@MOLECULE DB01605 63 65 1 SMALL USER_CHARGES @ATOM 1 S1 2.5096 -1.0697 0.8932 S.3 1 noname -0.1310 2 C1 1.1156 -2.2372 1.1636 C.3 1 noname 0.0376 3 C2 1.5787 0.4474 0.4386 C.3 1 noname 0.0954 4 C3 -0.0675 -1.2365 1.1871 C.3 1 noname 0.1184 5 C4 1.2577 -2.8913 2.5394 C.3 1 noname -0.0486 6 C5 0.9491 -3.2290 0.0106 C.3 1 noname -0.0486 7 N1 0.1586 0.0523 0.4409 N.3 1 noname -0.0405 8 C6 1.3514 1.5717 1.4613 C.3 1 noname 0.1497 9 C7 -1.3352 -1.9409 0.6858 C.2 1 noname 0.1580 10 C8 -0.1248 1.1480 1.4008 C.2 1 noname 0.0641 11 N2 2.0374 1.4279 2.6483 N.2 1 noname -0.2643 12 O1 -2.3358 -2.0310 1.4296 O.2 1 noname -0.2449 13 O2 -1.3700 -2.4632 -0.5586 O.3 1 noname -0.1813 14 O3 -1.1666 1.5666 1.9505 O.2 1 noname -0.2839 15 C9 3.0255 2.2351 2.5852 C.2 1 noname -0.0738 16 C10 -2.5431 -3.1150 -1.0225 C.3 1 noname 0.1646 17 N3 4.0207 2.5366 3.3696 N.3 1 noname -0.1272 18 O4 -2.2376 -4.4623 -1.3511 O.3 1 noname -0.1852 19 C11 4.5184 3.8267 2.9432 C.3 1 noname 0.0039 20 C12 4.5204 1.6735 4.4444 C.3 1 noname 0.0039 21 C13 -3.2058 -5.2797 -1.8168 C.2 1 noname 0.1508 22 C14 4.6212 4.8586 4.0712 C.3 1 noname -0.0400 23 C15 5.8549 2.0694 5.1570 C.3 1 noname -0.0400 24 O5 -2.9368 -6.4656 -2.1061 O.2 1 noname -0.2500 25 C16 -4.5671 -4.7786 -1.9825 C.3 1 noname 0.0480 26 C17 5.8843 4.6399 4.9142 C.3 1 noname -0.0520 27 C18 5.7683 3.4446 5.8877 C.3 1 noname -0.0520 28 C19 -5.5215 -5.5973 -1.1109 C.3 1 noname -0.0508 29 C20 -4.9817 -4.9042 -3.4498 C.3 1 noname -0.0508 30 C21 -4.6245 -3.3091 -1.5603 C.3 1 noname -0.0508 31 H1 2.0072 0.9185 -0.4461 H 1 noname 0.0617 32 H2 -0.1821 -0.8991 2.2172 H 1 noname 0.0595 33 H3 1.2463 -3.9756 2.4291 H 1 noname 0.0245 34 H4 2.1993 -2.5821 2.9932 H 1 noname 0.0245 35 H5 0.4287 -2.5821 3.1761 H 1 noname 0.0245 36 H6 1.0047 -4.2470 0.3961 H 1 noname 0.0245 37 H7 -0.0189 -3.0733 -0.4657 H 1 noname 0.0245 38 H8 1.7428 -3.0733 -0.7201 H 1 noname 0.0245 39 H9 1.6948 2.6042 1.3978 H 1 noname 0.0675 40 H10 3.0176 2.7936 1.6492 H 1 noname 0.0969 41 H11 -3.2386 -3.1457 -0.1837 H 1 noname 0.0894 42 H12 -2.8307 -2.6220 -1.9511 H 1 noname 0.0894 43 H13 5.5341 3.6313 2.5992 H 1 noname 0.0435 44 H14 3.7677 4.1954 2.2442 H 1 noname 0.0435 45 H15 3.7405 1.7365 5.2032 H 1 noname 0.0435 46 H16 4.7146 0.7271 3.9397 H 1 noname 0.0435 47 H17 4.7370 5.8295 3.5895 H 1 noname 0.0280 48 H18 3.7742 4.6758 4.7325 H 1 noname 0.0280 49 H19 6.0134 1.3245 5.9369 H 1 noname 0.0280 50 H20 6.5939 2.1958 4.3658 H 1 noname 0.0280 51 H21 6.6720 4.3790 4.2074 H 1 noname 0.0267 52 H22 5.9835 5.5288 5.5372 H 1 noname 0.0267 53 H23 4.7669 3.5016 6.3144 H 1 noname 0.0267 54 H24 6.6416 3.5013 6.5374 H 1 noname 0.0267 55 H25 -5.3038 -5.4106 -0.0593 H 1 noname 0.0241 56 H26 -6.5498 -5.3068 -1.3262 H 1 noname 0.0241 57 H27 -5.3909 -6.6578 -1.3262 H 1 noname 0.0241 58 H28 -5.0572 -5.9583 -3.7171 H 1 noname 0.0241 59 H29 -5.9481 -4.4220 -3.5969 H 1 noname 0.0241 60 H30 -4.2352 -4.4220 -4.0809 H 1 noname 0.0241 61 H31 -4.6271 -3.2435 -0.4723 H 1 noname 0.0241 62 H32 -3.7544 -2.7837 -1.9539 H 1 noname 0.0241 63 H33 -5.5330 -2.8532 -1.9539 H 1 noname 0.0241 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 7 1 10 7 10 1 11 8 11 1 12 8 10 1 13 9 12 2 14 9 13 1 15 10 14 2 16 11 15 2 17 13 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 23 27 1 29 25 28 1 30 25 29 1 31 25 30 1 32 26 27 1 33 3 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 5 35 1 38 6 36 1 39 6 37 1 40 6 38 1 41 8 39 1 42 15 40 1 43 16 41 1 44 16 42 1 45 19 43 1 46 19 44 1 47 20 45 1 48 20 46 1 49 22 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 26 51 1 54 26 52 1 55 27 53 1 56 27 54 1 57 28 55 1 58 28 56 1 59 28 57 1 60 29 58 1 61 29 59 1 62 29 60 1 63 30 61 1 64 30 62 1 65 30 63 1 @SUBSTRUCTURE 1 noname 1