@MOLECULE 50400335 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 8.4590 0.8338 3.8336 O.2 1 noname -0.2747 2 C1 7.4932 1.1988 3.1290 C.2 1 noname 0.0382 3 N1 6.6892 2.1836 3.5527 N.3 1 noname -0.1344 4 N2 7.2618 0.6054 1.9501 N.3 1 noname -0.0587 5 C2 5.6538 2.5749 2.7974 C.2 1 noname -0.0044 6 C3 7.6210 -0.7444 1.7577 C.3 1 noname 0.0011 7 C4 5.7659 2.4553 1.3745 C.2 1 noname -0.0225 8 C5 4.4931 3.0906 3.4514 C.2 1 noname -0.0225 9 C6 7.2512 -1.1730 0.3363 C.3 1 noname -0.0521 10 C7 4.6599 2.8698 0.5722 C.2 1 noname -0.0130 11 C8 3.3986 3.4990 2.6421 C.2 1 noname -0.0130 12 C9 3.4701 3.3905 1.2067 C.2 1 noname -0.0187 13 C10 2.3658 3.8664 0.4459 C.2 1 noname 0.0611 14 N3 1.2913 4.4190 1.0598 N.2 1 noname -0.2328 15 N4 2.3601 3.8758 -0.9106 N.2 1 noname -0.2497 16 C11 0.2526 4.9907 0.4062 C.2 1 noname 0.0396 17 C12 1.4046 4.5029 -1.6356 C.2 1 noname 0.0198 18 N5 -0.7108 5.4916 1.2197 N.3 1 noname -0.0908 19 C13 0.2724 5.0857 -1.0066 C.2 1 noname -0.0009 20 C14 1.6616 4.6042 -3.0607 C.3 1 noname 0.0475 21 C15 -1.9355 4.7590 1.5781 C.3 1 noname 0.0365 22 C16 -0.3654 6.7843 1.7781 C.3 1 noname 0.0284 23 C17 -0.8232 5.7788 -1.7564 C.3 1 noname 0.0350 24 N6 0.7531 5.4618 -3.7839 N.3 1 noname -0.0839 25 C18 -2.2789 5.0011 3.0714 C.3 1 noname 0.0625 26 C19 -2.0387 3.2259 1.3489 C.3 1 noname -0.0469 27 C20 -0.4484 6.6690 3.3287 C.3 1 noname 0.0599 28 C21 -0.4248 6.0892 -3.2265 C.3 1 noname 0.0092 29 C22 1.0298 5.6906 -5.1081 C.2 1 noname 0.0616 30 O2 -1.1310 5.4767 3.8305 O.3 1 noname -0.3783 31 N7 1.2883 6.9559 -5.6140 N.2 1 noname -0.1963 32 C23 1.0404 4.6132 -6.0475 C.2 1 noname -0.0117 33 N8 1.5160 7.2072 -6.8999 N.2 1 noname -0.1880 34 C24 1.2676 4.8900 -7.4227 C.2 1 noname -0.0089 35 C25 1.4863 6.2228 -7.8553 C.2 1 noname 0.0007 36 H1 6.8636 2.6308 4.4413 H 1 noname 0.1384 37 H2 6.8284 1.1605 1.2261 H 1 noname 0.1323 38 H3 8.7070 -0.7697 1.8485 H 1 noname 0.0430 39 H4 7.0025 -1.3097 2.4548 H 1 noname 0.0430 40 H5 6.6706 2.0586 0.9137 H 1 noname 0.0639 41 H6 4.4439 3.1703 4.5374 H 1 noname 0.0639 42 H7 7.2359 -2.2613 0.2773 H 1 noname 0.0243 43 H8 6.2658 -0.7815 0.0836 H 1 noname 0.0243 44 H9 7.9884 -0.7815 -0.3646 H 1 noname 0.0243 45 H10 4.7232 2.7896 -0.5130 H 1 noname 0.0630 46 H11 2.5041 3.8956 3.1224 H 1 noname 0.0630 47 H12 2.6405 5.0749 -3.1512 H 1 noname 0.0502 48 H13 1.4988 3.6037 -3.4616 H 1 noname 0.0502 49 H14 -2.5790 5.2207 0.8293 H 1 noname 0.0492 50 H15 0.6744 6.9611 1.5030 H 1 noname 0.0459 51 H16 -1.1421 7.4722 1.4437 H 1 noname 0.0459 52 H17 -1.6460 5.0649 -1.7957 H 1 noname 0.0331 53 H18 -0.9572 6.7378 -1.2558 H 1 noname 0.0331 54 H19 -3.0008 5.8168 3.1106 H 1 noname 0.0582 55 H20 -2.5254 4.0337 3.5090 H 1 noname 0.0582 56 H21 -2.0730 2.7160 2.3117 H 1 noname 0.0247 57 H22 -2.9457 3.0027 0.7871 H 1 noname 0.0247 58 H23 -1.1697 2.8833 0.7871 H 1 noname 0.0247 59 H24 0.5743 6.5657 3.6912 H 1 noname 0.0580 60 H25 -1.0674 7.4977 3.6725 H 1 noname 0.0580 61 H26 -1.2301 5.6992 -3.8490 H 1 noname 0.0438 62 H27 -0.1773 7.1503 -3.2573 H 1 noname 0.0438 63 H28 0.8763 3.5875 -5.7173 H 1 noname 0.0657 64 H29 1.2742 4.0768 -8.1485 H 1 noname 0.0640 65 H30 1.6290 6.4859 -8.9034 H 1 noname 0.0859 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 24 29 1 31 24 28 1 32 25 30 1 33 27 30 1 34 29 31 2 35 29 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 3 36 1 41 4 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 9 44 1 49 10 45 1 50 11 46 1 51 20 47 1 52 20 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 26 58 1 63 27 59 1 64 27 60 1 65 28 61 1 66 28 62 1 67 32 63 1 68 34 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1