@MOLECULE DB01669 73 75 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8512 -1.4856 0.4331 O.2 1 noname -0.2518 2 C1 -1.4226 -0.4967 1.0663 C.2 1 noname 0.1027 3 O2 -2.0612 -0.0137 2.2605 O.3 1 noname -0.2001 4 C2 -0.2431 0.2444 0.6454 C.2 1 noname 0.0237 5 C3 -2.7789 -1.1117 2.8494 C.3 1 noname 0.0760 6 N1 0.9503 -0.2219 0.2358 N.3 1 noname 0.0562 7 C4 -0.2944 1.5759 0.5720 C.2 1 noname -0.0082 8 C5 -2.0880 -1.4601 4.2087 C.3 1 noname 0.0016 9 C6 -4.3036 -0.8106 2.8816 C.3 1 noname -0.0194 10 C7 1.3461 -1.6157 0.0998 C.2 1 noname 0.0831 11 C8 1.8143 0.8873 -0.0378 C.3 1 noname 0.0150 12 C9 0.9317 2.1317 0.0994 C.3 1 noname -0.0192 13 C10 -1.8635 -0.3527 5.1065 C.2 1 noname -0.0368 14 C11 -2.6460 -2.6882 4.9578 C.3 1 noname -0.0565 15 C12 -4.8108 -0.5937 1.4545 C.3 1 noname -0.0603 16 C13 -4.5571 0.4505 3.7101 C.3 1 noname -0.0603 17 O3 0.5642 -2.5176 0.4707 O.2 1 noname -0.2769 18 C14 2.6771 -1.9840 -0.4785 C.2 1 noname 0.1062 19 C15 -0.5977 -0.0632 5.4008 C.2 1 noname 0.0167 20 N2 3.6762 -2.5605 0.2085 N.2 1 noname -0.1566 21 C16 3.0991 -1.7347 -1.7834 C.2 1 noname 0.1222 22 C17 -0.2499 1.0109 6.2709 C.2 1 noname 0.0131 23 C18 4.7562 -2.5193 -0.5921 C.2 1 noname 0.1192 24 O4 4.4198 -2.0335 -1.8126 O.3 1 noname -0.3032 25 O5 -0.9656 1.9744 6.6200 O.2 1 noname -0.2993 26 N3 1.1302 0.7343 6.6637 N.3 1 noname -0.0782 27 C19 6.1189 -2.8146 -0.1004 C.3 1 noname 0.0715 28 C20 1.8611 2.0133 6.5693 C.3 1 noname 0.0214 29 C21 6.6096 -1.6443 0.7860 C.2 1 noname 0.1403 30 C22 3.2238 1.7575 6.1600 C.2 1 noname -0.0667 31 O6 7.5752 -0.9031 0.5016 O.2 1 noname -0.2957 32 C23 5.7557 -1.5073 2.0668 C.3 1 noname 0.0363 33 C24 3.4572 1.1799 4.9827 C.2 1 noname -0.0617 34 C25 6.0158 -0.2390 2.8760 C.3 1 noname 0.0796 35 C26 4.6736 0.8950 4.5228 C.2 1 noname -0.0560 36 O7 6.9844 -0.5077 3.8790 O.3 1 noname -0.3884 37 C27 4.7681 0.0706 3.4913 C.2 1 noname -0.0534 38 C28 5.8410 1.4615 5.1239 C.3 1 noname -0.0400 39 H1 -2.6834 -1.9746 2.1904 H 1 noname 0.0618 40 H2 -1.1945 2.1225 0.8533 H 1 noname 0.0595 41 H3 -1.0619 -1.6882 3.9206 H 1 noname 0.0370 42 H4 -4.8449 -1.6444 3.3285 H 1 noname 0.0324 43 H5 2.5631 0.9011 0.7542 H 1 noname 0.0443 44 H6 2.1236 0.7915 -1.0786 H 1 noname 0.0443 45 H7 0.7387 2.5484 -0.8891 H 1 noname 0.0324 46 H8 1.3255 2.7682 0.8918 H 1 noname 0.0324 47 H9 -2.6435 0.2600 5.5586 H 1 noname 0.0581 48 H10 -2.5710 -2.5232 6.0326 H 1 noname 0.0237 49 H11 -3.6909 -2.8364 4.6849 H 1 noname 0.0237 50 H12 -2.0703 -3.5727 4.6849 H 1 noname 0.0237 51 H13 -4.9800 -1.5595 0.9783 H 1 noname 0.0234 52 H14 -5.7454 -0.0335 1.4823 H 1 noname 0.0234 53 H15 -4.0682 -0.0335 0.8862 H 1 noname 0.0234 54 H16 -4.5076 0.2043 4.7708 H 1 noname 0.0234 55 H17 -3.7996 1.1981 3.4749 H 1 noname 0.0234 56 H18 -5.5446 0.8473 3.4749 H 1 noname 0.0234 57 H19 0.1502 -0.7025 4.9316 H 1 noname 0.0671 58 H20 2.5068 -1.3735 -2.6241 H 1 noname 0.0926 59 H21 1.5038 -0.1612 6.9440 H 1 noname 0.1316 60 H22 6.0243 -3.6935 0.5373 H 1 noname 0.0434 61 H23 6.7563 -2.8483 -0.9839 H 1 noname 0.0434 62 H24 1.4005 2.5884 5.7661 H 1 noname 0.0477 63 H25 1.9141 2.4284 7.5758 H 1 noname 0.0477 64 H26 4.1011 2.0076 6.7566 H 1 noname 0.0589 65 H27 4.7223 -1.4284 1.7292 H 1 noname 0.0376 66 H28 6.0560 -2.3308 2.7148 H 1 noname 0.0376 67 H29 2.6011 0.9250 4.3580 H 1 noname 0.0622 68 H30 6.3912 0.6154 2.3128 H 1 noname 0.0650 69 H31 6.5866 -0.3974 4.7457 H 1 noname 0.2109 70 H32 3.8228 -0.3514 3.1500 H 1 noname 0.0605 71 H33 5.7490 1.4169 6.2090 H 1 noname 0.0279 72 H34 6.7204 0.8990 4.8103 H 1 noname 0.0279 73 H35 5.9434 2.5004 4.8103 H 1 noname 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 8 14 1 14 9 15 1 15 9 16 1 16 10 17 2 17 10 18 1 18 11 12 1 19 13 19 2 20 18 20 1 21 18 21 2 22 19 22 1 23 20 23 2 24 21 24 1 25 22 25 2 26 22 26 1 27 23 27 1 28 23 24 1 29 26 28 1 30 27 29 1 31 28 30 1 32 29 31 2 33 29 32 1 34 30 33 2 35 32 34 1 36 33 35 1 37 34 36 1 38 34 37 1 39 35 38 1 40 35 37 2 41 5 39 1 42 7 40 1 43 8 41 1 44 9 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 13 47 1 50 14 48 1 51 14 49 1 52 14 50 1 53 15 51 1 54 15 52 1 55 15 53 1 56 16 54 1 57 16 55 1 58 16 56 1 59 19 57 1 60 21 58 1 61 26 59 1 62 27 60 1 63 27 61 1 64 28 62 1 65 28 63 1 66 30 64 1 67 32 65 1 68 32 66 1 69 33 67 1 70 34 68 1 71 36 69 1 72 37 70 1 73 38 71 1 74 38 72 1 75 38 73 1 @SUBSTRUCTURE 1 noname 1