@MOLECULE 50355495 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 2.0954 1.7277 0.2452 S.3 1 noname -0.2043 2 C1 0.4805 2.3634 0.4990 C.2 1 noname 0.0973 3 C2 1.6619 0.0342 -0.0359 C.2 1 noname 0.0239 4 N1 -0.2546 1.2314 0.5064 N.2 1 noname -0.2130 5 N2 -0.0351 3.6376 0.4063 N.3 1 noname 0.0236 6 C3 0.2572 0.0127 0.1701 C.2 1 noname 0.0467 7 C4 -1.2583 3.9796 -0.1555 C.2 1 noname -0.0289 8 C5 -0.6548 -1.1027 0.0116 C.2 1 noname 0.0050 9 C6 -1.8232 5.2939 -0.0169 C.2 1 noname -0.0538 10 C7 -2.0021 3.0273 -0.9066 C.2 1 noname -0.0331 11 C8 -2.0821 -0.9318 0.0398 C.2 1 noname 0.0237 12 C9 -0.1902 -2.4525 -0.1837 C.2 1 noname -0.0142 13 C10 -3.0887 5.6619 -0.5835 C.2 1 noname -0.0598 14 C11 -1.0761 6.2989 0.7338 C.3 1 noname 0.0014 15 C12 -3.2795 3.3222 -1.4152 C.2 1 noname -0.0320 16 N3 -2.9051 -2.0314 -0.0770 N.2 1 noname -0.2463 17 C13 -1.0401 -3.5836 -0.3036 C.2 1 noname -0.0184 18 C14 -3.8098 4.6455 -1.2859 C.2 1 noname -0.0576 19 N4 -3.8648 2.2227 -1.8981 N.3 1 noname -0.1407 20 C15 -2.4343 -3.3167 -0.2309 C.2 1 noname 0.0054 21 C16 -5.2544 2.0249 -1.9012 C.2 1 noname 0.0844 22 O1 -6.0233 2.8087 -1.3037 O.2 1 noname -0.2776 23 C17 -5.7585 0.8859 -2.6182 C.2 1 noname -0.0095 24 C18 -7.1819 0.9048 -2.6116 C.2 1 noname -0.0098 25 C19 -4.9525 -0.0657 -3.3230 C.2 1 noname -0.0098 26 C20 -7.8653 -0.1041 -3.3338 C.2 1 noname -0.0365 27 C21 -5.6325 -1.0469 -4.0811 C.2 1 noname -0.0365 28 C22 -7.0653 -1.0611 -4.0223 C.2 1 noname -0.0260 29 C23 -7.7617 -2.2311 -4.5470 C.3 1 noname 0.0235 30 N5 -7.8538 -3.3052 -3.5066 N.3 1 noname -0.2965 31 C24 -8.8412 -4.3290 -3.9624 C.3 1 noname 0.0114 32 C25 -6.5409 -3.7811 -2.9299 C.3 1 noname 0.0114 33 C26 -8.4480 -5.8268 -3.7093 C.3 1 noname 0.0108 34 C27 -5.9764 -5.0186 -3.6830 C.3 1 noname 0.0108 35 N6 -6.9729 -6.1440 -3.7120 N.3 1 noname -0.3037 36 C28 -6.6683 -7.0360 -4.8296 C.3 1 noname -0.0132 37 H1 2.1929 -0.8798 -0.3023 H 1 noname 0.0763 38 H2 0.5316 4.3844 0.7821 H 1 noname 0.1365 39 H3 -1.5800 2.0409 -1.0986 H 1 noname 0.0656 40 H4 -2.5478 0.0473 0.1516 H 1 noname 0.0846 41 H5 0.8833 -2.6311 -0.2454 H 1 noname 0.0630 42 H6 -3.4859 6.6721 -0.4845 H 1 noname 0.0626 43 H7 -1.2054 6.1250 1.8020 H 1 noname 0.0280 44 H8 -0.0183 6.2300 0.4799 H 1 noname 0.0280 45 H9 -1.4468 7.2920 0.4799 H 1 noname 0.0280 46 H10 -0.6479 -4.5911 -0.4424 H 1 noname 0.0638 47 H11 -4.7770 4.8827 -1.7290 H 1 noname 0.0639 48 H12 -3.2400 1.5221 -2.2709 H 1 noname 0.1374 49 H13 -3.1652 -4.1228 -0.2951 H 1 noname 0.0839 50 H14 -7.7338 1.6715 -2.0678 H 1 noname 0.0630 51 H15 -3.8634 -0.0439 -3.2838 H 1 noname 0.0630 52 H16 -8.9544 -0.1422 -3.3587 H 1 noname 0.0626 53 H17 -5.0753 -1.7626 -4.6857 H 1 noname 0.0626 54 H18 -8.7801 -1.9054 -4.7588 H 1 noname 0.0481 55 H19 -7.1354 -2.6191 -5.3503 H 1 noname 0.0481 56 H20 -9.7272 -4.1381 -3.3569 H 1 noname 0.0444 57 H21 -8.8826 -4.2015 -5.0442 H 1 noname 0.0444 58 H22 -5.8358 -2.9664 -3.0943 H 1 noname 0.0444 59 H23 -6.7679 -4.1090 -1.9154 H 1 noname 0.0444 60 H24 -8.7740 -6.0569 -2.6949 H 1 noname 0.0443 61 H25 -8.8491 -6.3904 -4.5517 H 1 noname 0.0443 62 H26 -5.8350 -4.7214 -4.7221 H 1 noname 0.0443 63 H27 -5.1311 -5.3866 -3.1015 H 1 noname 0.0443 64 H28 -6.7575 -8.0719 -4.5025 H 1 noname 0.0394 65 H29 -7.3689 -6.8505 -5.6438 H 1 noname 0.0394 66 H30 -5.6515 -6.8505 -5.1758 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 2 12 8 12 1 13 9 13 1 14 9 14 1 15 10 15 2 16 11 16 1 17 12 17 2 18 13 18 2 19 15 19 1 20 15 18 1 21 16 20 2 22 17 20 1 23 19 21 1 24 21 22 2 25 21 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 30 32 1 36 31 33 1 37 32 34 1 38 33 35 1 39 34 35 1 40 35 36 1 41 3 37 1 42 5 38 1 43 10 39 1 44 11 40 1 45 12 41 1 46 13 42 1 47 14 43 1 48 14 44 1 49 14 45 1 50 17 46 1 51 18 47 1 52 19 48 1 53 20 49 1 54 24 50 1 55 25 51 1 56 26 52 1 57 27 53 1 58 29 54 1 59 29 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 36 64 1 69 36 65 1 70 36 66 1 @SUBSTRUCTURE 1 noname 1