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 2.7956 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 3.8063 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 5.0667 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 4.8051 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 0.1267 -2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4594 -0.5085 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6446 0.4724 -3.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6591 0.1477 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 3.9733 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4438 5.2979 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 5.0177 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1018 -1.4132 3.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9870 -1.9263 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9243 -0.1735 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 55 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 24 2 0 0 0 0 5 29 1 0 0 0 0 5 35 1 0 0 0 0 6 30 1 0 0 0 0 6 36 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 9 54 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 23 2 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 60183971 > 1.2 > 3 6 13 15 12 14 9 10 11 16 5 4 7 8 17 2 1 > 39 1 -0.68 11 0.44 13 0.36 14 0.3 15 -0.03 16 0.28 17 0.58 18 0.05 19 0.57 2 -0.57 23 -0.15 24 0.62 25 -0.01 26 -0.15 27 0.3 28 0.03 29 0.28 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 0.28 4 -0.57 5 -0.56 52 0.15 53 0.15 54 0.37 55 0.4 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.66 8 -0.47 9 -0.73 > 11.6 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 4 18 20 21 22 rings 5 7 10 11 12 13 rings 5 8 10 11 14 15 rings 6 28 30 31 32 33 34 rings 6 8 15 23 24 25 26 rings > 36 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 039655A300000003 > 111.9699 > 66.531 > 11578080 2 18055914291507031768 12633046 712 18059305374055633459 14068700 675 17274543097210432798 14114206 34 17242751800403088028 15021287 119 18195834910771966441 15082195 135 18125150783072745063 17980427 23 17975947055135809192 20775530 9 18129384795686295638 21987440 362 16050442383939110105 22149856 69 18271257109972326091 23419403 2 17700399301224722832 23522609 53 16844751809793424851 23559900 14 18412828005516534663 23569914 152 16836548079156670285 25222932 49 16269649035854508327 340366 18 18342457058031464351 34797466 226 18187363268681013231 376196 1 17682683179129720948 4017518 198 17913788356642698772 4066623 53 18041278773543778476 46194498 28 18335426772177276350 463206 1 17489867128839973807 5081480 168 18337409161524469029 513532 50 17603587443579007590 > 690.7 13.78 4.23 2.72 19.93 4.36 -0.54 -7.07 3.77 -6.48 3.11 -1.22 -0.03 2.42 > 1488.977 > 382.1 > 2 5 10 $$$$