@MOLECULE 71586902 62 63 1 SMALL USER_CHARGES @ATOM 1 O1 2.6315 -1.9495 -6.0413 O.3 1 noname -0.2647 2 O2 5.1430 -1.6395 -4.9730 O.3 1 noname -0.2624 3 O3 6.7977 -0.1617 -9.2491 O.3 1 noname -0.1511 4 O4 7.5958 0.5220 -11.2703 O.2 1 noname -0.2567 5 N1 0.1821 -0.1766 -3.9334 N.3 1 noname -0.3015 6 N2 6.1129 -4.7325 -3.2182 N.3 1 noname -0.3015 7 C1 0.8466 -1.3245 -4.5482 C.3 1 noname 0.0223 8 C2 5.7376 -3.3265 -3.3586 C.3 1 noname 0.0223 9 C3 1.9860 -0.8346 -5.4441 C.3 1 noname 0.0662 10 C4 5.5075 -3.0052 -4.8366 C.3 1 noname 0.0662 11 C5 -0.9067 -0.6447 -3.0773 C.3 1 noname -0.0046 12 C6 1.1468 0.5719 -3.1293 C.3 1 noname -0.0046 13 C7 6.3327 -5.0396 -1.8058 C.3 1 noname -0.0046 14 C8 5.0398 -5.5777 -3.7393 C.3 1 noname -0.0046 15 C9 3.6369 -1.5173 -6.8317 C.2 1 noname 0.0267 16 C10 4.9400 -1.3560 -6.2772 C.2 1 noname 0.0381 17 C11 4.4550 -0.7765 -9.0051 C.2 1 noname -0.0037 18 C12 3.3729 -1.2323 -8.2012 C.2 1 noname 0.0020 19 C13 5.7806 -0.6105 -8.4413 C.2 1 noname 0.0132 20 C14 6.0326 -0.9018 -7.0705 C.2 1 noname 0.0229 21 C15 4.2731 -0.4643 -10.3751 C.2 1 noname 0.0100 22 C16 -1.9163 -1.4280 -3.9188 C.3 1 noname -0.0524 23 C17 0.4513 1.7733 -2.4859 C.3 1 noname -0.0524 24 C18 7.4558 -4.1551 -1.2605 C.3 1 noname -0.0524 25 C19 5.4325 -7.0491 -3.5925 C.3 1 noname -0.0524 26 C20 5.3523 -0.0182 -11.1764 C.2 1 noname 0.0703 27 C21 2.9482 -0.6053 -10.9720 C.3 1 noname -0.0389 28 C22 6.6272 0.1293 -10.5847 C.2 1 noname 0.1122 29 H1 0.1273 -1.8825 -5.1477 H 1 noname 0.0454 30 H2 1.2496 -1.9714 -3.7689 H 1 noname 0.0454 31 H3 4.8217 -3.1373 -2.7988 H 1 noname 0.0454 32 H4 6.5377 -2.6964 -2.9700 H 1 noname 0.0454 33 H5 1.5831 -0.1877 -6.2234 H 1 noname 0.0585 34 H6 2.7053 -0.2766 -4.8446 H 1 noname 0.0585 35 H7 4.7075 -3.6353 -5.2252 H 1 noname 0.0585 36 H8 6.4234 -3.1944 -5.3965 H 1 noname 0.0585 37 H9 -1.4022 0.2112 -2.6189 H 1 noname 0.0427 38 H10 -0.5038 -1.2916 -2.2980 H 1 noname 0.0427 39 H11 1.5498 -0.0749 -2.3500 H 1 noname 0.0427 40 H12 1.9586 0.9209 -3.7675 H 1 noname 0.0427 41 H13 5.4168 -4.8503 -1.2460 H 1 noname 0.0427 42 H14 6.6125 -6.0878 -1.7012 H 1 noname 0.0427 43 H15 4.1239 -5.3884 -3.1795 H 1 noname 0.0427 44 H16 4.8758 -5.3488 -4.7924 H 1 noname 0.0427 45 H17 2.4388 -1.3509 -8.5934 H 1 noname 0.0658 46 H18 6.9640 -0.7892 -6.6701 H 1 noname 0.0679 47 H19 1.1706 2.3313 -1.8864 H 1 noname 0.0243 48 H20 -0.3604 1.4242 -1.8476 H 1 noname 0.0243 49 H21 0.0484 2.4201 -3.2651 H 1 noname 0.0243 50 H22 -2.7281 -1.7770 -3.2806 H 1 noname 0.0243 51 H23 -2.3193 -0.7811 -4.6981 H 1 noname 0.0243 52 H24 -1.4209 -2.2838 -4.3772 H 1 noname 0.0243 53 H25 4.6324 -7.6792 -3.9810 H 1 noname 0.0243 54 H26 5.5964 -7.2780 -2.5394 H 1 noname 0.0243 55 H27 6.3484 -7.2383 -4.1523 H 1 noname 0.0243 56 H28 7.6197 -4.3840 -0.2074 H 1 noname 0.0243 57 H29 7.1760 -3.1068 -1.3651 H 1 noname 0.0243 58 H30 8.3717 -4.3443 -1.8203 H 1 noname 0.0243 59 H31 5.2117 0.1933 -12.1643 H 1 noname 0.0689 60 H32 2.6180 0.3601 -11.3556 H 1 noname 0.0280 61 H33 2.2449 -0.9560 -10.2168 H 1 noname 0.0280 62 H34 2.9927 -1.3251 -11.7893 H 1 noname 0.0280 @BOND 1 1 9 1 2 1 15 1 3 2 10 1 4 2 16 1 5 3 19 1 6 3 28 1 7 4 28 2 8 5 7 1 9 5 11 1 10 5 12 1 11 6 8 1 12 6 13 1 13 6 14 1 14 7 9 1 15 7 29 1 16 7 30 1 17 8 10 1 18 8 31 1 19 8 32 1 20 9 33 1 21 9 34 1 22 10 35 1 23 10 36 1 24 11 22 1 25 11 37 1 26 11 38 1 27 12 23 1 28 12 39 1 29 12 40 1 30 13 24 1 31 13 41 1 32 13 42 1 33 14 25 1 34 14 43 1 35 14 44 1 36 15 16 2 37 15 18 1 38 16 20 1 39 17 18 2 40 17 19 1 41 17 21 1 42 18 45 1 43 19 20 2 44 20 46 1 45 21 26 2 46 21 27 1 47 22 50 1 48 22 51 1 49 22 52 1 50 23 47 1 51 23 48 1 52 23 49 1 53 24 56 1 54 24 57 1 55 24 58 1 56 25 53 1 57 25 54 1 58 25 55 1 59 26 28 1 60 26 59 1 61 27 60 1 62 27 61 1 63 27 62 1 @SUBSTRUCTURE 1 noname 1