@MOLECULE DB01411 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 0.5291 -0.6179 6.3659 O.2 1 noname -0.2936 2 C1 -0.0624 0.4319 6.0335 C.2 1 noname 0.0932 3 C2 -0.8752 0.4454 4.8818 C.2 1 noname 0.0238 4 C3 0.0863 1.6019 6.8143 C.2 1 noname 0.0946 5 C4 -1.5161 1.6706 4.4534 C.2 1 noname 0.0615 6 C5 -1.0299 -0.7468 4.1229 C.2 1 noname -0.0126 7 C6 -0.6028 2.7646 6.3879 C.2 1 noname 0.0890 8 O2 -1.3327 2.7753 5.2266 O.3 1 noname -0.1759 9 C7 -2.3453 1.7205 3.2931 C.2 1 noname 0.0252 10 C8 -1.8394 -0.6918 2.9487 C.2 1 noname -0.0483 11 C9 -0.8010 3.8982 7.1961 C.2 1 noname 0.1489 12 N1 -2.9580 2.8517 2.9184 N.3 1 noname -0.1291 13 C10 -2.4923 0.5115 2.5501 C.2 1 noname -0.0105 14 N2 -1.2882 5.0672 6.7871 N.2 1 noname -0.0950 15 N3 -0.7089 3.9486 8.5301 N.2 1 noname -0.2129 16 C11 -4.1282 2.7960 2.2678 C.2 1 noname 0.0829 17 N4 -1.4588 5.7786 7.8356 N.2 1 noname -0.1731 18 N5 -1.1198 5.1175 8.8786 N.3 1 noname 0.0627 19 O3 -4.6481 1.6888 2.0105 O.2 1 noname -0.2777 20 C12 -4.7638 3.9694 1.8791 C.2 1 noname -0.0222 21 C13 -5.9776 3.9116 1.2042 C.2 1 noname -0.0013 22 C14 -4.1857 5.2007 2.1653 C.2 1 noname -0.0013 23 C15 -6.6133 5.0851 0.8155 C.2 1 noname -0.0145 24 C16 -4.8213 6.3741 1.7765 C.2 1 noname -0.0145 25 C17 -6.0351 6.3163 1.1017 C.2 1 noname 0.0213 26 O4 -6.6525 7.4560 0.7242 O.3 1 noname -0.2725 27 C18 -6.2174 7.8213 -0.5772 C.3 1 noname 0.0534 28 C19 -6.9170 9.1129 -1.0051 C.3 1 noname -0.0287 29 C20 -6.4482 9.5065 -2.4073 C.3 1 noname -0.0470 30 C21 -7.1479 10.7981 -2.8351 C.3 1 noname 0.0054 31 C22 -6.7005 11.1737 -4.1732 C.2 1 noname -0.0579 32 C23 -7.2018 12.3209 -4.7771 C.2 1 noname -0.0653 33 C24 -5.7732 10.3842 -4.8431 C.2 1 noname -0.0653 34 C25 -6.7758 12.6785 -6.0510 C.2 1 noname -0.0635 35 C26 -5.3473 10.7417 -6.1170 C.2 1 noname -0.0635 36 C27 -5.8486 11.8889 -6.7210 C.2 1 noname -0.0696 37 H1 0.7078 1.6074 7.7097 H 1 noname 0.0693 38 H2 -0.5439 -1.6726 4.4310 H 1 noname 0.0631 39 H3 -1.9618 -1.5894 2.3425 H 1 noname 0.0623 40 H4 -2.5379 3.7463 3.1263 H 1 noname 0.1375 41 H5 -3.1179 0.5071 1.6575 H 1 noname 0.0640 42 H6 -1.1688 5.4633 9.8263 H 1 noname 0.2008 43 H7 -6.4310 2.9461 0.9799 H 1 noname 0.0631 44 H8 -3.2338 5.2460 2.6945 H 1 noname 0.0631 45 H9 -7.5651 5.0397 0.2863 H 1 noname 0.0650 46 H10 -4.3680 7.3396 2.0009 H 1 noname 0.0650 47 H11 -5.1521 8.0307 -0.4796 H 1 noname 0.0571 48 H12 -6.5573 7.0199 -1.2331 H 1 noname 0.0571 49 H13 -7.9801 8.8845 -1.0813 H 1 noname 0.0290 50 H14 -6.5749 9.8953 -0.3277 H 1 noname 0.0290 51 H15 -5.3851 9.7349 -2.3310 H 1 noname 0.0271 52 H16 -6.7903 8.7241 -3.0846 H 1 noname 0.0271 53 H17 -8.2124 10.5818 -2.9247 H 1 noname 0.0316 54 H18 -6.8072 11.5926 -2.1711 H 1 noname 0.0316 55 H19 -7.9289 12.9401 -4.2518 H 1 noname 0.0625 56 H20 -5.3801 9.4846 -4.3695 H 1 noname 0.0625 57 H21 -7.1690 13.5781 -6.5246 H 1 noname 0.0622 58 H22 -4.6201 10.1226 -6.6424 H 1 noname 0.0622 59 H23 -5.5146 12.1693 -7.7199 H 1 noname 0.0622 @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 5 8 1 8 5 9 1 9 6 10 2 10 7 11 1 11 7 8 1 12 9 12 1 13 9 13 2 14 10 13 1 15 11 14 1 16 11 15 2 17 12 16 1 18 14 17 2 19 15 18 1 20 16 19 2 21 16 20 1 22 17 18 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 4 37 1 42 6 38 1 43 10 39 1 44 12 40 1 45 13 41 1 46 18 42 1 47 21 43 1 48 22 44 1 49 23 45 1 50 24 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 32 55 1 60 33 56 1 61 34 57 1 62 35 58 1 63 36 59 1 @SUBSTRUCTURE 1 noname 1