@MOLECULE 115966 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 5.3191 4.6600 -2.7880 O.2 1 noname -0.2961 2 C1 5.1798 4.6535 -1.5458 C.2 1 noname 0.0121 3 N1 4.2507 5.4898 -0.7928 N.3 1 noname -0.0769 4 C2 5.9209 3.8072 -0.6133 C.2 1 noname -0.0088 5 C3 3.3898 6.1126 -1.7614 C.3 1 noname 0.0158 6 C4 6.1491 2.4802 -1.0661 C.2 1 noname -0.0073 7 C5 6.3768 4.3140 0.6518 C.2 1 noname -0.0115 8 C6 2.5747 7.1577 -0.9911 C.3 1 noname 0.0114 9 C7 6.8799 1.6356 -0.1996 C.2 1 noname -0.0241 10 C8 5.6550 2.0134 -2.3582 C.3 1 noname 0.0087 11 C9 7.0922 3.4294 1.4984 C.2 1 noname -0.0275 12 N2 1.9186 8.1388 -1.8551 N.3 1 noname -0.2974 13 C10 7.3687 2.0754 1.0828 C.2 1 noname -0.0150 14 C11 0.8203 8.8290 -1.1115 C.3 1 noname 0.0219 15 C12 2.8971 8.9520 -2.6551 C.3 1 noname 0.0219 16 C13 8.1385 1.1841 1.9522 C.2 1 noname 0.0474 17 C14 0.6337 10.3393 -1.4910 C.3 1 noname 0.0595 18 C15 3.0986 10.3952 -2.1150 C.3 1 noname 0.0595 19 N3 8.5524 1.6910 3.1703 N.2 1 noname -0.2232 20 C16 8.5153 -0.1834 1.6587 C.2 1 noname 0.0397 21 O2 1.8513 11.0880 -1.8195 O.3 1 noname -0.3786 22 C17 9.2767 0.9916 4.0897 C.2 1 noname 0.0453 23 C18 8.2219 -0.8280 0.5661 C.1 1 noname -0.0102 24 C19 9.2655 -0.8980 2.6200 C.2 1 noname 0.0368 25 N4 9.6162 -0.2922 3.7898 N.2 1 noname -0.2319 26 C20 7.8912 -1.3056 -0.4798 C.1 1 noname -0.0269 27 C21 9.6630 -2.2788 2.3613 C.3 1 noname 0.0467 28 C22 7.4936 -1.7344 -1.6341 C.2 1 noname -0.0258 29 C23 9.0719 -3.1901 3.4388 C.3 1 noname -0.0597 30 C24 8.3048 -1.5312 -2.7884 C.2 1 noname 0.0129 31 C25 6.2415 -2.4112 -1.7595 C.2 1 noname -0.0243 32 N5 7.8393 -2.0341 -3.9833 N.2 1 noname -0.2633 33 C26 5.7823 -2.9213 -3.0076 C.2 1 noname -0.0315 34 C27 6.6421 -2.7076 -4.1235 C.2 1 noname 0.0173 35 N6 6.2828 -3.1682 -5.3295 N.3 1 noname -0.1209 36 H1 4.2111 5.6140 0.2088 H 1 noname 0.1313 37 H2 4.0404 6.6312 -2.4656 H 1 noname 0.0446 38 H3 2.7111 5.3369 -2.1161 H 1 noname 0.0446 39 H4 6.1853 5.3415 0.9609 H 1 noname 0.0631 40 H5 1.7605 6.6236 -0.5013 H 1 noname 0.0444 41 H6 3.2836 7.7343 -0.3967 H 1 noname 0.0444 42 H7 7.0721 0.6148 -0.5300 H 1 noname 0.0632 43 H8 5.6494 0.9235 -2.3729 H 1 noname 0.0280 44 H9 4.6421 2.3841 -2.5154 H 1 noname 0.0280 45 H10 6.3047 2.3841 -3.1511 H 1 noname 0.0280 46 H11 7.4299 3.7907 2.4697 H 1 noname 0.0629 47 H12 -0.0903 8.3149 -1.4191 H 1 noname 0.0454 48 H13 1.1332 8.8056 -0.0676 H 1 noname 0.0454 49 H14 3.8537 8.4422 -2.5408 H 1 noname 0.0454 50 H15 2.4468 9.0510 -3.6428 H 1 noname 0.0454 51 H16 0.0576 10.3589 -2.4160 H 1 noname 0.0579 52 H17 0.2522 10.8392 -0.6006 H 1 noname 0.0579 53 H18 3.6010 10.3094 -1.1516 H 1 noname 0.0579 54 H19 3.5533 10.9767 -2.9170 H 1 noname 0.0579 55 H20 9.5750 1.4448 5.0350 H 1 noname 0.1061 56 H21 9.2025 -2.5504 1.4114 H 1 noname 0.0329 57 H22 10.7475 -2.3035 2.4679 H 1 noname 0.0329 58 H23 9.3254 -2.7993 4.4243 H 1 noname 0.0234 59 H24 7.9879 -3.2257 3.3299 H 1 noname 0.0234 60 H25 9.4812 -4.1944 3.3299 H 1 noname 0.0234 61 H26 9.2583 -1.0039 -2.7581 H 1 noname 0.0853 62 H27 5.6173 -2.5424 -0.8757 H 1 noname 0.0637 63 H28 4.8304 -3.4437 -3.1029 H 1 noname 0.0656 64 H29 5.3092 -3.3418 -5.5343 H 1 noname 0.1257 65 H30 6.9857 -3.3418 -6.0337 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 2 20 16 20 1 21 17 21 1 22 18 21 1 23 19 22 1 24 20 23 1 25 20 24 2 26 22 25 2 27 23 26 3 28 24 27 1 29 24 25 1 30 26 28 1 31 27 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 3 36 1 40 5 37 1 41 5 38 1 42 7 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 10 43 1 47 10 44 1 48 10 45 1 49 11 46 1 50 14 47 1 51 14 48 1 52 15 49 1 53 15 50 1 54 17 51 1 55 17 52 1 56 18 53 1 57 18 54 1 58 22 55 1 59 27 56 1 60 27 57 1 61 29 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 31 62 1 66 33 63 1 67 35 64 1 68 35 65 1 @SUBSTRUCTURE 1 noname 1