@MOLECULE 73425509 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.4484 1.1049 -0.4402 O.3 1 noname -0.2654 2 O2 -2.1035 -0.0664 -3.4730 O.3 1 noname -0.2845 3 O3 1.9351 -4.9858 1.2922 O.3 1 noname -0.2842 4 O4 6.0103 -2.7194 2.1572 O.3 1 noname -0.2842 5 O5 3.9877 3.2665 -4.5976 O.3 1 noname -0.2759 6 O6 6.0811 4.5143 -3.2183 O.3 1 noname -0.2762 7 O7 -4.3615 -4.4840 -3.7844 O.3 1 noname -0.2863 8 C1 2.9193 -0.7276 -1.1234 C.3 1 noname 0.0633 9 C2 2.8354 0.7148 -0.4981 C.3 1 noname 0.1004 10 C3 1.6369 -0.7174 -1.8566 C.2 1 noname -0.0245 11 C4 0.8620 0.3553 -1.4002 C.2 1 noname 0.0155 12 C5 3.2224 -1.8161 -0.1283 C.2 1 noname -0.0329 13 C6 3.6634 1.7359 -1.2483 C.2 1 noname -0.0455 14 C7 1.1548 -1.5799 -2.8733 C.2 1 noname -0.0217 15 C8 -0.4392 0.5630 -1.8809 C.2 1 noname -0.0040 16 C9 4.4621 -1.7839 0.5700 C.2 1 noname -0.0386 17 C10 2.3736 -2.9189 0.1542 C.2 1 noname -0.0386 18 C11 0.0098 -1.1460 -3.5968 C.2 1 noname -0.0338 19 C12 3.3978 2.0411 -2.6257 C.2 1 noname -0.0119 20 C13 -0.8524 -0.1904 -2.9978 C.2 1 noname 0.0074 21 C14 4.7514 2.3827 -0.5801 C.2 1 noname -0.0520 22 C15 1.7237 -2.8337 -3.1106 C.2 1 noname -0.0398 23 C16 2.7511 -3.9337 1.0654 C.2 1 noname 0.0080 24 C17 4.8309 -2.7859 1.4972 C.2 1 noname 0.0080 25 C18 4.2263 2.9790 -3.2957 C.2 1 noname 0.0255 26 C19 5.5858 3.3256 -1.2307 C.2 1 noname -0.0209 27 C20 3.9802 -3.8756 1.7462 C.2 1 noname -0.0062 28 C21 5.2955 3.6065 -2.5914 C.2 1 noname 0.0226 29 C22 1.0949 -4.0195 -3.2492 C.2 1 noname -0.0479 30 C23 -0.2722 -4.3256 -3.1455 C.2 1 noname -0.0568 31 C24 -0.7866 -5.3170 -4.0510 C.2 1 noname -0.0415 32 C25 -1.1420 -3.6271 -2.2450 C.2 1 noname -0.0415 33 C26 -2.2005 -5.4434 -4.2140 C.2 1 noname -0.0296 34 C27 -2.5493 -3.7192 -2.4120 C.2 1 noname -0.0296 35 C28 -3.0464 -4.5623 -3.4603 C.2 1 noname -0.0022 36 H1 3.7127 -0.7691 -1.8704 H 1 noname 0.0434 37 H2 3.1328 0.6794 0.5581 H 1 noname 0.0670 38 H3 -1.0728 1.2337 -1.4239 H 1 noname 0.0677 39 H4 5.1216 -1.0190 0.4026 H 1 noname 0.0653 40 H5 1.4718 -3.0063 -0.3106 H 1 noname 0.0653 41 H6 -0.2480 -1.5755 -4.4966 H 1 noname 0.0656 42 H7 2.6250 1.5905 -3.1157 H 1 noname 0.0654 43 H8 4.9325 2.1572 0.3981 H 1 noname 0.0627 44 H9 2.7105 -2.8547 -3.1865 H 1 noname 0.0629 45 H10 6.3582 3.7808 -0.7443 H 1 noname 0.0651 46 H11 4.2475 -4.6070 2.4049 H 1 noname 0.0677 47 H12 1.6846 -4.7878 -3.4545 H 1 noname 0.0629 48 H13 -2.5957 0.5853 -2.9313 H 1 noname 0.2181 49 H14 1.1249 -4.8941 0.7484 H 1 noname 0.2181 50 H15 6.4949 -1.9140 1.8799 H 1 noname 0.2181 51 H16 3.2194 2.7455 -4.9117 H 1 noname 0.2183 52 H17 5.7804 4.6222 -4.1447 H 1 noname 0.2183 53 H18 -0.1505 -5.9222 -4.5703 H 1 noname 0.0629 54 H19 -0.7517 -3.0665 -1.4875 H 1 noname 0.0629 55 H20 -2.5966 -6.1386 -4.8466 H 1 noname 0.0650 56 H21 -3.1862 -3.2022 -1.8058 H 1 noname 0.0650 57 H22 -4.5486 -5.0830 -4.5372 H 1 noname 0.2181 @BOND 1 1 9 1 2 1 11 1 3 2 20 1 4 2 48 1 5 3 23 1 6 3 49 1 7 4 24 1 8 4 50 1 9 5 25 1 10 5 51 1 11 6 28 1 12 6 52 1 13 7 35 1 14 7 57 1 15 8 9 1 16 8 10 1 17 8 12 1 18 8 36 1 19 9 13 1 20 9 37 1 21 10 11 1 22 10 14 2 23 11 15 2 24 12 16 2 25 12 17 1 26 13 19 2 27 13 21 1 28 14 18 1 29 14 22 1 30 15 20 1 31 15 38 1 32 16 24 1 33 16 39 1 34 17 23 2 35 17 40 1 36 18 20 2 37 18 41 1 38 19 25 1 39 19 42 1 40 21 26 2 41 21 43 1 42 22 29 2 43 22 44 1 44 23 27 1 45 24 27 2 46 25 28 2 47 26 28 1 48 26 45 1 49 27 46 1 50 29 30 1 51 29 47 1 52 30 31 2 53 30 32 1 54 31 33 1 55 31 53 1 56 32 34 2 57 32 54 1 58 33 35 2 59 33 55 1 60 34 35 1 61 34 56 1 @SUBSTRUCTURE 1 noname 1