@MOLECULE 71620660 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 -4.3182 3.9967 3.5064 O.3 1 noname -0.3922 2 O2 0.7010 4.5158 1.8332 O.3 1 noname -0.3930 3 O3 -5.8725 2.7222 0.7629 O.2 1 noname -0.2984 4 C1 -0.6803 1.1010 3.7325 C.3 1 noname -0.0345 5 C2 0.1950 1.2819 2.4214 C.3 1 noname -0.0326 6 C3 -2.0627 1.7314 3.3846 C.3 1 noname -0.0296 7 C4 -2.8050 0.9439 2.2241 C.3 1 noname -0.0171 8 C5 1.7502 1.3196 2.6711 C.3 1 noname -0.0264 9 C6 2.1059 2.4280 3.7799 C.3 1 noname -0.0332 10 C7 -0.3905 0.3548 1.3045 C.3 1 noname -0.0491 11 C8 -1.8759 0.6971 0.9899 C.3 1 noname -0.0465 12 C9 -3.8975 2.0770 1.9602 C.3 1 noname 0.0489 13 C10 -0.0346 1.6530 5.0343 C.3 1 noname -0.0496 14 C11 -3.2005 2.0648 4.3758 C.3 1 noname -0.0226 15 C12 0.9784 2.7679 4.8130 C.3 1 noname -0.0495 16 C13 -4.3025 2.5686 3.3953 C.3 1 noname 0.0646 17 C14 2.5471 1.6342 1.3537 C.3 1 noname -0.0449 18 C15 2.5937 3.8107 3.2226 C.3 1 noname -0.0236 19 C16 -3.3129 -0.4917 2.7048 C.3 1 noname -0.0586 20 C17 2.2615 -0.1074 3.0607 C.3 1 noname -0.0591 21 C18 2.3652 3.0462 0.7635 C.3 1 noname -0.0264 22 C19 2.0825 4.1667 1.8082 C.3 1 noname 0.0544 23 C20 -5.0082 1.8439 0.9787 C.2 1 noname 0.1347 24 C21 -5.1305 0.6616 0.0911 C.3 1 noname -0.0053 25 H1 -0.8032 0.0355 3.9245 H 1 noname 0.0309 26 H2 -0.0017 2.2679 2.0168 H 1 noname 0.0311 27 H3 -1.7734 2.7503 3.0928 H 1 noname 0.0312 28 H4 2.9503 2.0347 4.3692 H 1 noname 0.0309 29 H5 -0.2911 -0.6923 1.5920 H 1 noname 0.0270 30 H6 0.1444 0.4859 0.3628 H 1 noname 0.0270 31 H7 -2.2939 -0.1134 0.3725 H 1 noname 0.0272 32 H8 -1.8831 1.5832 0.3633 H 1 noname 0.0272 33 H9 -3.3779 2.9156 1.4809 H 1 noname 0.0415 34 H10 -0.7926 2.0281 5.7255 H 1 noname 0.0270 35 H11 0.4887 0.8467 5.5437 H 1 noname 0.0270 36 H12 -3.5272 1.1972 4.9489 H 1 noname 0.0296 37 H13 -2.9054 2.8444 5.0949 H 1 noname 0.0296 38 H14 0.3927 3.6376 4.4971 H 1 noname 0.0270 39 H15 1.4517 3.0310 5.7665 H 1 noname 0.0270 40 H16 -5.2743 2.1604 3.6712 H 1 noname 0.0607 41 H17 2.3274 0.8962 0.5737 H 1 noname 0.0273 42 H18 3.6140 1.5151 1.5645 H 1 noname 0.0273 43 H19 2.3193 4.6443 3.8840 H 1 noname 0.0296 44 H20 3.6802 3.8187 3.2237 H 1 noname 0.0296 45 H21 -3.6234 -1.1935 1.8882 H 1 noname 0.0236 46 H22 -4.1420 -0.4214 3.4255 H 1 noname 0.0236 47 H23 -2.4658 -1.0574 3.1360 H 1 noname 0.0236 48 H24 3.3439 -0.0965 3.2221 H 1 noname 0.0236 49 H25 1.7921 -0.4678 3.9673 H 1 noname 0.0236 50 H26 2.0662 -0.8297 2.2603 H 1 noname 0.0236 51 H27 1.5595 3.0341 0.0260 H 1 noname 0.0293 52 H28 3.2875 3.2909 0.2310 H 1 noname 0.0293 53 H29 2.5947 5.0749 1.4943 H 1 noname 0.0600 54 H30 -4.9612 4.3377 2.8578 H 1 noname 0.2104 55 H31 -5.1739 -0.2175 0.7007 H 1 noname 0.0310 56 H32 -6.0449 0.7416 -0.4968 H 1 noname 0.0310 57 H33 -4.2341 0.5617 -0.5211 H 1 noname 0.0310 58 H34 0.5707 5.2916 2.4175 H 1 noname 0.2104 @BOND 1 16 1 1 2 1 54 1 3 22 2 1 4 2 58 1 5 3 23 2 6 4 5 1 7 4 6 1 8 4 13 1 9 4 25 1 10 5 8 1 11 5 10 1 12 5 26 1 13 6 7 1 14 6 14 1 15 6 27 1 16 7 11 1 17 7 12 1 18 7 19 1 19 8 9 1 20 8 17 1 21 8 20 1 22 9 15 1 23 9 18 1 24 9 28 1 25 10 11 1 26 10 29 1 27 10 30 1 28 11 31 1 29 11 32 1 30 12 16 1 31 12 23 1 32 12 33 1 33 13 15 1 34 13 34 1 35 13 35 1 36 14 16 1 37 14 36 1 38 14 37 1 39 15 38 1 40 15 39 1 41 16 40 1 42 17 21 1 43 17 41 1 44 17 42 1 45 18 22 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 20 49 1 53 20 50 1 54 21 22 1 55 21 51 1 56 21 52 1 57 22 53 1 58 23 24 1 59 24 55 1 60 24 56 1 61 24 57 1 @SUBSTRUCTURE 1 noname 1