@MOLECULE DB03619 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 -4.7327 9.0296 6.6007 O.2 1 noname -0.2559 2 C1 -3.9348 9.3145 5.6817 C.2 1 noname 0.1348 3 O2 -4.1122 10.4406 4.9585 O.3 1 noname -0.2189 4 C2 -2.8108 8.4294 5.3903 C.3 1 noname 0.0337 5 C3 -2.9157 7.9297 3.9480 C.3 1 noname -0.0411 6 C4 -1.7379 7.0022 3.6426 C.3 1 noname -0.0403 7 C5 -1.8437 6.4981 2.1873 C.3 1 noname -0.0306 8 C6 -1.7674 5.8085 4.5992 C.3 1 noname -0.0622 9 C7 -0.7585 5.5307 1.6214 C.3 1 noname -0.0003 10 C8 -2.0339 7.6392 1.1651 C.3 1 noname -0.0493 11 C9 -0.9114 4.0438 2.1215 C.3 1 noname 0.0603 12 C10 -1.2764 5.5855 0.1464 C.3 1 noname -0.0301 13 C11 0.7343 6.0242 1.8459 C.3 1 noname -0.0566 14 C12 -1.5619 7.0666 -0.1840 C.3 1 noname -0.0492 15 O3 -2.2683 3.5672 2.1341 O.3 1 noname -0.3924 16 C13 -0.1006 3.0443 1.2651 C.3 1 noname -0.0228 17 C14 -0.4091 4.7406 -0.8133 C.3 1 noname -0.0344 18 C15 -0.1630 3.2541 -0.2987 C.3 1 noname -0.0301 19 C16 -0.8962 4.7089 -2.2759 C.3 1 noname -0.0496 20 C17 1.0323 2.5836 -1.1261 C.3 1 noname -0.0263 21 C18 0.1548 4.0421 -3.2100 C.3 1 noname -0.0495 22 C19 0.7989 2.6907 -2.7118 C.3 1 noname -0.0332 23 C20 1.3465 1.1094 -0.6516 C.3 1 noname -0.0448 24 C21 2.3844 3.2956 -0.8208 C.3 1 noname -0.0591 25 C22 0.0202 1.4642 -3.2670 C.3 1 noname -0.0236 26 C23 1.7450 0.0717 -1.7391 C.3 1 noname -0.0264 27 C24 0.8469 0.1525 -3.0072 C.3 1 noname 0.0544 28 O4 -0.0221 -0.9699 -3.0441 O.3 1 noname -0.3930 29 H1 -4.2298 11.1864 5.5514 H 1 noname 0.2213 30 H2 -1.9161 9.0480 5.4601 H 1 noname 0.0372 31 H3 -2.9300 7.5674 6.0467 H 1 noname 0.0372 32 H4 -3.8184 7.3215 3.8905 H 1 noname 0.0275 33 H5 -2.8045 8.8021 3.3039 H 1 noname 0.0275 34 H6 -0.8052 7.5493 3.7799 H 1 noname 0.0303 35 H7 -2.7408 5.8905 2.3062 H 1 noname 0.0312 36 H8 -1.7585 6.1674 5.6284 H 1 noname 0.0233 37 H9 -2.6721 5.2259 4.4254 H 1 noname 0.0233 38 H10 -0.8927 5.1819 4.4254 H 1 noname 0.0233 39 H11 -3.1030 7.8352 1.0834 H 1 noname 0.0270 40 H12 -1.3515 8.4443 1.4377 H 1 noname 0.0270 41 H13 -0.6054 4.0354 3.1676 H 1 noname 0.0606 42 H14 -2.2296 5.0816 -0.0138 H 1 noname 0.0312 43 H15 0.9379 6.0915 2.9146 H 1 noname 0.0237 44 H16 1.4242 5.3149 1.3886 H 1 noname 0.0237 45 H17 0.8655 7.0049 1.3886 H 1 noname 0.0237 46 H18 -2.4004 7.1042 -0.8793 H 1 noname 0.0270 47 H19 -0.6174 7.5452 -0.4427 H 1 noname 0.0270 48 H20 -2.5627 3.4637 3.0420 H 1 noname 0.2104 49 H21 0.9390 3.2148 1.5450 H 1 noname 0.0296 50 H22 -0.5635 2.0754 1.4522 H 1 noname 0.0296 51 H23 0.5225 5.3063 -0.8232 H 1 noname 0.0309 52 H24 -1.0819 2.7034 -0.5001 H 1 noname 0.0312 53 H25 -1.7759 4.0655 -2.2895 H 1 noname 0.0270 54 H26 -0.9767 5.7489 -2.5921 H 1 noname 0.0270 55 H27 -0.3976 3.7845 -4.1136 H 1 noname 0.0270 56 H28 0.9778 4.7551 -3.2590 H 1 noname 0.0270 57 H29 1.7937 2.6760 -3.1570 H 1 noname 0.0309 58 H30 2.2267 1.1930 -0.0141 H 1 noname 0.0273 59 H31 0.4098 0.7328 -0.2408 H 1 noname 0.0273 60 H32 2.5215 3.3678 0.2582 H 1 noname 0.0236 61 H33 3.2035 2.7210 -1.2535 H 1 noname 0.0236 62 H34 2.3741 4.2960 -1.2535 H 1 noname 0.0236 63 H35 -0.8943 1.3848 -2.6792 H 1 noname 0.0296 64 H36 -0.0362 1.5952 -4.3477 H 1 noname 0.0296 65 H37 2.7494 0.3448 -2.0626 H 1 noname 0.0293 66 H38 1.5614 -0.9094 -1.3011 H 1 noname 0.0293 67 H39 1.5361 0.0588 -3.8465 H 1 noname 0.0600 68 H40 -0.2324 -1.2414 -2.1476 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 9 11 1 11 9 12 1 12 9 13 1 13 10 14 1 14 11 15 1 15 11 16 1 16 12 17 1 17 12 14 1 18 18 16 1 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 1 25 20 24 1 26 21 22 1 27 22 25 1 28 23 26 1 29 25 27 1 30 26 27 1 31 27 28 1 32 3 29 1 33 4 30 1 34 4 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 8 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 13 45 1 49 14 46 1 50 14 47 1 51 15 48 1 52 16 49 1 53 16 50 1 54 17 51 1 55 18 52 1 56 19 53 1 57 19 54 1 58 21 55 1 59 21 56 1 60 22 57 1 61 23 58 1 62 23 59 1 63 24 60 1 64 24 61 1 65 24 62 1 66 25 63 1 67 25 64 1 68 26 65 1 69 26 66 1 70 27 67 1 71 28 68 1 @SUBSTRUCTURE 1 noname 1