@MOLECULE DB00920 41 44 1 SMALL USER_CHARGES @ATOM 1 S1 1.9707 -0.0875 -0.4522 S.3 1 noname -0.1910 2 C1 0.2629 0.1805 -0.1626 C.2 1 noname 0.0548 3 C2 2.5673 1.5403 -0.1357 C.2 1 noname 0.0337 4 C3 -0.7949 -0.8212 -0.3068 C.2 1 noname 0.1251 5 C4 0.1522 1.5431 0.1839 C.2 1 noname 0.0283 6 C5 1.3925 2.2335 0.2093 C.2 1 noname -0.0014 7 O1 -1.0675 -1.4357 -1.3607 O.2 1 noname -0.2880 8 C6 -1.5147 -0.9999 1.0294 C.3 1 noname 0.0375 9 C7 -1.0930 2.1751 0.4377 C.2 1 noname -0.0179 10 C8 -2.0055 0.1726 1.7836 C.2 1 noname -0.0360 11 C9 -1.7799 1.6102 1.5733 C.2 1 noname -0.0334 12 C10 -1.6050 3.1137 -0.4453 C.2 1 noname -0.0405 13 C11 -2.7935 -0.3119 2.8581 C.2 1 noname -0.0502 14 C12 -2.3296 2.5162 2.5538 C.2 1 noname -0.0443 15 C13 -2.9648 3.6657 -0.3371 C.3 1 noname -0.0182 16 C14 -0.9843 3.5500 -1.7194 C.3 1 noname -0.0182 17 C15 -3.3437 0.6153 3.7798 C.2 1 noname -0.0574 18 C16 -3.1045 2.0173 3.6342 C.2 1 noname -0.0566 19 C17 -3.7953 2.8099 -1.3487 C.3 1 noname 0.0017 20 C18 -1.6684 2.7044 -2.8414 C.3 1 noname 0.0017 21 N1 -3.1596 2.7809 -2.7172 N.3 1 noname -0.3056 22 C19 -3.7702 1.7195 -3.5159 C.3 1 noname -0.0133 23 H1 3.5312 2.0489 -0.1513 H 1 noname 0.0739 24 H2 1.4424 3.2853 0.4910 H 1 noname 0.0638 25 H3 -2.4250 -1.5494 0.7899 H 1 noname 0.0400 26 H4 -0.7719 -1.4396 1.6951 H 1 noname 0.0400 27 H5 -2.9735 -1.3807 2.9738 H 1 noname 0.0625 28 H6 -2.1574 3.5898 2.4775 H 1 noname 0.0629 29 H7 -3.3154 3.4560 0.6734 H 1 noname 0.0326 30 H8 -2.9220 4.6937 -0.6968 H 1 noname 0.0326 31 H9 -1.2607 4.5949 -1.8605 H 1 noname 0.0326 32 H10 0.0669 3.2664 -1.6686 H 1 noname 0.0326 33 H11 -3.9541 0.2482 4.6049 H 1 noname 0.0622 34 H12 -3.5198 2.7174 4.3589 H 1 noname 0.0622 35 H13 -3.7673 1.7807 -0.9906 H 1 noname 0.0433 36 H14 -4.7520 3.3152 -1.4805 H 1 noname 0.0433 37 H15 -1.4249 3.1731 -3.7949 H 1 noname 0.0433 38 H16 -1.4085 1.6606 -2.6651 H 1 noname 0.0433 39 H17 -4.2020 0.9691 -2.8536 H 1 noname 0.0394 40 H18 -4.5534 2.1428 -4.1448 H 1 noname 0.0394 41 H19 -3.0106 1.2552 -4.1448 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 2 7 4 8 1 8 5 9 1 9 5 6 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 1 14 10 11 2 15 11 14 1 16 12 15 1 17 12 16 1 18 13 17 2 19 14 18 2 20 15 19 1 21 16 20 1 22 17 18 1 23 19 21 1 24 20 21 1 25 21 22 1 26 3 23 1 27 6 24 1 28 8 25 1 29 8 26 1 30 13 27 1 31 14 28 1 32 15 29 1 33 15 30 1 34 16 31 1 35 16 32 1 36 17 33 1 37 18 34 1 38 19 35 1 39 19 36 1 40 20 37 1 41 20 38 1 42 22 39 1 43 22 40 1 44 22 41 1 @SUBSTRUCTURE 1 noname 1