@MOLECULE 127380 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 6.7605 0.1088 1.6828 O.2 1 noname -0.2509 2 C1 5.5311 0.3346 1.6944 C.2 1 noname 0.1315 3 N1 4.8862 1.1659 0.8306 N.3 1 noname -0.0966 4 N2 4.6583 -0.2101 2.5628 N.3 1 noname -0.1028 5 C2 3.5769 1.1599 1.1674 C.2 1 noname 0.0661 6 C3 5.4297 1.8907 -0.2917 C.3 1 noname 0.0261 7 C4 3.4619 0.3155 2.2794 C.2 1 noname 0.0538 8 C5 4.9487 -1.1501 3.5728 C.3 1 noname 0.0008 9 C6 2.4392 1.7803 0.6116 C.2 1 noname 0.0543 10 C7 5.6585 3.4167 0.0067 C.3 1 noname -0.0231 11 C8 6.5336 1.1411 -1.1107 C.3 1 noname -0.0231 12 C9 2.2396 0.1396 2.9524 C.2 1 noname 0.0381 13 N3 2.4220 2.4780 -0.5605 N.2 1 noname -0.2167 14 C10 1.2078 1.6039 1.3196 C.2 1 noname 0.0277 15 C11 6.9704 4.0112 -0.5883 C.3 1 noname 0.0086 16 C12 7.9447 1.5957 -0.6348 C.3 1 noname 0.0086 17 N4 1.1651 0.8222 2.4458 N.2 1 noname -0.2297 18 C13 1.2690 3.0093 -1.0736 C.2 1 noname 0.0260 19 C14 0.0235 2.1801 0.8305 C.2 1 noname 0.0049 20 N5 8.1435 3.0785 -0.6203 N.3 1 noname -0.0631 21 C15 1.3255 3.6834 -2.3089 C.2 1 noname -0.0106 22 C16 0.0461 2.8911 -0.3717 C.2 1 noname -0.0018 23 C17 9.3864 3.5793 -0.6360 C.2 1 noname -0.0370 24 C18 2.5323 4.3678 -2.6904 C.2 1 noname 0.0294 25 C19 0.1910 3.6948 -3.2018 C.2 1 noname -0.0064 26 O2 10.3703 2.8088 -0.6626 O.2 1 noname -0.2924 27 N6 9.5743 4.9059 -0.6231 N.3 1 noname -0.0740 28 N7 2.5320 5.0134 -3.9061 N.2 1 noname -0.2195 29 C20 0.2174 4.3768 -4.4461 C.2 1 noname 0.0114 30 C21 10.8821 5.4329 -0.6397 C.3 1 noname -0.0076 31 C22 1.4384 5.0314 -4.7585 C.2 1 noname 0.0652 32 O3 1.5382 5.6962 -5.9293 O.3 1 noname -0.2437 33 C23 1.1280 7.0431 -5.7452 C.3 1 noname 0.0440 34 H1 4.5640 1.8341 -0.9516 H 1 noname 0.0477 35 H2 4.8342 -2.1583 3.1746 H 1 noname 0.0404 36 H3 5.9736 -1.0094 3.9163 H 1 noname 0.0404 37 H4 4.2629 -1.0094 4.4083 H 1 noname 0.0404 38 H5 4.8472 3.9422 -0.4970 H 1 noname 0.0296 39 H6 5.7693 3.4939 1.0883 H 1 noname 0.0296 40 H7 6.4468 0.0834 -0.8619 H 1 noname 0.0296 41 H8 6.4339 1.4673 -2.1459 H 1 noname 0.0296 42 H9 2.1297 -0.4985 3.8293 H 1 noname 0.0857 43 H10 6.7599 4.2271 -1.6358 H 1 noname 0.0436 44 H11 7.2736 4.8143 0.0834 H 1 noname 0.0436 45 H12 8.0329 1.2902 0.4078 H 1 noname 0.0436 46 H13 8.6549 1.2242 -1.3735 H 1 noname 0.0436 47 H14 -0.9106 2.0757 1.3825 H 1 noname 0.0646 48 H15 -0.8693 3.3433 -0.7534 H 1 noname 0.0646 49 H16 3.4287 4.3966 -2.0709 H 1 noname 0.0847 50 H17 -0.7219 3.1674 -2.9254 H 1 noname 0.0631 51 H18 8.7526 5.4928 -0.6016 H 1 noname 0.1320 52 H19 -0.6419 4.3965 -5.1165 H 1 noname 0.0667 53 H20 11.2302 5.5732 0.3837 H 1 noname 0.0397 54 H21 11.5461 4.7409 -1.1577 H 1 noname 0.0397 55 H22 10.8808 6.3919 -1.1577 H 1 noname 0.0397 56 H23 1.0619 7.2604 -4.6791 H 1 noname 0.0535 57 H24 1.8551 7.7107 -6.2076 H 1 noname 0.0535 58 H25 0.1523 7.1923 -6.2076 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 28 31 2 35 29 31 1 36 31 32 1 37 32 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 19 47 1 52 22 48 1 53 24 49 1 54 25 50 1 55 27 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 30 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @SUBSTRUCTURE 1 noname 1