@MOLECULE DB04706 75 78 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4643 0.7430 -2.3083 O.3 1 noname -0.3886 2 C1 -0.1513 0.1778 -2.3255 C.3 1 noname 0.0759 3 C2 0.7580 1.1424 -2.9007 C.2 1 noname -0.0584 4 C3 0.2975 -0.3907 -0.9491 C.3 1 noname -0.0046 5 C4 2.0827 1.1049 -2.7068 C.2 1 noname -0.0604 6 C5 1.7978 -0.8888 -1.0558 C.3 1 noname -0.0263 7 C6 -0.5894 -1.6117 -0.5187 C.3 1 noname -0.0298 8 C7 2.7903 0.1153 -1.8185 C.3 1 noname -0.0081 9 C8 2.8052 1.9488 -3.6714 C.3 1 noname -0.0051 10 C9 2.2845 -1.6000 0.2612 C.3 1 noname -0.0487 11 C10 -0.2041 -2.3501 0.8076 C.3 1 noname -0.0262 12 C11 -2.1282 -1.5741 -0.6071 C.3 1 noname -0.0492 13 C12 3.6557 -0.8132 -2.7360 C.3 1 noname -0.0414 14 C13 3.7601 0.8979 -0.8695 C.3 1 noname -0.0556 15 C14 3.5240 0.9480 -4.6396 C.3 1 noname 0.0579 16 C15 1.3163 -2.7245 0.7666 C.3 1 noname -0.0470 17 C16 -1.1554 -3.5526 0.4669 C.3 1 noname -0.0331 18 C17 -0.4946 -1.6054 2.1583 C.3 1 noname -0.0591 19 C18 -2.4602 -2.9924 -0.1399 C.3 1 noname -0.0493 20 C19 4.4126 -0.1129 -3.9200 C.3 1 noname -0.0258 21 O2 4.3135 1.6741 -5.5701 O.3 1 noname -0.3927 22 C20 -1.4904 -4.6670 1.4790 C.3 1 noname -0.0409 23 C21 -0.2022 -5.3758 1.9022 C.3 1 noname -0.0504 24 C22 -2.1627 -4.0536 2.7089 C.3 1 noname -0.0622 25 C23 0.4700 -5.9892 0.6722 C.3 1 noname -0.0528 26 C24 1.7582 -6.6980 1.0954 C.3 1 noname -0.0509 27 C25 2.4305 -7.3114 -0.1345 C.3 1 noname -0.0471 28 C26 3.7187 -8.0202 0.2887 C.3 1 noname -0.0628 29 C27 2.7629 -6.2059 -1.1386 C.3 1 noname -0.0628 30 H1 -1.7482 0.8652 -1.3994 H 1 noname 0.2108 31 H2 -0.1903 -0.6515 -3.0318 H 1 noname 0.0648 32 H3 0.4175 1.9639 -3.5311 H 1 noname 0.0602 33 H4 0.1830 0.4089 -0.2172 H 1 noname 0.0338 34 H5 1.8200 -1.7251 -1.7545 H 1 noname 0.0315 35 H6 -0.2980 -2.1803 -1.4018 H 1 noname 0.0312 36 H7 2.0496 2.4964 -4.2347 H 1 noname 0.0339 37 H8 3.5629 2.4912 -3.1059 H 1 noname 0.0339 38 H9 3.2153 -2.1046 0.0023 H 1 noname 0.0270 39 H10 2.2776 -0.8329 1.0356 H 1 noname 0.0270 40 H11 -2.5057 -0.8673 0.1317 H 1 noname 0.0270 41 H12 -2.4180 -1.4758 -1.6533 H 1 noname 0.0270 42 H13 4.4376 -1.2084 -2.0876 H 1 noname 0.0276 43 H14 2.9454 -1.4913 -3.2089 H 1 noname 0.0276 44 H15 3.5005 0.6884 0.1682 H 1 noname 0.0239 45 H16 4.7862 0.5823 -1.0581 H 1 noname 0.0239 46 H17 3.6684 1.9675 -1.0581 H 1 noname 0.0239 47 H18 2.7727 0.4264 -5.2327 H 1 noname 0.0603 48 H19 1.3967 -3.5270 0.0333 H 1 noname 0.0272 49 H20 1.5977 -2.9042 1.8042 H 1 noname 0.0272 50 H21 -0.5323 -4.1392 -0.2082 H 1 noname 0.0311 51 H22 -0.6643 -2.3376 2.9477 H 1 noname 0.0236 52 H23 0.3596 -0.9807 2.4197 H 1 noname 0.0236 53 H24 -1.3806 -0.9807 2.0456 H 1 noname 0.0236 54 H25 -3.1902 -2.9079 0.6651 H 1 noname 0.0270 55 H26 -2.6927 -3.5817 -1.0269 H 1 noname 0.0270 56 H27 5.2387 0.4390 -3.4717 H 1 noname 0.0293 57 H28 4.6129 -0.8898 -4.6578 H 1 noname 0.0293 58 H29 4.9280 2.2392 -5.0961 H 1 noname 0.2104 59 H30 -2.1661 -5.3910 1.0236 H 1 noname 0.0303 60 H31 0.4717 -4.6059 2.2780 H 1 noname 0.0269 61 H32 -0.4961 -6.2046 2.5463 H 1 noname 0.0269 62 H33 -2.5199 -4.8494 3.3625 H 1 noname 0.0233 63 H34 -1.4426 -3.4372 3.2471 H 1 noname 0.0233 64 H35 -3.0045 -3.4372 2.3934 H 1 noname 0.0233 65 H36 -0.2038 -6.7591 0.2965 H 1 noname 0.0267 66 H37 0.7639 -5.1604 0.0281 H 1 noname 0.0267 67 H38 2.4321 -5.9281 1.4712 H 1 noname 0.0269 68 H39 1.4644 -7.5268 1.7395 H 1 noname 0.0269 69 H40 1.7549 -8.0310 -0.5969 H 1 noname 0.0297 70 H41 3.7756 -8.0515 1.3767 H 1 noname 0.0233 71 H42 3.7201 -9.0367 -0.1046 H 1 noname 0.0233 72 H43 4.5781 -7.4773 -0.1046 H 1 noname 0.0233 73 H44 3.0360 -5.2975 -0.6016 H 1 noname 0.0233 74 H45 3.5970 -6.5225 -1.7647 H 1 noname 0.0233 75 H46 1.8925 -6.0100 -1.7647 H 1 noname 0.0233 @BOND 1 2 1 1 2 2 3 1 3 4 2 1 4 3 5 2 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 8 1 11 7 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 9 15 1 16 10 16 1 17 11 17 1 18 11 18 1 19 11 16 1 20 12 19 1 21 13 20 1 22 15 21 1 23 15 20 1 24 17 22 1 25 17 19 1 26 22 23 1 27 22 24 1 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 27 29 1 33 1 30 1 34 2 31 1 35 3 32 1 36 4 33 1 37 6 34 1 38 7 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 14 44 1 48 14 45 1 49 14 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 17 50 1 54 18 51 1 55 18 52 1 56 18 53 1 57 19 54 1 58 19 55 1 59 20 56 1 60 20 57 1 61 21 58 1 62 22 59 1 63 23 60 1 64 23 61 1 65 24 62 1 66 24 63 1 67 24 64 1 68 25 65 1 69 25 66 1 70 26 67 1 71 26 68 1 72 27 69 1 73 28 70 1 74 28 71 1 75 28 72 1 76 29 73 1 77 29 74 1 78 29 75 1 @SUBSTRUCTURE 1 noname 1