@MOLECULE 125272 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 5.2883 -11.5839 2.0845 O.3 1 noname -0.2487 2 C1 5.3217 -10.2343 2.0822 C.2 1 noname 0.0326 3 C2 4.1679 -12.0309 1.3353 C.3 1 noname 0.0440 4 N1 4.6638 -9.5411 3.0792 N.2 1 noname -0.2277 5 C3 6.0333 -9.5587 1.0540 C.2 1 noname 0.0027 6 C4 4.6272 -8.1678 3.1688 C.2 1 noname 0.0076 7 C5 6.0090 -8.1432 1.1348 C.2 1 noname -0.0266 8 C6 5.3094 -7.4235 2.1683 C.2 1 noname -0.0101 9 N2 5.2852 -6.0668 2.2640 N.3 1 noname 0.0114 10 C7 5.8271 -5.2279 1.3537 C.2 1 noname 0.0550 11 N3 5.3445 -5.3506 0.0725 N.2 1 noname -0.2482 12 C8 6.9266 -4.3852 1.6878 C.2 1 noname 0.0049 13 C9 5.9235 -4.7333 -0.9875 C.2 1 noname 0.0130 14 C10 7.4740 -4.2551 3.0088 C.2 1 noname 0.0642 15 C11 7.4911 -3.6895 0.5858 C.2 1 noname -0.0060 16 C12 7.0426 -3.9161 -0.7457 C.2 1 noname -0.0324 17 N4 6.6120 -4.3091 4.0781 N.2 1 noname -0.2501 18 C13 8.8476 -4.0471 3.3113 C.2 1 noname 0.0373 19 C14 7.8421 -3.4897 -1.9087 C.3 1 noname 0.0250 20 C15 6.9763 -4.1572 5.3868 C.2 1 noname 0.0550 21 N5 9.9629 -3.9622 2.5710 N.2 1 noname -0.2203 22 C16 9.2076 -3.8827 4.6477 C.2 1 noname 0.1148 23 N6 8.8975 -4.4583 -2.2659 N.3 1 noname -0.2964 24 N7 8.2947 -3.9365 5.6580 N.2 1 noname -0.2292 25 C17 5.9873 -4.2287 6.4584 C.3 1 noname 0.0663 26 C18 10.9787 -3.7383 3.4311 C.2 1 noname -0.0476 27 N8 10.5300 -3.6838 4.7021 N.3 1 noname 0.0020 28 C19 9.4676 -4.1482 -3.6119 C.3 1 noname 0.0112 29 C20 9.8321 -4.7844 -1.1265 C.3 1 noname 0.0112 30 C21 11.0114 -4.3919 -3.7156 C.3 1 noname 0.0081 31 C22 11.1322 -3.9460 -1.1719 C.3 1 noname 0.0081 32 N9 11.8159 -4.0730 -2.4849 N.3 1 noname -0.3141 33 H1 3.3776 -12.3461 2.0166 H 1 noname 0.0535 34 H2 3.8032 -11.2181 0.7071 H 1 noname 0.0535 35 H3 4.4628 -12.8714 0.7071 H 1 noname 0.0535 36 H4 6.5599 -10.0884 0.2602 H 1 noname 0.0667 37 H5 4.0865 -7.6948 3.9886 H 1 noname 0.0857 38 H6 6.5504 -7.5853 0.3709 H 1 noname 0.0641 39 H7 4.8332 -5.6533 3.0670 H 1 noname 0.1358 40 H8 5.5099 -4.8864 -1.9843 H 1 noname 0.0843 41 H9 8.2859 -2.9658 0.7658 H 1 noname 0.0634 42 H10 7.1547 -3.4669 -2.7542 H 1 noname 0.0481 43 H11 8.3586 -2.5803 -1.6015 H 1 noname 0.0481 44 H12 5.7753 -5.2729 6.6881 H 1 noname 0.0312 45 H13 6.3781 -3.7333 7.3472 H 1 noname 0.0312 46 H14 5.0700 -3.7333 6.1400 H 1 noname 0.0312 47 H15 12.0217 -3.6176 3.1384 H 1 noname 0.1013 48 H16 11.0789 -3.5246 5.5348 H 1 noname 0.1552 49 H17 8.9916 -4.8576 -4.2889 H 1 noname 0.0443 50 H18 9.3091 -3.0780 -3.7444 H 1 noname 0.0443 51 H19 9.3040 -4.4915 -0.2191 H 1 noname 0.0443 52 H20 10.1261 -5.8235 -1.2746 H 1 noname 0.0443 53 H21 11.1402 -5.4652 -3.8559 H 1 noname 0.0441 54 H22 11.3782 -3.6958 -4.4700 H 1 noname 0.0441 55 H23 10.8406 -2.8987 -1.0933 H 1 noname 0.0441 56 H24 11.8170 -4.3774 -0.4418 H 1 noname 0.0441 57 H25 12.8161 -3.9439 -2.5401 H 1 noname 0.1223 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 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 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 2 28 22 27 1 29 22 24 1 30 23 28 1 31 23 29 1 32 26 27 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 32 1 37 3 33 1 38 3 34 1 39 3 35 1 40 5 36 1 41 6 37 1 42 7 38 1 43 9 39 1 44 13 40 1 45 15 41 1 46 19 42 1 47 19 43 1 48 25 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 32 57 1 @SUBSTRUCTURE 1 noname 1