@MOLECULE 50089300 51 55 1 SMALL USER_CHARGES @ATOM 1 S1 6.5073 1.5032 -2.2237 S 1 noname -0.0939 2 O1 6.4096 0.8171 -3.6547 O.2 1 noname -0.1949 3 O2 8.0133 1.9277 -1.9411 O.2 1 noname -0.1949 4 N1 5.5252 2.8657 -2.1877 N.3 1 noname 0.0959 5 C1 5.9863 0.3846 -1.0111 C.2 1 noname 0.0294 6 C2 6.1203 3.8630 -2.8562 C.2 1 noname 0.0432 7 C3 6.0350 0.7422 0.3312 C.2 1 noname 0.0269 8 C4 5.5190 -0.8717 -1.3792 C.2 1 noname 0.0269 9 C5 5.9206 4.0674 -4.2483 C.2 1 noname 0.0726 10 C6 6.9990 4.7930 -2.2161 C.2 1 noname 0.0042 11 C7 5.6164 -0.1565 1.3055 C.2 1 noname 0.0068 12 C8 5.1004 -1.7704 -0.4049 C.2 1 noname 0.0068 13 O3 5.1209 3.2174 -4.9269 O.3 1 noname -0.2394 14 N2 6.5177 5.1050 -4.9247 N.2 1 noname -0.2206 15 C9 7.6454 5.8577 -2.9088 C.2 1 noname -0.0131 16 C10 5.1491 -1.4128 0.9374 C.2 1 noname 0.0227 17 C11 3.7856 3.6997 -4.8990 C.3 1 noname 0.0441 18 C12 7.3637 6.0132 -4.3233 C.2 1 noname 0.0106 19 C13 8.5144 6.6900 -2.1515 C.2 1 noname 0.0437 20 C14 4.7600 -2.2482 1.8430 C.1 1 noname 0.0651 21 S2 9.5080 6.4216 -0.7244 S.3 1 noname -0.1698 22 C15 8.7161 8.0366 -2.4533 C.2 1 noname 0.0177 23 N3 4.4143 -2.9904 2.6476 N.1 1 noname -0.1836 24 C16 10.1273 8.0817 -0.6211 C.2 1 noname 0.0807 25 C17 9.5747 8.8197 -1.6804 C.2 1 noname 0.0532 26 N4 10.9735 8.6506 0.2797 N.2 1 noname -0.1889 27 C18 9.9220 10.2021 -1.8445 C.2 1 noname 0.0479 28 C19 11.3164 9.9657 0.1723 C.2 1 noname 0.0622 29 N5 10.7879 10.6833 -0.8724 N.2 1 noname -0.2077 30 C20 9.4366 11.0698 -2.9218 C.2 1 noname -0.0090 31 C21 9.8586 12.4532 -2.9721 C.2 1 noname 0.0018 32 C22 8.5403 10.5818 -3.9467 C.2 1 noname 0.0018 33 C23 9.3790 13.2970 -4.0225 C.2 1 noname 0.0059 34 C24 8.0743 11.4181 -4.9719 C.2 1 noname 0.0059 35 N6 8.5272 12.7180 -4.9368 N.2 1 noname -0.2437 36 H1 4.6230 3.0747 -1.7847 H 1 noname 0.1507 37 H2 6.4015 1.7273 0.6199 H 1 noname 0.0639 38 H3 5.4808 -1.1521 -2.4318 H 1 noname 0.0639 39 H4 7.1852 4.6851 -1.1476 H 1 noname 0.0648 40 H5 5.6546 0.1239 2.3581 H 1 noname 0.0636 41 H6 4.7339 -2.7555 -0.6935 H 1 noname 0.0636 42 H7 3.4630 3.8162 -3.8644 H 1 noname 0.0535 43 H8 3.7368 4.6636 -5.4056 H 1 noname 0.0535 44 H9 3.1321 2.9894 -5.4056 H 1 noname 0.0535 45 H10 7.7871 6.8112 -4.9332 H 1 noname 0.0847 46 H11 8.1972 8.4818 -3.3022 H 1 noname 0.0645 47 H12 11.9888 10.4268 0.8958 H 1 noname 0.1062 48 H13 10.5361 12.8586 -2.2206 H 1 noname 0.0645 49 H14 8.2034 9.5451 -3.9466 H 1 noname 0.0645 50 H15 9.6537 14.3470 -4.1230 H 1 noname 0.0839 51 H16 7.3965 11.0761 -5.7540 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 9 14 1 14 10 15 2 15 11 16 2 16 12 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 15 18 1 21 16 20 1 22 19 21 1 23 19 22 2 24 20 23 3 25 21 24 1 26 22 25 1 27 24 26 1 28 24 25 2 29 25 27 1 30 26 28 2 31 27 29 2 32 27 30 1 33 28 29 1 34 30 31 2 35 30 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 4 36 1 41 7 37 1 42 8 38 1 43 10 39 1 44 11 40 1 45 12 41 1 46 17 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 22 46 1 51 28 47 1 52 31 48 1 53 32 49 1 54 33 50 1 55 34 51 1 @SUBSTRUCTURE 1 noname 1