@MOLECULE 72941460 48 50 1 SMALL USER_CHARGES @ATOM 1 N1 -1.8328 -3.3773 -1.8228 N.3 1 noname -0.2965 2 N2 -1.8726 -0.5591 -0.8703 N.3 1 noname -0.2965 3 C1 -1.7240 -2.2852 -2.8494 C.3 1 noname 0.0114 4 C2 -1.9166 -3.0708 -0.3605 C.3 1 noname 0.0114 5 C3 -1.3780 -0.8715 -2.2537 C.3 1 noname 0.0114 6 C4 -2.5693 -1.6776 -0.1383 C.3 1 noname 0.0114 7 C5 -0.7838 -4.3692 -2.0535 C.3 1 noname 0.0235 8 C6 -0.8304 0.1720 -0.0844 C.3 1 noname 0.0235 9 C7 -1.3968 0.7728 1.1439 C.2 1 noname -0.0507 10 C8 -0.9381 -4.9393 -3.3887 C.2 1 noname -0.0507 11 C9 -0.0505 -5.9107 -3.8365 C.2 1 noname -0.0582 12 C10 -1.9660 2.0767 1.0518 C.2 1 noname -0.0582 13 C11 -1.9727 -4.5105 -4.2121 C.2 1 noname -0.0618 14 C12 -1.4895 -0.0197 2.3429 C.2 1 noname -0.0618 15 C13 -2.7226 2.5878 2.1519 C.2 1 noname -0.0569 16 C14 -0.1974 -6.4534 -5.1077 C.2 1 noname -0.0569 17 C15 -2.1196 -5.0533 -5.4833 C.2 1 noname -0.0614 18 C16 -2.2567 0.4836 3.4401 C.2 1 noname -0.0614 19 C17 -1.2320 -6.0247 -5.9311 C.2 1 noname -0.0663 20 C18 -2.8751 1.7660 3.3232 C.2 1 noname -0.0663 21 C19 -3.3275 3.9151 2.0883 C.3 1 noname -0.0020 22 C20 0.7349 -7.4737 -5.5781 C.3 1 noname -0.0020 23 H1 -2.6541 -2.2237 -3.4144 H 1 noname 0.0444 24 H2 -0.9494 -2.5426 -3.5717 H 1 noname 0.0444 25 H3 -2.5134 -3.8351 0.1373 H 1 noname 0.0444 26 H4 -0.8987 -3.0563 0.0290 H 1 noname 0.0444 27 H5 -1.7114 -0.0955 -2.9427 H 1 noname 0.0444 28 H6 -0.2956 -0.7542 -2.2017 H 1 noname 0.0444 29 H7 -3.6156 -1.7140 -0.4416 H 1 noname 0.0444 30 H8 -2.5677 -1.4702 0.9318 H 1 noname 0.0444 31 H9 -0.8627 -5.1613 -1.3089 H 1 noname 0.0481 32 H10 0.1924 -3.8910 -1.9732 H 1 noname 0.0481 33 H11 -0.3918 0.9551 -0.7030 H 1 noname 0.0481 34 H12 -0.1011 -0.5867 0.1994 H 1 noname 0.0481 35 H13 0.7087 -6.2253 -3.2323 H 1 noname 0.0628 36 H14 -1.8349 2.6385 0.2106 H 1 noname 0.0628 37 H15 -2.6241 -3.7977 -3.8835 H 1 noname 0.0626 38 H16 -1.0176 -0.9216 2.4082 H 1 noname 0.0626 39 H17 -2.8788 -4.7387 -6.0875 H 1 noname 0.0622 40 H18 -2.3607 -0.0651 4.2936 H 1 noname 0.0622 41 H19 -1.3398 -6.4229 -6.8640 H 1 noname 0.0625 42 H20 -3.4442 2.1108 4.0962 H 1 noname 0.0625 43 H21 -4.0285 3.9554 1.2546 H 1 noname 0.0279 44 H22 -3.8577 4.1178 3.0189 H 1 noname 0.0279 45 H23 -2.5479 4.6632 1.9440 H 1 noname 0.0279 46 H24 0.6915 -8.3385 -4.9160 H 1 noname 0.0279 47 H25 0.4626 -7.7763 -6.5893 H 1 noname 0.0279 48 H26 1.7466 -7.0681 -5.5803 H 1 noname 0.0279 @BOND 1 1 3 1 2 1 4 1 3 1 7 1 4 2 5 1 5 2 6 1 6 2 8 1 7 3 5 1 8 3 23 1 9 3 24 1 10 4 6 1 11 4 25 1 12 4 26 1 13 5 27 1 14 5 28 1 15 6 29 1 16 6 30 1 17 7 10 1 18 7 31 1 19 7 32 1 20 8 9 1 21 8 33 1 22 8 34 1 23 9 12 1 24 9 14 2 25 10 11 1 26 10 13 2 27 11 16 2 28 11 35 1 29 12 15 2 30 12 36 1 31 13 17 1 32 13 37 1 33 14 18 1 34 14 38 1 35 15 20 1 36 15 21 1 37 16 19 1 38 16 22 1 39 17 19 2 40 17 39 1 41 18 20 2 42 18 40 1 43 19 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @SUBSTRUCTURE 1 noname 1