70680342 -OEChem-04232403273D 84 86 0 1 0 0 0 0 0999 V2000 -1.9109 -0.6371 0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 2.0302 0.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 -2.3933 0.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 1.2674 0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 0.0380 0.9654 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9585 -0.1076 1.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 -4.6510 -2.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5851 3.5088 1.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 -5.9218 -0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0815 2.4534 -1.3911 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0725 -0.1282 -0.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -3.3127 2.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 -2.3249 2.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0906 3.3802 -0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 -0.3700 -2.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 4.0424 -0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 2.7260 1.3941 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5192 -2.4094 -1.4463 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 2.4454 -1.7866 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 0.0069 1.3828 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4230 0.9739 1.1877 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8374 0.7722 1.8610 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1382 1.9443 0.9197 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7960 -2.0551 0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1372 -2.6731 -1.1029 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8694 -4.1813 -1.1078 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8899 2.8191 0.7364 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4881 -4.5088 -0.5363 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8154 0.2952 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2761 -3.8000 0.8039 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8726 1.8342 -0.6691 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0293 0.7011 -0.0745 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2488 1.3265 -1.1101 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9120 0.4815 -0.0201 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9448 -0.5850 0.5000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1329 -4.0067 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 -1.3728 1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1386 3.3778 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -1.2759 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 3.4993 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2252 4.0968 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4086 -1.2639 -2.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 3.9583 -2.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -0.7274 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 1.4319 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 1.1364 2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4202 1.5323 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -2.4058 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 -2.1962 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6469 -4.7185 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0872 3.5761 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 -4.2138 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 -0.1253 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -0.4967 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 -4.1616 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 2.6132 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -0.0224 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 0.7520 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2444 1.1308 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 -1.2992 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3654 2.8415 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2253 -3.0642 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 -3.5942 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 -5.0663 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7295 0.4166 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 2.0416 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 -0.7129 2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -1.8981 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 -4.1918 -2.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 4.3201 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 -6.1871 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1679 2.9760 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7838 -0.7400 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 -3.4444 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7848 4.7761 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8346 4.6792 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8617 3.3687 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6770 -2.0872 -3.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6971 -0.3172 -2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9469 -1.3698 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9588 -2.8120 2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 3.1120 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 4.7069 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 4.4008 -3.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 24 1 0 0 0 0 3 30 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 32 1 0 0 0 0 5 35 1 0 0 0 0 6 22 1 0 0 0 0 6 65 1 0 0 0 0 7 26 1 0 0 0 0 7 69 1 0 0 0 0 8 27 1 0 0 0 0 8 70 1 0 0 0 0 9 28 1 0 0 0 0 9 71 1 0 0 0 0 10 33 1 0 0 0 0 10 72 1 0 0 0 0 11 34 1 0 0 0 0 11 73 1 0 0 0 0 12 36 1 0 0 0 0 12 74 1 0 0 0 0 13 37 1 0 0 0 0 13 81 1 0 0 0 0 14 38 2 0 0 0 0 15 39 2 0 0 0 0 16 40 2 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 17 61 1 0 0 0 0 18 25 1 0 0 0 0 18 39 1 0 0 0 0 18 62 1 0 0 0 0 19 31 1 0 0 0 0 19 40 1 0 0 0 0 19 66 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 29 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 36 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 37 1 0 0 0 0 35 60 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 M END > 70680342 > 1.4 > 1 5 3 13 10 15 9 6 12 4 14 11 16 2 7 8 > 54 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.57 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 -0.73 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.3 24 0.56 25 0.3 26 0.28 27 0.56 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.3 32 0.56 33 0.28 34 0.28 35 0.28 36 0.28 37 0.28 38 0.57 39 0.57 4 -0.56 40 0.57 41 0.06 42 0.06 43 0.06 5 -0.56 6 -0.68 61 0.37 62 0.37 65 0.4 66 0.37 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 73 0.4 74 0.4 8 -0.68 81 0.4 9 -0.68 > 16.6 > 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 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 19 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 2 20 21 22 23 27 rings 6 3 24 25 26 28 30 rings 6 5 31 32 33 34 35 rings > 43 > 15 > 0 > 0 > 0 > 0 > 1 > 8 > 04367F1600000001 > 102.0986 > 152.475 > 10940486 97 18336840787734857876 11445158 3 17750819794533209589 11513181 2 18059013852976610694 11578080 2 15575834985384077843 12788726 201 18269839877020190594 16628084 112 18192161614417820355 21133410 221 15741298072715225826 21703447 108 17770493446172912976 22440779 20 16810393343053307739 4017518 198 18199760133224504022 508706 21 17916043393964867686 6036956 94 18048885379294039196 > 776.07 12.95 7.7 2.51 10.06 5.31 0.9 -9.91 0.94 -5.25 1.71 -1.16 0.04 -6.73 > 1591.286 > 436.8 > 2 5 10 $$$$