@MOLECULE 71356032 41 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.4392 1.8194 -0.5728 O.3 1 noname -0.3394 2 O2 -1.8410 1.3237 -0.8202 O.3 1 noname -0.3456 3 O3 -1.8901 -0.4083 2.0886 O.3 1 noname -0.3741 4 O4 3.0693 0.9397 -1.3371 O.3 1 noname -0.3932 5 C1 -0.2062 -0.2677 0.2236 C.3 1 noname 0.0563 6 C2 0.2225 -0.4715 -1.2949 C.3 1 noname 0.0145 7 C3 -0.6940 1.2235 0.0936 C.3 1 noname 0.1803 8 C4 0.6800 0.9821 -1.7452 C.3 1 noname 0.1034 9 C5 -1.0400 -0.6234 -2.1905 C.3 1 noname -0.0174 10 C6 -1.5965 0.8139 -2.1735 C.3 1 noname 0.0646 11 C7 -0.3600 1.4791 -2.7894 C.3 1 noname 0.0057 12 C8 0.8935 -0.3639 1.3703 C.3 1 noname -0.0368 13 C9 -1.1087 1.8807 1.4682 C.3 1 noname 0.0311 14 C10 -1.0895 0.7543 2.5585 C.3 1 noname 0.0707 15 C11 -1.4428 -1.0636 0.8426 C.3 1 noname 0.0588 16 C12 0.4051 0.2880 2.7322 C.3 1 noname -0.0231 17 C13 1.1156 -1.7085 -1.5618 C.3 1 noname -0.0559 18 C14 2.0925 1.2401 -2.3230 C.3 1 noname 0.0731 19 C15 -1.6005 1.3467 3.8733 C.3 1 noname -0.0356 20 H1 -1.7503 -1.2937 -1.7065 H 1 noname 0.0300 21 H2 -0.8228 -0.9229 -3.2158 H 1 noname 0.0300 22 H3 -2.5147 0.9255 -2.7692 H 1 noname 0.0605 23 H4 -0.4570 2.5624 -2.7184 H 1 noname 0.0323 24 H5 -0.1763 1.0994 -3.7945 H 1 noname 0.0323 25 H6 1.1511 -1.4094 1.5397 H 1 noname 0.0276 26 H7 1.8063 0.1434 1.0580 H 1 noname 0.0276 27 H8 -2.1156 2.2899 1.3862 H 1 noname 0.0351 28 H9 -0.4107 2.6608 1.7721 H 1 noname 0.0351 29 H10 -2.2626 -1.0767 0.1244 H 1 noname 0.0574 30 H11 -1.1138 -2.0850 1.0340 H 1 noname 0.0574 31 H12 0.4645 -0.4515 3.5309 H 1 noname 0.0296 32 H13 1.0014 1.1622 2.9935 H 1 noname 0.0296 33 H14 1.3546 -1.7617 -2.6240 H 1 noname 0.0237 34 H15 0.5836 -2.6118 -1.2634 H 1 noname 0.0237 35 H16 2.0370 -1.6225 -0.9859 H 1 noname 0.0237 36 H17 2.1802 2.2868 -2.6144 H 1 noname 0.0594 37 H18 2.2496 0.6057 -3.1953 H 1 noname 0.0594 38 H19 -0.9729 2.1905 4.1599 H 1 noname 0.0260 39 H20 -2.6283 1.6858 3.7439 H 1 noname 0.0260 40 H21 -1.5645 0.5858 4.6530 H 1 noname 0.0260 41 H22 3.9636 1.1031 -1.7030 H 1 noname 0.2101 @BOND 1 1 7 1 2 1 8 1 3 7 2 1 4 2 10 1 5 3 14 1 6 3 15 1 7 4 18 1 8 4 41 1 9 5 6 1 10 5 7 1 11 5 12 1 12 5 15 1 13 6 8 1 14 6 9 1 15 6 17 1 16 7 13 1 17 8 11 1 18 8 18 1 19 9 10 1 20 9 20 1 21 9 21 1 22 10 11 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 16 1 27 12 25 1 28 12 26 1 29 13 14 1 30 13 27 1 31 13 28 1 32 14 16 1 33 14 19 1 34 15 29 1 35 15 30 1 36 16 31 1 37 16 32 1 38 17 33 1 39 17 34 1 40 17 35 1 41 18 36 1 42 18 37 1 43 19 38 1 44 19 39 1 45 19 40 1 @SUBSTRUCTURE 1 noname 1