@MOLECULE DB04131 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 0.4885 -7.0168 -5.0092 O.2 1 noname -0.2894 2 C1 0.6392 -5.8228 -5.3470 C.2 1 noname 0.0953 3 C2 0.0450 -4.6923 -4.6063 C.2 1 noname 0.0416 4 C3 1.4243 -5.4115 -6.5185 C.2 1 noname 0.0448 5 C4 -0.8602 -5.1162 -3.6288 C.2 1 noname 0.0593 6 C5 0.3353 -3.3066 -4.8555 C.2 1 noname 0.0297 7 C6 1.9258 -6.4710 -7.3330 C.2 1 noname 0.0472 8 C7 1.6827 -4.0256 -6.8456 C.2 1 noname 0.0288 9 O2 -1.1901 -6.4159 -3.4725 O.3 1 noname -0.2744 10 C8 -1.4104 -4.0954 -2.8113 C.2 1 noname 0.0116 11 C9 1.1921 -2.8958 -6.0006 C.2 1 noname 0.0817 12 C10 -0.2746 -2.2818 -4.0828 C.2 1 noname -0.0186 13 O3 1.6799 -7.7622 -7.0251 O.3 1 noname -0.2775 14 C11 2.6911 -6.1240 -8.4767 C.2 1 noname -0.0044 15 C12 2.4472 -3.6973 -7.9978 C.2 1 noname -0.0211 16 C13 -1.1562 -2.7065 -3.0475 C.2 1 noname -0.0043 17 C14 -2.0921 -4.5899 -1.5791 C.3 1 noname 0.0913 18 O4 1.4781 -1.7020 -6.2363 O.2 1 noname -0.2940 19 C15 2.9503 -4.7613 -8.8073 C.2 1 noname -0.0233 20 C16 -1.8544 -1.7014 -2.1881 C.3 1 noname 0.0320 21 O5 -1.3424 -4.2892 -0.3627 O.3 1 noname -0.3443 22 C17 -3.4162 -3.7977 -1.5323 C.3 1 noname 0.0071 23 C18 -3.1791 -2.2570 -1.5413 C.3 1 noname 0.0714 24 C19 -0.0132 -4.8612 -0.2063 C.3 1 noname 0.1602 25 O6 -3.2997 -1.8538 -0.1843 O.3 1 noname -0.3893 26 C20 -4.3359 -1.6604 -2.3392 C.3 1 noname -0.0265 27 O7 0.4422 -4.6540 1.1910 O.3 1 noname -0.3468 28 C21 0.9896 -4.2227 -1.2490 C.3 1 noname 0.0166 29 C22 -4.2832 -0.1339 -2.2502 C.3 1 noname -0.0626 30 C23 1.8880 -4.4974 1.4155 C.3 1 noname 0.0854 31 C24 1.5874 -2.9467 -0.6502 C.3 1 noname 0.0424 32 C25 2.5367 -3.4152 0.4744 C.3 1 noname 0.0957 33 C26 2.5858 -5.8423 1.2029 C.3 1 noname -0.0359 34 N1 2.3561 -2.2414 -1.6745 N.3 1 noname -0.3035 35 O8 3.7267 -3.9375 -0.0977 O.3 1 noname -0.3887 36 C27 2.9270 -1.0229 -1.1027 C.3 1 noname -0.0132 37 C28 3.4332 -3.1047 -2.1562 C.3 1 noname -0.0132 38 H1 -1.2426 -6.6224 -2.5365 H 1 noname 0.2182 39 H2 -0.0769 -1.2271 -4.2739 H 1 noname 0.0633 40 H3 1.6603 -7.8655 -6.0708 H 1 noname 0.2182 41 H4 3.0861 -6.9170 -9.1116 H 1 noname 0.0650 42 H5 2.6428 -2.6561 -8.2540 H 1 noname 0.0630 43 H6 -2.1656 -5.6772 -1.6004 H 1 noname 0.0658 44 H7 3.5423 -4.5293 -9.6927 H 1 noname 0.0623 45 H8 -1.1620 -1.4987 -1.3711 H 1 noname 0.0345 46 H9 -2.1440 -0.9005 -2.8684 H 1 noname 0.0345 47 H10 -3.9410 -4.0335 -2.4581 H 1 noname 0.0326 48 H11 -3.8739 -4.0329 -0.5714 H 1 noname 0.0326 49 H12 -0.1110 -5.9364 -0.3566 H 1 noname 0.0922 50 H13 -3.3496 -2.6309 0.3772 H 1 noname 0.2108 51 H14 -4.1646 -1.9215 -3.3835 H 1 noname 0.0293 52 H15 -5.2543 -1.9737 -1.8427 H 1 noname 0.0293 53 H16 1.8182 -4.9197 -1.3738 H 1 noname 0.0335 54 H17 0.4052 -3.9102 -2.1144 H 1 noname 0.0335 55 H18 -4.2727 0.1689 -1.2031 H 1 noname 0.0231 56 H19 -3.3802 0.2277 -2.7420 H 1 noname 0.0231 57 H20 -5.1591 0.2892 -2.7420 H 1 noname 0.0231 58 H21 1.9631 -4.1808 2.4559 H 1 noname 0.0629 59 H22 0.8278 -2.2418 -0.3121 H 1 noname 0.0496 60 H23 2.8489 -2.5456 1.0527 H 1 noname 0.0644 61 H24 2.8173 -6.2884 2.1701 H 1 noname 0.0258 62 H25 1.9286 -6.5082 0.6436 H 1 noname 0.0258 63 H26 3.5086 -5.6884 0.6436 H 1 noname 0.0258 64 H27 4.3288 -4.2018 0.6018 H 1 noname 0.2106 65 H28 2.8983 -1.0841 -0.0148 H 1 noname 0.0394 66 H29 3.9600 -0.9158 -1.4335 H 1 noname 0.0394 67 H30 2.3482 -0.1606 -1.4335 H 1 noname 0.0394 68 H31 3.9651 -3.5310 -1.3057 H 1 noname 0.0394 69 H32 3.0121 -3.9078 -2.7611 H 1 noname 0.0394 70 H33 4.1253 -2.5189 -2.7611 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 2 12 7 13 1 13 7 14 1 14 8 15 2 15 8 11 1 16 10 16 2 17 10 17 1 18 11 18 2 19 12 16 1 20 14 19 2 21 15 19 1 22 16 20 1 23 17 21 1 24 17 22 1 25 20 23 1 26 24 21 1 27 22 23 1 28 23 25 1 29 23 26 1 30 24 27 1 31 24 28 1 32 26 29 1 33 27 30 1 34 28 31 1 35 30 32 1 36 30 33 1 37 31 34 1 38 31 32 1 39 32 35 1 40 34 36 1 41 34 37 1 42 9 38 1 43 12 39 1 44 13 40 1 45 14 41 1 46 15 42 1 47 17 43 1 48 19 44 1 49 20 45 1 50 20 46 1 51 22 47 1 52 22 48 1 53 24 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 31 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 33 63 1 68 35 64 1 69 36 65 1 70 36 66 1 71 36 67 1 72 37 68 1 73 37 69 1 74 37 70 1 @SUBSTRUCTURE 1 noname 1