@MOLECULE 59717251 61 65 1 SMALL USER_CHARGES @ATOM 1 I1 7.5917 1.6711 -1.8105 I 1 noname -0.0442 2 F1 5.6443 -1.8138 1.7787 F 1 noname -0.1615 3 O1 1.8599 -0.6217 2.4511 O.2 1 noname -0.2810 4 O2 -2.2590 0.9677 1.6620 O.2 1 noname -0.2610 5 O3 0.9222 -3.5383 -2.9137 O.2 1 noname -0.2896 6 O4 -7.6720 -0.8589 1.5450 O.2 1 noname -0.2667 7 O5 -4.7588 -0.9807 2.7849 O.3 1 noname -0.3870 8 N1 -0.3059 0.0002 2.2005 N.3 1 noname 0.1032 9 N2 -1.3558 -0.3525 0.0167 N.3 1 noname -0.1027 10 N3 1.8113 -3.0742 -0.8789 N.3 1 noname 0.0305 11 N4 3.1515 -1.9537 0.6956 N.3 1 noname -0.0103 12 N5 -6.2045 -0.8031 -0.1609 N.3 1 noname -0.1327 13 C1 -0.3061 0.4954 3.5968 C.3 1 noname 0.0267 14 C2 -0.4181 -0.6873 4.5903 C.3 1 noname -0.0350 15 C3 -1.5385 0.3394 4.5087 C.3 1 noname -0.0350 16 C4 0.8087 -0.6482 1.7473 C.2 1 noname 0.0857 17 C5 -1.3247 0.2162 1.2903 C.2 1 noname 0.0963 18 C6 0.8173 -1.3389 0.5073 C.2 1 noname 0.0598 19 C7 -0.2834 -1.1546 -0.4042 C.2 1 noname 0.0638 20 C8 1.9183 -2.1769 0.1458 C.2 1 noname -0.0679 21 C9 -0.1098 -1.8245 -1.6750 C.2 1 noname 0.0748 22 C10 -2.5568 -0.1651 -0.7184 C.2 1 noname -0.0091 23 C11 0.8682 -2.8577 -1.8490 C.2 1 noname 0.0567 24 C12 -0.8097 -1.4565 -2.9283 C.3 1 noname -0.0332 25 C13 -3.7467 -0.7424 -0.2041 C.2 1 noname -0.0030 26 C14 -2.6781 0.5697 -1.9356 C.2 1 noname -0.0282 27 C15 2.7186 -4.2036 -0.9547 C.3 1 noname 0.0006 28 C16 4.0963 -1.1509 0.1225 C.2 1 noname 0.0209 29 C17 -5.0158 -0.5577 -0.8129 C.2 1 noname -0.0123 30 C18 -3.8798 0.4992 -2.7010 C.2 1 noname -0.0444 31 C19 -5.0614 -0.0639 -2.1435 C.2 1 noname -0.0307 32 C20 5.3763 -1.1062 0.7133 C.2 1 noname 0.0252 33 C21 3.8576 -0.3600 -1.0322 C.2 1 noname -0.0360 34 C22 6.3869 -0.2957 0.1579 C.2 1 noname 0.0124 35 C23 4.8688 0.4415 -1.5838 C.2 1 noname -0.0412 36 C24 6.1372 0.4802 -0.9890 C.2 1 noname -0.0345 37 C25 -6.5087 -0.5971 1.1697 C.2 1 noname 0.1423 38 C26 -5.6728 -0.0153 2.2360 C.3 1 noname 0.1170 39 H1 0.6618 0.8498 3.9511 H 1 noname 0.0478 40 H2 -0.7109 -1.5882 4.0512 H 1 noname 0.0283 41 H3 0.2109 -0.6557 5.4800 H 1 noname 0.0283 42 H4 -2.3672 -0.0721 3.9324 H 1 noname 0.0283 43 H5 -1.6107 0.8265 5.4811 H 1 noname 0.0283 44 H6 3.5539 -2.8012 0.9421 H 1 noname 0.1353 45 H7 -1.3983 -2.3046 -3.2782 H 1 noname 0.0282 46 H8 -1.4692 -0.6091 -2.7408 H 1 noname 0.0282 47 H9 -0.0764 -1.1852 -3.6877 H 1 noname 0.0282 48 H10 -3.6772 -1.3049 0.6445 H 1 noname 0.0656 49 H11 -1.8651 1.0836 -2.3096 H 1 noname 0.0639 50 H12 2.1477 -5.1314 -0.9183 H 1 noname 0.0403 51 H13 3.2785 -4.1579 -1.8888 H 1 noname 0.0403 52 H14 3.4115 -4.1702 -0.1139 H 1 noname 0.0403 53 H15 -3.8949 0.8468 -3.6789 H 1 noname 0.0623 54 H16 -5.9370 -0.0717 -2.6931 H 1 noname 0.0639 55 H17 2.9451 -0.3512 -1.4885 H 1 noname 0.0640 56 H18 -6.9465 -1.0922 -0.7145 H 1 noname 0.1371 57 H19 7.3076 -0.2709 0.5911 H 1 noname 0.0665 58 H20 4.6756 0.9943 -2.4178 H 1 noname 0.0634 59 H21 -6.3128 0.3711 3.0292 H 1 noname 0.0661 60 H22 -5.0417 0.7603 1.8020 H 1 noname 0.0661 61 H23 -5.2639 -1.7299 3.1643 H 1 noname 0.2107 @BOND 1 1 36 1 2 2 32 1 3 3 16 2 4 4 17 2 5 5 23 2 6 6 37 2 7 7 38 1 8 7 61 1 9 8 13 1 10 8 16 1 11 8 17 1 12 9 17 1 13 9 19 1 14 9 22 1 15 10 20 1 16 10 23 1 17 10 27 1 18 11 20 1 19 11 28 1 20 11 44 1 21 12 29 1 22 12 37 1 23 12 56 1 24 13 14 1 25 13 15 1 26 13 39 1 27 14 15 1 28 14 40 1 29 14 41 1 30 15 42 1 31 15 43 1 32 16 18 1 33 18 19 1 34 18 20 2 35 19 21 2 36 21 23 1 37 21 24 1 38 22 25 1 39 22 26 2 40 24 45 1 41 24 46 1 42 24 47 1 43 25 29 2 44 25 48 1 45 26 30 1 46 26 49 1 47 27 50 1 48 27 51 1 49 27 52 1 50 28 32 2 51 28 33 1 52 29 31 1 53 30 31 2 54 30 53 1 55 31 54 1 56 32 34 1 57 33 35 2 58 33 55 1 59 34 36 2 60 34 57 1 61 35 36 1 62 35 58 1 63 37 38 1 64 38 59 1 65 38 60 1 @SUBSTRUCTURE 1 noname 1