@MOLECULE 73852568 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 0.8457 4.2747 -1.3854 O.3 1 noname -0.2176 2 O2 0.4722 3.9427 0.8107 O.2 1 noname -0.2542 3 O3 -1.2091 0.7178 -4.0059 O.3 1 noname -0.2176 4 O4 -3.2745 3.7814 5.7324 O.3 1 noname -0.2171 5 O5 -2.2766 2.5337 -3.2088 O.2 1 noname -0.2543 6 O6 -5.2901 2.8686 5.3117 O.2 1 noname -0.2536 7 C1 -0.8340 1.2285 1.5503 C.3 1 noname -0.0251 8 C2 -1.7866 2.1159 0.5958 C.3 1 noname 0.0049 9 C3 -1.6215 0.7602 2.9043 C.3 1 noname -0.0250 10 C4 -2.5407 1.9709 3.4786 C.3 1 noname -0.0209 11 C5 -0.1414 0.1697 0.5585 C.3 1 noname -0.0416 12 C6 -1.0372 2.7402 -0.6879 C.3 1 noname 0.0669 13 C7 -0.7942 0.1788 -0.9022 C.3 1 noname -0.0067 14 C8 -2.5553 3.2497 1.3392 C.3 1 noname -0.0427 15 C9 -3.4520 2.7339 2.4874 C.3 1 noname -0.0480 16 C10 -0.6158 1.5616 -1.6900 C.3 1 noname 0.0644 17 C11 -3.4221 1.5829 4.6979 C.3 1 noname 0.0567 18 C12 -0.6166 0.3367 4.0482 C.3 1 noname -0.0472 19 C13 -2.7755 1.1451 0.0301 C.2 1 noname -0.0737 20 C14 -2.2519 0.1204 -0.6669 C.2 1 noname -0.0706 21 C15 -2.4517 -0.5520 2.6163 C.3 1 noname -0.0590 22 C16 -2.6332 0.8188 5.8057 C.3 1 noname -0.0381 23 C17 -1.1124 0.4988 5.5411 C.3 1 noname -0.0517 24 C18 0.1568 3.7031 -0.3749 C.2 1 noname 0.1373 25 C19 -3.0563 -0.9586 -1.1501 C.3 1 noname -0.0256 26 C20 -4.5976 0.7252 4.2251 C.3 1 noname -0.0499 27 C21 -1.4284 1.6318 -3.0369 C.2 1 noname 0.1371 28 C22 -4.0444 2.7767 5.2628 C.2 1 noname 0.1381 29 C23 -2.5610 -2.2742 -0.5462 C.3 1 noname -0.0590 30 C24 -2.9546 -1.0273 -2.6752 C.3 1 noname -0.0590 31 H1 0.0424 1.8217 1.8631 H 1 noname 0.0317 32 H2 -1.9017 2.7553 3.9120 H 1 noname 0.0319 33 H3 -0.2177 -0.8308 0.9844 H 1 noname 0.0276 34 H4 0.9139 0.4114 0.4322 H 1 noname 0.0276 35 H5 -1.7700 3.4047 -1.1828 H 1 noname 0.0426 36 H6 -0.4321 -0.6846 -1.4791 H 1 noname 0.0357 37 H7 -3.1631 3.8053 0.6250 H 1 noname 0.0276 38 H8 -1.7977 3.9143 1.7544 H 1 noname 0.0276 39 H9 -4.2017 2.0526 2.0850 H 1 noname 0.0270 40 H10 -3.9707 3.5470 2.9952 H 1 noname 0.0270 41 H11 0.4094 1.6605 -2.0618 H 1 noname 0.0423 42 H12 -0.2900 -0.6900 3.8833 H 1 noname 0.0272 43 H13 0.2692 0.9674 3.9725 H 1 noname 0.0272 44 H14 -3.7512 1.2502 0.1603 H 1 noname 0.0581 45 H15 -2.9737 -0.8580 3.5229 H 1 noname 0.0236 46 H16 -3.1780 -0.3566 1.8273 H 1 noname 0.0236 47 H17 -1.7765 -1.3470 2.2998 H 1 noname 0.0236 48 H18 -3.1598 -0.1018 6.0573 H 1 noname 0.0277 49 H19 -2.7015 1.3958 6.7279 H 1 noname 0.0277 50 H20 -0.8198 -0.3783 6.1184 H 1 noname 0.0267 51 H21 -0.5833 1.3784 5.9077 H 1 noname 0.0267 52 H22 -4.0948 -0.7948 -0.8622 H 1 noname 0.0343 53 H23 -5.2159 0.4530 5.0805 H 1 noname 0.0241 54 H24 -5.1952 1.2904 3.5099 H 1 noname 0.0241 55 H25 -4.2190 -0.1788 3.7481 H 1 noname 0.0241 56 H26 -3.1742 -3.0967 -0.9145 H 1 noname 0.0236 57 H27 -3.5678 -1.8497 -3.0435 H 1 noname 0.0236 58 H28 -3.3074 -0.0900 -3.1054 H 1 noname 0.0236 59 H29 -1.9161 -1.1910 -2.9631 H 1 noname 0.0236 60 H30 -2.6335 -2.2253 0.5403 H 1 noname 0.0236 61 H31 -1.5226 -2.4379 -0.8341 H 1 noname 0.0236 62 H32 1.7936 4.4948 -1.2693 H 1 noname 0.2213 63 H33 -1.9358 0.4615 -4.6113 H 1 noname 0.2213 64 H34 -3.6006 4.7050 5.6998 H 1 noname 0.2213 @BOND 1 1 24 1 2 1 62 1 3 2 24 2 4 3 27 1 5 3 63 1 6 4 28 1 7 4 64 1 8 5 27 2 9 6 28 2 10 7 8 1 11 7 9 1 12 7 11 1 13 7 31 1 14 8 12 1 15 8 14 1 16 8 19 1 17 9 10 1 18 9 18 1 19 9 21 1 20 10 15 1 21 10 17 1 22 10 32 1 23 11 13 1 24 11 33 1 25 11 34 1 26 12 16 1 27 12 24 1 28 12 35 1 29 13 16 1 30 13 20 1 31 13 36 1 32 14 15 1 33 14 37 1 34 14 38 1 35 15 39 1 36 15 40 1 37 16 27 1 38 16 41 1 39 17 22 1 40 17 26 1 41 17 28 1 42 18 23 1 43 18 42 1 44 18 43 1 45 19 20 2 46 19 44 1 47 20 25 1 48 21 45 1 49 21 46 1 50 21 47 1 51 22 23 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 25 29 1 57 25 30 1 58 25 52 1 59 26 53 1 60 26 54 1 61 26 55 1 62 29 56 1 63 29 60 1 64 29 61 1 65 30 57 1 66 30 58 1 67 30 59 1 @SUBSTRUCTURE 1 noname 1