@MOLECULE 76962897 81 88 1 SMALL USER_CHARGES @ATOM 1 N1 5.1501 -1.6694 -0.2708 N.3 1 noname -0.3063 2 C1 8.4720 -3.1745 2.4228 C.3 1 noname 0.0473 3 C2 1.3737 1.2789 -1.7826 C.3 1 noname 0.0473 4 C3 -1.2043 1.9008 -1.8168 C.3 1 noname 0.0436 5 C4 10.2650 -1.8447 3.9052 C.3 1 noname 0.0436 6 C5 9.8248 -2.9459 1.6206 C.3 1 noname -0.0385 7 C6 1.0668 2.2437 -2.9909 C.3 1 noname -0.0385 8 C7 -0.4660 2.6172 -3.0185 C.3 1 noname -0.0411 9 C8 10.8753 -2.1526 2.4808 C.3 1 noname -0.0411 10 C9 0.4359 0.0686 -1.9867 C.2 1 noname -0.0486 11 C10 0.8955 2.0330 -0.5288 C.2 1 noname -0.0486 12 C11 8.0137 -1.8505 3.0315 C.2 1 noname -0.0486 13 C12 8.8392 -3.8718 3.7368 C.2 1 noname -0.0486 14 C13 7.4336 -3.9287 1.5015 C.3 1 noname -0.0382 15 C14 2.8961 1.1134 -1.9974 C.3 1 noname -0.0382 16 C15 9.7887 -3.1490 4.5242 C.2 1 noname -0.0485 17 C16 8.9867 -1.0830 3.7229 C.2 1 noname -0.0485 18 C17 -0.5017 2.3408 -0.5605 C.2 1 noname -0.0485 19 C18 -0.9483 0.4268 -1.9760 C.2 1 noname -0.0485 20 C19 7.0919 -3.4833 0.0376 C.3 1 noname -0.0392 21 C20 3.3840 0.0023 -1.0674 C.3 1 noname -0.0392 22 C21 0.7622 -1.2810 -2.2712 C.2 1 noname -0.0567 23 C22 8.2310 -5.0277 4.2905 C.2 1 noname -0.0567 24 C23 6.6971 -1.4915 3.2707 C.2 1 noname -0.0567 25 C24 1.6582 2.5307 0.5553 C.2 1 noname -0.0567 26 C25 6.5970 -2.0231 -0.2181 C.3 1 noname -0.0021 27 C26 4.8700 -0.3914 -0.9954 C.3 1 noname -0.0021 28 C27 -1.9407 -0.5393 -2.2066 C.2 1 noname -0.0579 29 C28 -1.0973 3.0864 0.4688 C.2 1 noname -0.0579 30 C29 8.6390 0.1417 4.3483 C.2 1 noname -0.0579 31 C30 10.0653 -3.5455 5.8480 C.2 1 noname -0.0579 32 C31 -0.2324 -2.2371 -2.5310 C.2 1 noname -0.0642 33 C32 1.0612 3.3092 1.5656 C.2 1 noname -0.0642 34 C33 8.5102 -5.4057 5.6174 C.2 1 noname -0.0642 35 C34 6.3282 -0.2222 3.7096 C.2 1 noname -0.0642 36 C35 -1.5868 -1.8678 -2.4934 C.2 1 noname -0.0639 37 C36 -0.3183 3.5810 1.5276 C.2 1 noname -0.0639 38 C37 7.2908 0.6087 4.2973 C.2 1 noname -0.0639 39 C38 9.4146 -4.6606 6.3914 C.2 1 noname -0.0639 40 C39 4.6118 -1.6300 1.1073 C.3 1 noname -0.0133 41 H1 10.9631 -1.3007 4.5413 H 1 noname 0.0402 42 H2 -2.2626 2.1512 -1.8236 H 1 noname 0.0402 43 H3 9.6150 -2.3944 0.7041 H 1 noname 0.0279 44 H4 10.2404 -3.8981 1.2907 H 1 noname 0.0279 45 H5 1.3380 1.7530 -3.9257 H 1 noname 0.0279 46 H6 1.6694 3.1498 -2.9282 H 1 noname 0.0279 47 H7 11.1213 -1.2158 1.9807 H 1 noname 0.0276 48 H8 11.8170 -2.7011 2.5013 H 1 noname 0.0276 49 H9 -0.9032 2.2885 -3.9613 H 1 noname 0.0276 50 H10 -0.5750 3.7016 -3.0344 H 1 noname 0.0276 51 H11 6.5099 -4.0950 2.0557 H 1 noname 0.0279 52 H12 7.8523 -4.9242 1.3541 H 1 noname 0.0279 53 H13 3.0885 0.8315 -3.0325 H 1 noname 0.0279 54 H14 3.4347 2.0409 -1.8027 H 1 noname 0.0279 55 H15 6.3858 -4.1882 -0.4012 H 1 noname 0.0280 56 H16 8.0454 -3.5381 -0.4878 H 1 noname 0.0280 57 H17 2.7785 -0.8911 -1.2198 H 1 noname 0.0280 58 H18 3.1440 0.3253 -0.0544 H 1 noname 0.0280 59 H19 7.5582 -5.5825 3.7641 H 1 noname 0.0625 60 H20 5.9981 -2.2425 3.1730 H 1 noname 0.0625 61 H21 1.7229 -1.6055 -2.3359 H 1 noname 0.0625 62 H22 2.6629 2.3715 0.6153 H 1 noname 0.0625 63 H23 5.2802 -0.4480 -2.0038 H 1 noname 0.0430 64 H24 5.4033 0.4223 -0.5038 H 1 noname 0.0430 65 H25 7.1027 -1.6161 -1.0937 H 1 noname 0.0430 66 H26 7.0170 -1.4430 0.6037 H 1 noname 0.0430 67 H27 -2.0931 3.3030 0.4414 H 1 noname 0.0625 68 H28 9.3105 0.6623 4.9216 H 1 noname 0.0625 69 H29 10.7047 -3.0003 6.4145 H 1 noname 0.0625 70 H30 -2.9254 -0.2796 -2.2002 H 1 noname 0.0625 71 H31 0.0295 -3.1945 -2.7646 H 1 noname 0.0622 72 H32 1.6293 3.6926 2.3210 H 1 noname 0.0622 73 H33 5.3630 0.0865 3.6224 H 1 noname 0.0622 74 H34 8.0403 -6.2121 6.0254 H 1 noname 0.0622 75 H35 9.5885 -4.9205 7.3631 H 1 noname 0.0622 76 H36 7.0146 1.4904 4.7250 H 1 noname 0.0622 77 H37 -0.7454 4.1488 2.2585 H 1 noname 0.0622 78 H38 -2.3041 -2.5619 -2.6920 H 1 noname 0.0622 79 H39 3.5533 -1.3718 1.0766 H 1 noname 0.0394 80 H40 4.7339 -2.6078 1.5732 H 1 noname 0.0394 81 H41 5.1517 -0.8813 1.6870 H 1 noname 0.0394 @BOND 1 1 26 1 2 1 27 1 3 1 40 1 4 2 6 1 5 2 12 1 6 2 13 1 7 2 14 1 8 3 7 1 9 3 10 1 10 3 11 1 11 3 15 1 12 4 8 1 13 4 18 1 14 4 19 1 15 4 42 1 16 5 9 1 17 5 16 1 18 5 17 1 19 5 41 1 20 6 9 1 21 6 43 1 22 6 44 1 23 7 8 1 24 7 45 1 25 7 46 1 26 8 49 1 27 8 50 1 28 9 47 1 29 9 48 1 30 10 19 1 31 10 22 2 32 11 18 1 33 11 25 2 34 12 17 1 35 12 24 2 36 13 16 1 37 13 23 2 38 14 20 1 39 14 51 1 40 14 52 1 41 15 21 1 42 15 53 1 43 15 54 1 44 16 31 2 45 17 30 2 46 18 29 2 47 19 28 2 48 20 26 1 49 20 55 1 50 20 56 1 51 21 27 1 52 21 57 1 53 21 58 1 54 22 32 1 55 22 61 1 56 23 34 1 57 23 59 1 58 24 35 1 59 24 60 1 60 25 33 1 61 25 62 1 62 26 65 1 63 26 66 1 64 27 63 1 65 27 64 1 66 28 36 1 67 28 70 1 68 29 37 1 69 29 67 1 70 30 38 1 71 30 68 1 72 31 39 1 73 31 69 1 74 32 36 2 75 32 71 1 76 33 37 2 77 33 72 1 78 34 39 2 79 34 74 1 80 35 38 2 81 35 73 1 82 36 78 1 83 37 77 1 84 38 76 1 85 39 75 1 86 40 79 1 87 40 80 1 88 40 81 1 @SUBSTRUCTURE 1 noname 1