@MOLECULE 111653 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 4.9481 -3.8000 4.6136 O.2 1 noname -0.2963 2 C1 3.9214 -4.3628 4.1758 C.2 1 noname 0.0410 3 N1 2.7937 -3.6597 4.0036 N.3 1 noname -0.0694 4 C2 3.9509 -5.7862 3.8522 C.3 1 noname 0.0097 5 C3 1.5681 -4.3529 3.4760 C.3 1 noname 0.0190 6 C4 2.7814 -2.2006 4.3407 C.3 1 noname 0.0190 7 C5 0.5037 -3.4242 2.8007 C.3 1 noname 0.0179 8 C6 1.4020 -1.5015 4.1650 C.3 1 noname 0.0179 9 N2 0.7667 -2.0091 2.9738 N.3 1 noname -0.0882 10 C7 0.5657 -1.1081 1.9678 C.2 1 noname 0.0564 11 N3 1.6766 -0.7636 1.2394 N.2 1 noname -0.2403 12 C8 -0.6926 -0.4671 1.7388 C.2 1 noname 0.0229 13 C9 1.6625 0.2250 0.3058 C.2 1 noname 0.0410 14 C10 -1.7812 -0.7881 2.3817 C.1 1 noname -0.0112 15 C11 -0.6836 0.5645 0.7695 C.2 1 noname 0.0319 16 N4 0.4746 0.8690 0.1080 N.2 1 noname -0.2610 17 C12 -2.7665 -1.0992 2.9731 C.1 1 noname -0.0264 18 C13 -1.9086 1.3025 0.4761 C.3 1 noname 0.0469 19 C14 -3.8206 -1.4356 3.6095 C.2 1 noname -0.0258 20 C15 -2.0038 2.5199 1.3980 C.3 1 noname -0.0597 21 C16 -3.7918 -2.5652 4.4776 C.2 1 noname 0.0130 22 C17 -5.0208 -0.6733 3.4442 C.2 1 noname -0.0243 23 N5 -4.9557 -2.8861 5.1414 N.2 1 noname -0.2633 24 C18 -6.2131 -1.0301 4.1461 C.2 1 noname -0.0315 25 C19 -6.1352 -2.1671 5.0023 C.2 1 noname 0.0173 26 N6 -7.2220 -2.5496 5.6865 N.3 1 noname -0.1209 27 H1 3.9629 -6.3681 4.7738 H 1 noname 0.0324 28 H2 3.0660 -6.0449 3.2707 H 1 noname 0.0324 29 H3 4.8456 -6.0081 3.2707 H 1 noname 0.0324 30 H4 1.9404 -5.0113 2.6912 H 1 noname 0.0449 31 H5 1.0885 -4.7746 4.3593 H 1 noname 0.0449 32 H6 3.0146 -2.1573 5.4046 H 1 noname 0.0449 33 H7 3.4536 -1.7405 3.6163 H 1 noname 0.0449 34 H8 0.5725 -3.5820 1.7243 H 1 noname 0.0448 35 H9 -0.4427 -3.5880 3.3161 H 1 noname 0.0448 36 H10 0.7594 -1.8055 4.9913 H 1 noname 0.0448 37 H11 1.5794 -0.4432 3.9734 H 1 noname 0.0448 38 H12 2.5587 0.4882 -0.2561 H 1 noname 0.1062 39 H13 -1.8001 1.6700 -0.5443 H 1 noname 0.0329 40 H14 -2.7302 0.6326 0.7297 H 1 noname 0.0329 41 H15 -1.9781 2.1917 2.4371 H 1 noname 0.0234 42 H16 -1.1632 3.1870 1.2068 H 1 noname 0.0234 43 H17 -2.9378 3.0483 1.2068 H 1 noname 0.0234 44 H18 -2.8987 -3.1710 4.6307 H 1 noname 0.0853 45 H19 -5.0269 0.1882 2.7765 H 1 noname 0.0637 46 H20 -7.1370 -0.4627 4.0338 H 1 noname 0.0656 47 H21 -7.9219 -1.8687 5.9444 H 1 noname 0.1257 48 H22 -7.3412 -3.5188 5.9444 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 3 18 15 18 1 19 15 16 1 20 17 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 4 27 1 30 4 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 7 35 1 38 8 36 1 39 8 37 1 40 13 38 1 41 18 39 1 42 18 40 1 43 20 41 1 44 20 42 1 45 20 43 1 46 21 44 1 47 22 45 1 48 24 46 1 49 26 47 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1