@MOLECULE 199986-75-9 57 59 1 SMALL USER_CHARGES @ATOM 1 C1 10.6648 6.5560 -2.1878 C.3 1 noname -0.0463 2 C2 10.4339 5.1445 -2.7821 C.3 1 noname -0.0260 3 C3 11.6316 4.1902 -2.5191 C.3 1 noname -0.0463 4 N1 9.1839 4.5847 -2.3253 N.3 1 noname 0.0459 5 C4 8.9019 4.0523 -1.1106 C.2 1 noname -0.0324 6 N2 7.6530 3.5463 -1.0611 N.2 1 noname -0.2268 7 C5 7.1188 3.7924 -2.2648 C.2 1 noname -0.0197 8 C6 8.0509 4.4693 -3.0397 C.2 1 noname 0.1223 9 N3 7.7413 4.8872 -4.2921 N.2 1 noname -0.2556 10 C7 6.5086 4.6570 -4.8360 C.2 1 noname 0.0819 11 N4 5.6229 3.9409 -4.0790 N.2 1 noname -0.2675 12 C8 5.8692 3.4744 -2.8199 C.2 1 noname 0.0693 13 N5 4.9562 2.7160 -2.1490 N.3 1 noname -0.0894 14 C9 3.8353 2.1097 -2.8001 C.3 1 noname 0.0266 15 C10 2.8795 1.4320 -1.8860 C.2 1 noname -0.0599 16 C11 1.5164 1.8126 -1.8609 C.2 1 noname -0.0435 17 C12 0.5821 1.0998 -1.0890 C.2 1 noname -0.0285 18 C13 0.9952 -0.0022 -0.3170 C.2 1 noname 0.0000 19 C14 2.3565 -0.3649 -0.2976 C.2 1 noname -0.0285 20 C15 3.2910 0.3481 -1.0748 C.2 1 noname -0.0435 21 O1 0.0810 -0.6974 0.4258 O.3 1 noname -0.2774 22 C16 -0.5707 -1.7415 -0.3214 C.3 1 noname 0.0423 23 N6 6.1584 5.1248 -6.1001 N.3 1 noname -0.0569 24 C17 7.2154 5.5190 -7.0231 C.3 1 noname 0.0293 25 C18 7.9077 4.3035 -7.6811 C.3 1 noname 0.0564 26 O2 8.9731 4.7308 -8.5284 O.3 1 noname -0.3949 27 C19 4.7384 5.1787 -6.4491 C.3 1 noname 0.0293 28 C20 4.2898 5.6784 -7.8492 C.3 1 noname 0.0564 29 O3 2.8686 5.6525 -7.9519 O.3 1 noname -0.3949 30 H1 10.6553 6.4980 -1.0994 H 1 noname 0.0249 31 H2 11.6291 6.9380 -2.5229 H 1 noname 0.0249 32 H3 9.8724 7.2253 -2.5229 H 1 noname 0.0249 33 H4 10.2876 5.2286 -3.8589 H 1 noname 0.0504 34 H5 11.7757 4.0754 -1.4448 H 1 noname 0.0249 35 H6 11.4251 3.2168 -2.9640 H 1 noname 0.0249 36 H7 12.5343 4.6089 -2.9640 H 1 noname 0.0249 37 H8 9.5979 4.0333 -0.2720 H 1 noname 0.1016 38 H9 5.1120 2.6019 -1.1577 H 1 noname 0.1300 39 H10 3.2920 2.9387 -3.2536 H 1 noname 0.0482 40 H11 4.2644 1.3300 -3.4295 H 1 noname 0.0482 41 H12 1.1805 2.6690 -2.4457 H 1 noname 0.0626 42 H13 -0.4650 1.4022 -1.0892 H 1 noname 0.0650 43 H14 2.6877 -1.1994 0.3205 H 1 noname 0.0650 44 H15 4.3415 0.0586 -1.0483 H 1 noname 0.0626 45 H16 -1.0175 -2.4574 0.3685 H 1 noname 0.0535 46 H17 -1.3489 -1.3075 -0.9492 H 1 noname 0.0535 47 H18 0.1611 -2.2500 -0.9492 H 1 noname 0.0535 48 H19 6.7082 6.0694 -7.8155 H 1 noname 0.0459 49 H20 7.9604 6.0182 -6.4035 H 1 noname 0.0459 50 H21 8.3871 3.7231 -6.8929 H 1 noname 0.0577 51 H22 7.1883 3.8277 -8.3475 H 1 noname 0.0577 52 H23 9.7109 5.0267 -7.9903 H 1 noname 0.2100 53 H24 4.4329 4.1337 -6.3973 H 1 noname 0.0459 54 H25 4.3375 5.8996 -5.7365 H 1 noname 0.0459 55 H26 4.5610 6.7306 -7.9357 H 1 noname 0.0577 56 H27 4.6407 4.9623 -8.5923 H 1 noname 0.0577 57 H28 2.4842 5.6455 -7.0722 H 1 noname 0.2100 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 4 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 12 2 13 7 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 2 20 18 19 1 21 19 20 2 22 15 20 1 23 18 21 1 24 21 22 1 25 10 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 23 27 1 30 27 28 1 31 28 29 1 32 1 30 1 33 1 31 1 34 1 32 1 35 2 33 1 36 3 34 1 37 3 35 1 38 3 36 1 39 5 37 1 40 13 38 1 41 14 39 1 42 14 40 1 43 16 41 1 44 17 42 1 45 19 43 1 46 20 44 1 47 22 45 1 48 22 46 1 49 22 47 1 50 24 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 26 52 1 55 27 53 1 56 27 54 1 57 28 55 1 58 28 56 1 59 29 57 1 @SUBSTRUCTURE 1 noname 1