@MOLECULE 119025711 73 76 1 SMALL USER_CHARGES @ATOM 1 O1 1.0551 -3.0279 -1.2437 O.3 1 noname -0.2056 2 O2 -2.7894 -2.9700 -3.1789 O.3 1 noname -0.2120 3 O3 -11.2458 -2.0121 6.6571 O.3 1 noname -0.2189 4 O4 2.2115 -4.9581 -1.3429 O.2 1 noname -0.2551 5 O5 -9.6452 -3.3799 5.8573 O.2 1 noname -0.2559 6 N1 -2.0262 -2.0120 -2.8625 N.2 1 noname -0.2142 7 C1 -5.5875 -0.1096 1.8755 C.3 1 noname -0.0263 8 C2 -4.8592 -1.2731 1.0877 C.3 1 noname -0.0322 9 C3 -3.7644 -0.7341 0.1012 C.3 1 noname -0.0293 10 C4 -2.6706 -0.0014 0.9797 C.3 1 noname -0.0318 11 C5 -1.2494 0.2414 0.2419 C.3 1 noname -0.0211 12 C6 -6.4665 -1.0457 2.8041 C.3 1 noname -0.0331 13 C7 -4.5642 0.7853 2.6484 C.3 1 noname -0.0470 14 C8 -3.3246 1.1965 1.7917 C.3 1 noname -0.0491 15 C9 -5.9871 -2.2482 0.6860 C.3 1 noname -0.0493 16 C10 -1.2161 -0.2817 -1.2833 C.3 1 noname 0.0077 17 C11 -6.8924 -2.2642 1.9371 C.3 1 noname -0.0493 18 C12 -3.1670 -1.9290 -0.6950 C.3 1 noname -0.0084 19 C13 -0.0976 -0.3476 1.1619 C.3 1 noname -0.0445 20 C14 -6.4134 0.9079 1.0008 C.3 1 noname -0.0591 21 C15 -7.7049 -0.5195 3.5772 C.3 1 noname -0.0404 22 C16 -2.1332 -1.4634 -1.7166 C.2 1 noname 0.0621 23 C17 0.1713 -0.8097 -1.7842 C.3 1 noname -0.0174 24 C18 -0.7530 1.7118 0.2176 C.3 1 noname -0.0587 25 C19 0.4034 -1.7485 0.7263 C.3 1 noname -0.0255 26 C20 0.9430 -1.7047 -0.7409 C.3 1 noname 0.0680 27 C21 -8.3309 -1.6638 4.3771 C.3 1 noname -0.0411 28 C22 -7.2738 0.5947 4.5331 C.3 1 noname -0.0622 29 C23 -9.5519 -1.1450 5.1393 C.3 1 noname 0.0337 30 C24 2.1128 -3.7932 -0.9003 C.2 1 noname 0.1392 31 C25 -10.1492 -2.2369 5.9025 C.2 1 noname 0.1348 32 C26 3.1416 -3.2603 -0.0119 C.3 1 noname 0.0220 33 H1 -4.2837 -1.8944 1.7887 H 1 noname 0.0311 34 H2 -4.2220 -0.0405 -0.6253 H 1 noname 0.0312 35 H3 -2.5161 -0.6999 1.8080 H 1 noname 0.0311 36 H4 -5.8034 -1.4468 3.5854 H 1 noname 0.0311 37 H5 -5.0673 1.6809 3.0127 H 1 noname 0.0272 38 H6 -4.1826 0.1772 3.4686 H 1 noname 0.0272 39 H7 -3.6074 1.9915 1.1018 H 1 noname 0.0270 40 H8 -2.5730 1.6557 2.4339 H 1 noname 0.0270 41 H9 -6.5405 -1.8358 -0.1577 H 1 noname 0.0270 42 H10 -5.6232 -3.2362 0.4041 H 1 noname 0.0270 43 H11 -1.5517 0.5063 -1.9612 H 1 noname 0.0372 44 H12 -7.9330 -2.1485 1.6341 H 1 noname 0.0270 45 H13 -6.7650 -3.1713 2.5279 H 1 noname 0.0270 46 H14 -3.9687 -2.4619 -1.2064 H 1 noname 0.0332 47 H15 -2.6933 -2.5636 0.0540 H 1 noname 0.0332 48 H16 -0.4436 -0.3904 2.1946 H 1 noname 0.0273 49 H17 0.7523 0.3262 1.0534 H 1 noname 0.0273 50 H18 -6.8667 1.6589 1.6478 H 1 noname 0.0236 51 H19 -7.1953 0.3727 0.4621 H 1 noname 0.0236 52 H20 -5.7495 1.3961 0.2873 H 1 noname 0.0236 53 H21 -8.4359 -0.1285 2.8695 H 1 noname 0.0303 54 H22 0.0349 -1.3674 -2.7107 H 1 noname 0.0300 55 H23 0.7911 0.0732 -1.9406 H 1 noname 0.0300 56 H24 0.2055 1.7632 -0.2989 H 1 noname 0.0236 57 H25 -1.4810 2.3325 -0.3047 H 1 noname 0.0236 58 H26 -0.6349 2.0723 1.2395 H 1 noname 0.0236 59 H27 -0.4166 -2.4638 0.7906 H 1 noname 0.0293 60 H28 1.1930 -2.1016 1.3896 H 1 noname 0.0293 61 H29 1.9523 -1.2940 -0.7130 H 1 noname 0.0609 62 H30 -8.6380 -2.4575 3.6961 H 1 noname 0.0275 63 H31 -7.5999 -2.0548 5.0848 H 1 noname 0.0275 64 H32 -8.1437 0.9643 5.0761 H 1 noname 0.0233 65 H33 -6.8279 1.4099 3.9633 H 1 noname 0.0233 66 H34 -6.5429 0.2037 5.2408 H 1 noname 0.0233 67 H35 -10.2828 -0.7539 4.4316 H 1 noname 0.0372 68 H36 -9.2448 -0.3512 5.8202 H 1 noname 0.0372 69 H37 -2.5751 -3.2725 -4.0860 H 1 noname 0.2481 70 H38 3.2036 -3.8781 0.8840 H 1 noname 0.0336 71 H39 2.8859 -2.2385 0.2684 H 1 noname 0.0336 72 H40 4.1034 -3.2666 -0.5248 H 1 noname 0.0336 73 H41 -11.3989 -2.5398 7.4685 H 1 noname 0.2213 @BOND 1 26 1 1 2 1 30 1 3 2 6 1 4 2 69 1 5 3 31 1 6 3 73 1 7 4 30 2 8 5 31 2 9 6 22 2 10 7 8 1 11 7 12 1 12 7 13 1 13 7 20 1 14 8 9 1 15 8 15 1 16 8 33 1 17 9 10 1 18 9 18 1 19 9 34 1 20 10 11 1 21 10 14 1 22 10 35 1 23 11 16 1 24 11 19 1 25 11 24 1 26 12 17 1 27 12 21 1 28 12 36 1 29 13 14 1 30 13 37 1 31 13 38 1 32 14 39 1 33 14 40 1 34 15 17 1 35 15 41 1 36 15 42 1 37 16 22 1 38 16 23 1 39 16 43 1 40 17 44 1 41 17 45 1 42 18 22 1 43 18 46 1 44 18 47 1 45 19 25 1 46 19 48 1 47 19 49 1 48 20 50 1 49 20 51 1 50 20 52 1 51 21 27 1 52 21 28 1 53 21 53 1 54 23 26 1 55 23 54 1 56 23 55 1 57 24 56 1 58 24 57 1 59 24 58 1 60 25 26 1 61 25 59 1 62 25 60 1 63 26 61 1 64 27 29 1 65 27 62 1 66 27 63 1 67 28 64 1 68 28 65 1 69 28 66 1 70 29 31 1 71 29 67 1 72 29 68 1 73 30 32 1 74 32 70 1 75 32 71 1 76 32 72 1 @SUBSTRUCTURE 1 noname 1