@MOLECULE DB04374 45 45 1 SMALL USER_CHARGES @ATOM 1 S1 -1.2415 -1.7468 0.3507 S.3 1 noname -0.0708 2 C1 0.1373 -0.7702 -0.0207 C.2 1 noname 0.0533 3 C2 -2.7271 -0.7318 0.2989 C.3 1 noname 0.0108 4 N1 0.1230 0.5394 -0.3054 N.3 1 noname 0.0591 5 C3 1.4542 -1.2040 -0.0767 C.2 1 noname 0.1200 6 C4 -3.9466 -1.5954 0.6273 C.3 1 noname -0.0409 7 C5 -2.8877 -0.1337 -1.1002 C.3 1 noname -0.0409 8 N2 1.3497 0.9010 -0.5250 N.2 1 noname -0.2081 9 N3 2.1583 -0.1053 -0.3975 N.2 1 noname -0.1231 10 C6 1.9371 -2.4878 0.1488 C.2 1 noname 0.1356 11 C7 -3.7861 -2.1934 2.0265 C.3 1 noname -0.0522 12 C8 -4.1504 0.7290 -1.1443 C.3 1 noname -0.0522 13 O1 3.1622 -2.7194 0.0591 O.2 1 noname -0.2428 14 O2 1.0830 -3.4844 0.4645 O.3 1 noname -0.2074 15 C9 -5.0056 -3.0571 2.3549 C.3 1 noname -0.0535 16 C10 -4.3110 1.3270 -2.5434 C.3 1 noname -0.0535 17 C11 -4.8450 -3.6551 3.7540 C.3 1 noname -0.0561 18 C12 -5.5737 2.1898 -2.5875 C.3 1 noname -0.0561 19 C13 -6.0645 -4.5188 4.0825 C.3 1 noname -0.0654 20 C14 -5.7342 2.7878 -3.9866 C.3 1 noname -0.0654 21 H1 -2.7973 0.1195 0.9761 H 1 noname 0.0420 22 H2 -0.6789 1.1519 -0.3475 H 1 noname 0.1779 23 H3 -4.8051 -0.9251 0.6683 H 1 noname 0.0278 24 H4 -3.9395 -2.4297 -0.0741 H 1 noname 0.0278 25 H5 -2.0426 0.5372 -1.2545 H 1 noname 0.0278 26 H6 -3.0527 -0.9681 -1.7820 H 1 noname 0.0278 27 H7 -2.9276 -2.8638 1.9855 H 1 noname 0.0267 28 H8 -3.7932 -1.3592 2.7279 H 1 noname 0.0267 29 H9 -4.9955 0.0581 -0.9900 H 1 noname 0.0267 30 H10 -3.9854 1.5633 -0.4625 H 1 noname 0.0267 31 H11 1.0183 -3.5599 1.4193 H 1 noname 0.2217 32 H12 -5.8641 -2.3867 2.3959 H 1 noname 0.0266 33 H13 -4.9985 -3.8913 1.6534 H 1 noname 0.0266 34 H14 -3.4659 1.9980 -2.6977 H 1 noname 0.0266 35 H15 -4.4760 0.4927 -3.2252 H 1 noname 0.0266 36 H16 -3.9865 -4.3255 3.7131 H 1 noname 0.0264 37 H17 -4.8521 -2.8209 4.4555 H 1 noname 0.0264 38 H18 -6.4188 1.5189 -2.4332 H 1 noname 0.0264 39 H19 -5.4087 3.0241 -1.9057 H 1 noname 0.0264 40 H20 -6.1741 -4.5964 5.1642 H 1 noname 0.0230 41 H21 -6.9585 -4.0613 3.6587 H 1 noname 0.0230 42 H22 -5.9298 -5.5139 3.6587 H 1 noname 0.0230 43 H23 -5.8182 1.9839 -4.7179 H 1 noname 0.0230 44 H24 -6.6337 3.4028 -4.0178 H 1 noname 0.0230 45 H25 -4.8653 3.4028 -4.2207 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 8 9 2 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 15 17 1 18 16 18 1 19 17 19 1 20 18 20 1 21 3 21 1 22 4 22 1 23 6 23 1 24 6 24 1 25 7 25 1 26 7 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 14 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 19 40 1 41 19 41 1 42 19 42 1 43 20 43 1 44 20 44 1 45 20 45 1 @SUBSTRUCTURE 1 noname 1