@MOLECULE 59236950 43 43 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0899 -1.4936 -1.1461 O.3 1 noname -0.2054 2 O2 -5.9705 -1.7601 -2.3564 O.2 1 noname -0.2541 3 O3 -0.9951 -1.5660 0.7827 O.3 1 noname -0.2735 4 C1 -6.9561 -6.6424 -0.6110 C.3 1 noname -0.0533 5 C2 -5.7620 -5.9384 -1.2586 C.3 1 noname -0.0528 6 C3 -6.7466 -8.1570 -0.6663 C.3 1 noname -0.0535 7 C4 -5.9716 -4.4238 -1.2032 C.3 1 noname -0.0439 8 C5 -7.9407 -8.8611 -0.0188 C.3 1 noname -0.0561 9 C6 -4.7775 -3.7198 -1.8508 C.3 1 noname 0.0337 10 C7 -7.7311 -10.3757 -0.0741 C.3 1 noname -0.0654 11 C8 -4.9775 -2.2745 -1.7980 C.2 1 noname 0.1406 12 C9 -2.9618 -2.0779 -0.5118 C.3 1 noname 0.0803 13 C10 -2.1232 -0.9816 0.1483 C.3 1 noname 0.0774 14 C11 -0.2551 -0.5986 1.3651 C.2 1 noname -0.0006 15 C12 0.7612 0.0243 0.6502 C.2 1 noname -0.0309 16 C13 -0.5095 -0.2256 2.6797 C.2 1 noname -0.0309 17 C14 1.5231 1.0203 1.2499 C.2 1 noname -0.0523 18 C15 0.2524 0.7704 3.2794 C.2 1 noname -0.0523 19 C16 1.2687 1.3933 2.5645 C.2 1 noname -0.0727 20 H1 -7.8673 -6.3818 -1.1494 H 1 noname 0.0266 21 H2 -7.0449 -6.3257 0.4282 H 1 noname 0.0266 22 H3 -5.6732 -6.2552 -2.2977 H 1 noname 0.0267 23 H4 -4.8508 -6.1990 -0.7201 H 1 noname 0.0267 24 H5 -6.6578 -8.4738 -1.7055 H 1 noname 0.0266 25 H6 -5.8354 -8.4176 -0.1279 H 1 noname 0.0266 26 H7 -6.8828 -4.1632 -1.7417 H 1 noname 0.0272 27 H8 -6.0604 -4.1070 -0.1641 H 1 noname 0.0272 28 H9 -8.8519 -8.6005 -0.5572 H 1 noname 0.0264 29 H10 -8.0295 -8.5443 1.0204 H 1 noname 0.0264 30 H11 -4.6887 -4.0365 -2.8900 H 1 noname 0.0372 31 H12 -3.8663 -3.9804 -1.3124 H 1 noname 0.0372 32 H13 -8.5818 -10.8772 0.3873 H 1 noname 0.0230 33 H14 -7.6423 -10.6924 -1.1132 H 1 noname 0.0230 34 H15 -6.8199 -10.6363 0.4643 H 1 noname 0.0230 35 H16 -3.2973 -2.7851 0.2468 H 1 noname 0.0597 36 H17 -2.3578 -2.6003 -1.2537 H 1 noname 0.0597 37 H18 -2.7271 -0.4593 0.8902 H 1 noname 0.0596 38 H19 -1.7877 -0.2745 -0.6103 H 1 noname 0.0596 39 H20 0.9479 -0.2494 -0.3145 H 1 noname 0.0650 40 H21 -1.2553 -0.6828 3.2044 H 1 noname 0.0650 41 H22 2.2689 1.4774 0.7253 H 1 noname 0.0623 42 H23 0.0657 1.0441 4.2441 H 1 noname 0.0623 43 H24 1.8278 2.1242 3.0046 H 1 noname 0.0622 @BOND 1 1 11 1 2 1 12 1 3 2 11 2 4 3 13 1 5 3 14 1 6 4 5 1 7 4 6 1 8 4 20 1 9 4 21 1 10 5 7 1 11 5 22 1 12 5 23 1 13 6 8 1 14 6 24 1 15 6 25 1 16 7 9 1 17 7 26 1 18 7 27 1 19 8 10 1 20 8 28 1 21 8 29 1 22 9 11 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 10 34 1 28 12 13 1 29 12 35 1 30 12 36 1 31 13 37 1 32 13 38 1 33 14 15 2 34 14 16 1 35 15 17 1 36 15 39 1 37 16 18 2 38 16 40 1 39 17 19 2 40 17 41 1 41 18 19 1 42 18 42 1 43 19 43 1 @SUBSTRUCTURE 1 noname 1