@MOLECULE 112500422 46 46 1 SMALL USER_CHARGES @ATOM 1 O1 1.9561 -5.1669 -1.9025 O.3 1 noname -0.2148 2 O2 1.4786 -2.6324 -7.0083 O.3 1 noname -0.2148 3 O3 3.5587 -5.2502 -3.4828 O.2 1 noname -0.2507 4 O4 3.1264 -1.7772 -5.7333 O.2 1 noname -0.2507 5 O5 -3.1454 0.1031 -5.4108 O.3 1 noname -0.2148 6 O6 3.6993 2.0400 -6.1869 O.3 1 noname -0.2148 7 O7 3.3320 0.0400 -5.2187 O.2 1 noname -0.2507 8 O8 -1.5353 -1.1514 -4.4587 O.2 1 noname -0.2507 9 N1 1.7050 -2.1659 -3.1668 N.3 1 noname -0.2799 10 N2 0.4444 0.5085 -4.7376 N.3 1 noname -0.2799 11 C1 1.8198 -0.6752 -2.8864 C.3 1 noname 0.0264 12 C2 0.5191 0.1887 -3.2460 C.3 1 noname 0.0264 13 C3 2.5210 -0.2731 -1.5364 C.3 1 noname -0.0360 14 C4 0.2694 1.4651 -2.3604 C.3 1 noname -0.0360 15 C5 1.5489 0.1878 -0.4437 C.3 1 noname -0.0517 16 C6 0.6372 1.3596 -0.8635 C.3 1 noname -0.0517 17 C7 1.1666 -2.5344 -4.5192 C.3 1 noname 0.0856 18 C8 2.8958 -3.0197 -2.7988 C.3 1 noname 0.0856 19 C9 -0.8712 0.9568 -5.2545 C.3 1 noname 0.0856 20 C10 1.3841 1.4796 -5.3890 C.3 1 noname 0.0856 21 C11 2.8200 -4.5623 -2.7455 C.2 1 noname 0.1422 22 C12 1.9891 -2.2906 -5.8062 C.2 1 noname 0.1422 23 C13 2.8811 1.1427 -5.5970 C.2 1 noname 0.1422 24 C14 -1.8668 -0.0851 -5.0205 C.2 1 noname 0.1422 25 H1 2.6210 -0.3710 -3.5306 H 1 noname 0.0483 26 H2 -0.3304 -0.4582 -3.0029 H 1 noname 0.0483 27 H3 3.1095 -1.1135 -1.1683 H 1 noname 0.0283 28 H4 3.1514 0.5862 -1.7651 H 1 noname 0.0283 29 H5 -0.7704 1.7772 -2.4579 H 1 noname 0.0283 30 H6 0.9375 2.2259 -2.7641 H 1 noname 0.0283 31 H7 0.9347 -0.6543 -0.1250 H 1 noname 0.0267 32 H8 2.1103 0.4772 0.4447 H 1 noname 0.0267 33 H9 -0.2741 1.3430 -0.2658 H 1 noname 0.0267 34 H10 1.1522 2.2915 -0.6303 H 1 noname 0.0267 35 H11 0.1689 -2.1126 -4.6403 H 1 noname 0.0539 36 H12 1.0315 -3.6158 -4.5373 H 1 noname 0.0539 37 H13 3.3399 -2.6456 -1.8763 H 1 noname 0.0539 38 H14 3.6479 -2.8088 -3.5590 H 1 noname 0.0539 39 H15 0.9552 1.8248 -6.3297 H 1 noname 0.0539 40 H16 1.3782 2.3953 -4.7977 H 1 noname 0.0539 41 H17 -1.1721 1.8692 -4.7396 H 1 noname 0.0539 42 H18 -0.7940 1.1519 -6.3242 H 1 noname 0.0539 43 H19 1.5746 -6.0393 -2.1345 H 1 noname 0.2213 44 H20 1.7331 -2.1291 -7.8098 H 1 noname 0.2213 45 H21 -3.8764 -0.3224 -4.9159 H 1 noname 0.2213 46 H22 4.6499 2.0661 -5.9501 H 1 noname 0.2213 @BOND 1 1 21 1 2 1 43 1 3 2 22 1 4 2 44 1 5 3 21 2 6 4 22 2 7 5 24 1 8 5 45 1 9 6 23 1 10 6 46 1 11 7 23 2 12 8 24 2 13 11 9 1 14 9 17 1 15 9 18 1 16 12 10 1 17 10 19 1 18 10 20 1 19 11 12 1 20 11 13 1 21 11 25 1 22 12 14 1 23 12 26 1 24 13 15 1 25 13 27 1 26 13 28 1 27 14 16 1 28 14 29 1 29 14 30 1 30 15 16 1 31 15 31 1 32 15 32 1 33 16 33 1 34 16 34 1 35 17 22 1 36 17 35 1 37 17 36 1 38 18 21 1 39 18 37 1 40 18 38 1 41 19 24 1 42 19 41 1 43 19 42 1 44 20 23 1 45 20 39 1 46 20 40 1 @SUBSTRUCTURE 1 noname 1