@MOLECULE 127415 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 7.0371 0.5370 2.2760 O.2 1 noname -0.2509 2 C1 5.8389 0.8511 2.4442 C.2 1 noname 0.1315 3 N1 5.1081 1.5909 1.5672 N.3 1 noname -0.0966 4 N2 5.1046 0.5013 3.5163 N.3 1 noname -0.1028 5 C2 3.8782 1.7107 2.1054 C.2 1 noname 0.0662 6 C3 5.5168 2.1371 0.2896 C.3 1 noname 0.0261 7 C4 3.9018 1.0504 3.3369 C.2 1 noname 0.0538 8 C5 5.5220 -0.2864 4.6088 C.3 1 noname 0.0008 9 C6 2.6984 2.3207 1.6547 C.2 1 noname 0.0551 10 C7 5.8578 3.6723 0.3646 C.3 1 noname -0.0232 11 C8 6.4504 1.2142 -0.5742 C.3 1 noname -0.0232 12 C9 2.7820 1.0390 4.1914 C.2 1 noname 0.0381 13 N3 2.5314 2.8676 0.4255 N.2 1 noname -0.2133 14 C10 1.5833 2.3160 2.5472 C.2 1 noname 0.0304 15 C11 7.0722 4.0979 -0.5075 C.3 1 noname 0.0073 16 C12 7.9275 1.6397 -0.3808 C.3 1 noname 0.0073 17 N4 1.6785 1.6951 3.7541 N.2 1 noname -0.2293 18 C13 1.3332 3.4088 0.0224 C.2 1 noname 0.0274 19 C14 0.3513 2.9008 2.2075 C.2 1 noname 0.0059 20 N5 8.1940 3.1041 -0.5806 N.3 1 noname -0.0656 21 C15 1.2122 3.9064 -1.3093 C.2 1 noname 0.0192 22 C16 0.2205 3.4596 0.9294 C.2 1 noname 0.0014 23 C17 9.4419 3.5261 -0.8259 C.2 1 noname 0.0489 24 C18 2.3272 4.4631 -1.9984 C.2 1 noname 0.0454 25 C19 -0.0139 3.8875 -2.0548 C.2 1 noname 0.0454 26 O2 10.3796 2.7018 -0.8877 O.2 1 noname -0.2905 27 C20 9.7065 4.9486 -1.0209 C.3 1 noname 0.0677 28 N6 2.2003 4.9491 -3.2700 N.2 1 noname -0.1854 29 N7 -0.1045 4.3919 -3.3196 N.2 1 noname -0.1854 30 N8 10.6517 5.4121 -0.0064 N.3 1 noname -0.3229 31 C21 0.9989 4.9258 -3.9351 C.2 1 noname 0.1257 32 O3 0.9046 5.4249 -5.1860 O.3 1 noname -0.2089 33 C22 0.5698 6.8034 -5.1216 C.3 1 noname 0.0456 34 H1 4.5697 2.0649 -0.2449 H 1 noname 0.0477 35 H2 5.4246 -1.3417 4.3540 H 1 noname 0.0404 36 H3 6.5634 -0.0632 4.8408 H 1 noname 0.0404 37 H4 4.9007 -0.0632 5.4761 H 1 noname 0.0404 38 H5 4.9983 4.1921 -0.0587 H 1 noname 0.0296 39 H6 6.1573 3.8637 1.3950 H 1 noname 0.0296 40 H7 6.3635 0.2057 -0.1699 H 1 noname 0.0296 41 H8 6.2078 1.4051 -1.6196 H 1 noname 0.0296 42 H9 2.7697 0.5387 5.1598 H 1 noname 0.0857 43 H10 6.7006 4.1733 -1.5294 H 1 noname 0.0436 44 H11 7.5056 4.9708 -0.0194 H 1 noname 0.0436 45 H12 8.1644 1.4501 0.6662 H 1 noname 0.0436 46 H13 8.4937 1.1400 -1.1668 H 1 noname 0.0436 47 H14 -0.4782 2.9205 2.9143 H 1 noname 0.0646 48 H15 -0.7250 3.9230 0.6473 H 1 noname 0.0646 49 H16 3.3128 4.5191 -1.5361 H 1 noname 0.0848 50 H17 -0.9280 3.4662 -1.6365 H 1 noname 0.0848 51 H18 10.2059 5.0461 -1.9848 H 1 noname 0.0522 52 H19 8.7672 5.4708 -0.8385 H 1 noname 0.0522 53 H20 11.3633 4.7869 0.3440 H 1 noname 0.1188 54 H21 10.5930 6.3576 0.3440 H 1 noname 0.1188 55 H22 0.4952 7.1108 -4.0785 H 1 noname 0.0536 56 H23 1.3435 7.3887 -5.6184 H 1 noname 0.0536 57 H24 -0.3862 6.9686 -5.6184 H 1 noname 0.0536 @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 27 52 1 57 30 53 1 58 30 54 1 59 33 55 1 60 33 56 1 61 33 57 1 @SUBSTRUCTURE 1 noname 1