@MOLECULE DB02640 67 69 1 SMALL USER_CHARGES @ATOM 1 O1 3.6709 -4.0838 -2.9165 O.2 1 noname -0.2606 2 C1 2.9339 -3.3909 -2.1821 C.2 1 noname 0.0960 3 O2 2.0663 -2.5143 -2.7310 O.3 1 noname -0.2053 4 C2 3.0060 -3.5202 -0.8302 C.2 1 noname 0.0563 5 C3 1.2290 -1.7272 -1.8968 C.3 1 noname 0.0943 6 C4 4.1545 -3.8662 -0.2556 C.2 1 noname -0.0216 7 C5 1.5189 -0.2188 -2.1461 C.3 1 noname 0.0925 8 C6 -0.2307 -2.2603 -1.9759 C.3 1 noname -0.0207 9 C7 4.2251 -3.9927 1.0664 C.2 1 noname -0.0551 10 O3 2.0353 -0.0466 -3.4576 O.3 1 noname -0.3780 11 C8 0.3146 0.7461 -1.9313 C.3 1 noname 0.0504 12 C9 -1.2231 -1.3497 -2.7568 C.3 1 noname -0.0185 13 C10 5.3736 -4.3386 1.6410 C.2 1 noname -0.0614 14 C11 2.2998 1.3299 -3.6851 C.3 1 noname 0.0361 15 C12 -1.0415 0.1421 -2.3817 C.3 1 noname 0.1000 16 C13 0.2327 1.1387 -0.4548 C.3 1 noname 0.1006 17 C14 5.4442 -4.4651 2.9631 C.2 1 noname -0.0614 18 O4 -2.0881 0.5618 -1.4900 O.3 1 noname -0.3689 19 C15 -2.1086 1.1311 -2.8122 C.3 1 noname 0.0771 20 O5 1.4350 1.7894 -0.0706 O.3 1 noname -0.3654 21 C16 0.3417 2.6592 -0.3246 C.3 1 noname 0.0911 22 C17 -0.0023 0.1138 0.6567 C.3 1 noname -0.0327 23 C18 6.5927 -4.8111 3.5377 C.2 1 noname -0.0551 24 C19 -0.2760 3.1030 1.0030 C.3 1 noname -0.0054 25 C20 6.6633 -4.9376 4.8598 C.2 1 noname -0.0219 26 C21 -0.1742 4.5241 1.1247 C.2 1 noname -0.0821 27 C22 7.8118 -5.2835 5.4343 C.2 1 noname 0.0545 28 C23 -0.6490 5.1346 2.2067 C.2 1 noname -0.0813 29 C24 7.8840 -5.4128 6.7863 C.2 1 noname 0.0906 30 C25 -0.5472 6.5558 2.3284 C.3 1 noname -0.0442 31 C26 -1.2614 4.3699 3.2483 C.3 1 noname -0.0442 32 O6 8.9634 -5.7380 7.3263 O.2 1 noname -0.2624 33 O7 6.7898 -5.1901 7.5450 O.3 1 noname -0.2212 34 H1 2.1339 -3.3447 -0.2004 H 1 noname 0.0686 35 H2 1.5253 -1.8947 -0.8613 H 1 noname 0.0637 36 H3 5.0380 -4.0461 -0.8683 H 1 noname 0.0624 37 H4 2.3106 0.0818 -1.4599 H 1 noname 0.0635 38 H5 -0.1731 -3.1873 -2.5463 H 1 noname 0.0295 39 H6 -0.5931 -2.2745 -0.9480 H 1 noname 0.0295 40 H7 3.3417 -3.8128 1.6791 H 1 noname 0.0622 41 H8 0.4905 1.6316 -2.5420 H 1 noname 0.0391 42 H9 -0.9554 -1.4341 -3.8100 H 1 noname 0.0298 43 H10 -2.2233 -1.6280 -2.4247 H 1 noname 0.0298 44 H11 6.2570 -4.5185 1.0284 H 1 noname 0.0622 45 H12 2.3986 1.8438 -2.7289 H 1 noname 0.0529 46 H13 3.2260 1.4333 -4.2505 H 1 noname 0.0529 47 H14 1.4780 1.7692 -4.2505 H 1 noname 0.0529 48 H15 4.5608 -4.2853 3.5757 H 1 noname 0.0622 49 H16 -1.7971 2.1732 -2.8828 H 1 noname 0.0597 50 H17 -2.8787 0.7460 -3.4805 H 1 noname 0.0597 51 H18 0.1789 3.5233 -0.9688 H 1 noname 0.0637 52 H19 0.0843 -0.8926 0.2472 H 1 noname 0.0261 53 H20 0.7415 0.2520 1.4415 H 1 noname 0.0261 54 H21 -1.0000 0.2520 1.0733 H 1 noname 0.0261 55 H22 7.4761 -4.9909 2.9251 H 1 noname 0.0622 56 H23 -1.3439 2.8879 0.9647 H 1 noname 0.0337 57 H24 0.3335 2.6953 1.8095 H 1 noname 0.0337 58 H25 5.7799 -4.7577 5.4724 H 1 noname 0.0624 59 H26 0.2805 5.1632 0.3677 H 1 noname 0.0576 60 H27 8.6839 -5.4590 4.8045 H 1 noname 0.0686 61 H28 -0.5275 6.8297 3.3832 H 1 noname 0.0276 62 H29 0.3695 6.8969 1.8473 H 1 noname 0.0276 63 H30 -1.4059 7.0241 1.8473 H 1 noname 0.0276 64 H31 -1.1385 3.3072 3.0392 H 1 noname 0.0276 65 H32 -0.7891 4.6098 4.2009 H 1 noname 0.0276 66 H33 -2.3235 4.6098 3.2988 H 1 noname 0.0276 67 H34 7.0289 -5.2388 8.4735 H 1 noname 0.2216 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 11 15 1 15 11 16 1 16 12 15 1 17 13 17 1 18 15 18 1 19 15 19 1 20 16 20 1 21 16 21 1 22 16 22 1 23 17 23 2 24 18 19 1 25 20 21 1 26 21 24 1 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 29 1 32 28 30 1 33 28 31 1 34 29 32 2 35 29 33 1 36 4 34 1 37 5 35 1 38 6 36 1 39 7 37 1 40 8 38 1 41 8 39 1 42 9 40 1 43 11 41 1 44 12 42 1 45 12 43 1 46 13 44 1 47 14 45 1 48 14 46 1 49 14 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 22 53 1 56 22 54 1 57 23 55 1 58 24 56 1 59 24 57 1 60 25 58 1 61 26 59 1 62 27 60 1 63 30 61 1 64 30 62 1 65 30 63 1 66 31 64 1 67 31 65 1 68 31 66 1 69 33 67 1 @SUBSTRUCTURE 1 noname 1