@MOLECULE DB04471 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5504 5.3113 4.6062 O.3 1 noname -0.2742 2 C1 -1.7853 4.5280 3.5210 C.2 1 noname 0.0005 3 C2 -0.1879 5.7433 4.5816 C.3 1 noname 0.0661 4 C3 -2.0768 5.1363 2.2485 C.2 1 noname -0.0274 5 C4 -1.8439 3.1076 3.7466 C.2 1 noname -0.0274 6 C5 0.2437 6.4313 5.8826 C.3 1 noname 0.0223 7 C6 -2.3990 4.2834 1.1625 C.2 1 noname -0.0412 8 C7 -2.1749 2.2704 2.6454 C.2 1 noname -0.0412 9 N1 1.7199 6.3756 5.9955 N.3 1 noname -0.3009 10 C8 -2.4201 2.8702 1.3662 C.2 1 noname -0.0563 11 C9 2.1435 7.4543 6.9230 C.3 1 noname -0.0017 12 C10 2.2692 5.0007 6.2267 C.3 1 noname -0.0017 13 C11 -2.6628 2.0616 0.1322 C.3 1 noname 0.0649 14 C12 3.3349 7.1777 7.9200 C.3 1 noname -0.0403 15 C13 2.5587 4.6017 7.7075 C.3 1 noname -0.0403 16 N2 -1.4644 1.3485 -0.3516 N.3 1 noname -0.1272 17 C14 -3.9498 1.2897 0.0814 C.2 1 noname -0.0599 18 C15 3.4087 5.7014 8.4216 C.3 1 noname -0.0509 19 C16 -0.2210 1.9733 -0.3619 C.2 1 noname -0.0339 20 C17 -1.5489 0.1172 -1.1166 C.3 1 noname 0.0081 21 C18 -3.9792 -0.0534 -0.4351 C.2 1 noname -0.0369 22 C19 -5.1710 1.9133 0.5006 C.2 1 noname -0.0429 23 C20 0.9295 1.3964 0.3017 C.2 1 noname -0.0672 24 C21 -0.0821 3.2460 -1.0234 C.2 1 noname -0.0672 25 C22 -2.8044 -0.7586 -0.9628 C.3 1 noname 0.0181 26 C23 -5.1963 -0.7856 -0.5122 C.2 1 noname -0.0322 27 C24 -6.3825 1.1729 0.4202 C.2 1 noname -0.0367 28 C25 2.1689 2.1125 0.3480 C.2 1 noname -0.0647 29 C26 1.1435 3.9732 -0.9852 C.2 1 noname -0.0647 30 C27 -6.3957 -0.1572 -0.0818 C.2 1 noname -0.0025 31 C28 2.2499 3.3936 -0.2845 C.2 1 noname -0.0912 32 O2 -7.5630 -0.8318 -0.1504 O.3 1 noname -0.2860 33 H1 0.3920 4.8247 4.4920 H 1 noname 0.0585 34 H2 -0.1492 6.4917 3.7901 H 1 noname 0.0585 35 H3 -2.0542 6.2173 2.1105 H 1 noname 0.0650 36 H4 -1.6424 2.6765 4.7273 H 1 noname 0.0650 37 H5 -0.0160 7.4863 5.7958 H 1 noname 0.0454 38 H6 -0.1480 5.8399 6.7103 H 1 noname 0.0454 39 H7 -2.6271 4.7080 0.1849 H 1 noname 0.0627 40 H8 -2.2395 1.1906 2.7792 H 1 noname 0.0627 41 H9 2.4881 8.2422 6.2533 H 1 noname 0.0430 42 H10 1.2620 7.6138 7.5441 H 1 noname 0.0430 43 H11 1.4793 4.3325 5.8836 H 1 noname 0.0430 44 H12 3.2353 5.0069 5.7220 H 1 noname 0.0430 45 H13 -2.8334 2.8099 -0.6418 H 1 noname 0.0573 46 H14 4.2492 7.3398 7.3491 H 1 noname 0.0279 47 H15 3.1319 7.7790 8.8062 H 1 noname 0.0279 48 H16 1.5944 4.5769 8.2151 H 1 noname 0.0279 49 H17 3.1785 3.7059 7.6708 H 1 noname 0.0279 50 H18 4.4431 5.4047 8.2486 H 1 noname 0.0267 51 H19 3.0145 5.7371 9.4372 H 1 noname 0.0267 52 H20 -1.5451 0.4588 -2.1517 H 1 noname 0.0438 53 H21 -0.7186 -0.4776 -0.7359 H 1 noname 0.0438 54 H22 -5.1783 2.9368 0.8754 H 1 noname 0.0627 55 H23 0.8621 0.4146 0.7705 H 1 noname 0.0639 56 H24 -0.9265 3.6698 -1.5671 H 1 noname 0.0639 57 H25 -3.0935 -1.0669 -1.9675 H 1 noname 0.0329 58 H26 -2.5692 -1.5097 -0.2087 H 1 noname 0.0329 59 H27 -5.2095 -1.8068 -0.8931 H 1 noname 0.0653 60 H28 -7.3152 1.6318 0.7483 H 1 noname 0.0650 61 H29 3.0358 1.6898 0.8559 H 1 noname 0.0623 62 H30 1.2319 4.9423 -1.4763 H 1 noname 0.0623 63 H31 3.1873 3.9473 -0.2306 H 1 noname 0.0622 64 H32 -7.8795 -1.0147 0.7373 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 6 9 1 9 7 10 2 10 8 10 1 11 9 11 1 12 9 12 1 13 13 10 1 14 11 14 1 15 12 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 22 1 24 19 23 2 25 19 24 1 26 20 25 1 27 21 26 1 28 21 25 1 29 22 27 2 30 23 28 1 31 24 29 2 32 26 30 2 33 27 30 1 34 28 31 2 35 29 31 1 36 30 32 1 37 3 33 1 38 3 34 1 39 4 35 1 40 5 36 1 41 6 37 1 42 6 38 1 43 7 39 1 44 8 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 12 44 1 49 13 45 1 50 14 46 1 51 14 47 1 52 15 48 1 53 15 49 1 54 18 50 1 55 18 51 1 56 20 52 1 57 20 53 1 58 22 54 1 59 23 55 1 60 24 56 1 61 25 57 1 62 25 58 1 63 26 59 1 64 27 60 1 65 28 61 1 66 29 62 1 67 31 63 1 68 32 64 1 @SUBSTRUCTURE 1 noname 1