@MOLECULE 50315909 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 1.7394 0.1373 0.3596 S.3 1 noname -0.1962 2 C1 -0.0130 0.1245 0.3128 C.2 1 noname 0.0030 3 C2 2.0178 1.8708 0.1480 C.2 1 noname 0.0517 4 C3 -1.0117 -0.8602 0.3862 C.2 1 noname 0.0744 5 C4 -0.3385 1.4713 0.1137 C.2 1 noname 0.0863 6 C5 0.7207 2.3900 0.0282 C.2 1 noname 0.0406 7 C6 3.2892 2.5873 0.1077 C.3 1 noname 0.0401 8 N1 -2.2858 -0.4287 0.3044 N.2 1 noname -0.2282 9 N2 -0.8235 -2.1963 0.4141 N.3 1 noname -0.0828 10 N3 -1.6327 1.8135 0.0109 N.2 1 noname -0.2379 11 N4 3.9776 2.3918 1.3227 N.3 1 noname -0.0697 12 C7 -2.6221 0.8822 0.1151 C.2 1 noname 0.0811 13 C8 -0.5938 -2.9020 1.6549 C.3 1 noname 0.0282 14 C9 -1.0153 -2.8774 -0.8414 C.3 1 noname 0.0282 15 C10 5.1763 2.9599 1.5125 C.2 1 noname 0.0409 16 C11 3.4046 1.5986 2.3379 C.3 1 noname -0.0054 17 C12 -3.9826 1.2575 0.0146 C.2 1 noname 0.0076 18 C13 -1.3738 -4.2570 1.7060 C.3 1 noname 0.0599 19 C14 -2.2203 -3.8425 -0.6650 C.3 1 noname 0.0599 20 O1 5.9317 3.1658 0.5381 O.2 1 noname -0.2963 21 C15 5.6000 3.3383 2.8574 C.3 1 noname 0.0097 22 C16 -4.3686 2.6144 -0.1943 C.2 1 noname 0.0471 23 C17 -5.0454 0.3117 0.1190 C.2 1 noname 0.0471 24 O2 -2.3636 -4.4629 0.6519 O.3 1 noname -0.3786 25 N5 -5.6799 2.9638 -0.2834 N.2 1 noname -0.2252 26 N6 -6.3443 0.7057 0.0238 N.2 1 noname -0.2252 27 C18 -6.6787 2.0249 -0.1768 C.2 1 noname 0.0970 28 N7 -7.9645 2.3911 -0.2672 N.3 1 noname -0.0784 29 H1 0.5444 3.4549 -0.1237 H 1 noname 0.0657 30 H2 3.9005 2.1224 -0.6657 H 1 noname 0.0494 31 H3 3.0614 3.6519 0.0557 H 1 noname 0.0494 32 H4 0.4715 -3.1331 1.6512 H 1 noname 0.0459 33 H5 -1.0078 -2.2523 2.4260 H 1 noname 0.0459 34 H6 -1.2926 -2.1074 -1.5613 H 1 noname 0.0459 35 H7 -0.1165 -3.4733 -0.9998 H 1 noname 0.0459 36 H8 3.5411 0.5446 2.0960 H 1 noname 0.0399 37 H9 3.8899 1.8190 3.2886 H 1 noname 0.0399 38 H10 2.3398 1.8190 2.4138 H 1 noname 0.0399 39 H11 -0.6419 -5.0472 1.5384 H 1 noname 0.0580 40 H12 -1.9633 -4.2457 2.6227 H 1 noname 0.0580 41 H13 -3.1205 -3.2373 -0.7724 H 1 noname 0.0580 42 H14 -2.0453 -4.6830 -1.3365 H 1 noname 0.0580 43 H15 5.7855 2.4399 3.4462 H 1 noname 0.0324 44 H16 6.5143 3.9287 2.7977 H 1 noname 0.0324 45 H17 4.8166 3.9287 3.3326 H 1 noname 0.0324 46 H18 -3.6342 3.4142 -0.2892 H 1 noname 0.0848 47 H19 -4.8583 -0.7504 0.2773 H 1 noname 0.0848 48 H20 -8.2095 3.3703 -0.3013 H 1 noname 0.1273 49 H21 -8.6887 1.6879 -0.3013 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 7 11 1 12 8 12 2 13 9 13 1 14 9 14 1 15 10 12 1 16 11 15 1 17 11 16 1 18 12 17 1 19 13 18 1 20 14 19 1 21 15 20 2 22 15 21 1 23 17 22 2 24 17 23 1 25 18 24 1 26 19 24 1 27 22 25 1 28 23 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 13 32 1 36 13 33 1 37 14 34 1 38 14 35 1 39 16 36 1 40 16 37 1 41 16 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 19 42 1 46 21 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 23 47 1 51 28 48 1 52 28 49 1 @SUBSTRUCTURE 1 noname 1