@MOLECULE DB03181 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1946 1.1199 0.6129 O.2 1 noname -0.2545 2 C1 -1.6094 1.3442 -0.4687 C.2 1 noname 0.1099 3 N1 -1.2228 0.3403 -1.3241 N.3 1 noname -0.0830 4 N2 -1.3024 2.6136 -0.8956 N.3 1 noname 0.1037 5 N3 -0.6046 0.5919 -2.4651 N.2 1 noname -0.1662 6 C2 -1.4803 -0.9319 -0.9915 C.2 1 noname -0.0186 7 C3 -0.6639 2.8983 -2.0710 C.2 1 noname 0.0940 8 C4 -0.2764 1.8433 -2.9341 C.2 1 noname 0.1133 9 C5 -1.0984 -1.9634 -1.8413 C.2 1 noname -0.0231 10 C6 -2.1293 -1.2201 0.2034 C.2 1 noname -0.0231 11 O2 -0.4229 4.0846 -2.3827 O.2 1 noname -0.2787 12 C7 -1.3655 -3.2832 -1.4962 C.2 1 noname -0.0115 13 C8 -2.3965 -2.5398 0.5485 C.2 1 noname -0.0115 14 C9 -2.0145 -3.5714 -0.3013 C.2 1 noname -0.0015 15 C10 -0.9643 -4.3666 -2.3888 C.3 1 noname 0.0118 16 C11 -3.0782 -2.8425 1.8036 C.3 1 noname 0.0118 17 O3 -2.2740 -4.8531 0.0339 O.3 1 noname -0.2069 18 C12 -3.4843 -5.2079 -0.4474 C.2 1 noname -0.0105 19 C13 -3.9712 -6.4910 -0.2265 C.2 1 noname -0.0182 20 C14 -4.2436 -4.2902 -1.1639 C.2 1 noname -0.0231 21 C15 -5.2175 -6.8563 -0.7220 C.2 1 noname -0.0161 22 C16 -5.4899 -4.6556 -1.6595 C.2 1 noname -0.0222 23 C17 -5.9768 -5.9386 -1.4385 C.2 1 noname -0.0135 24 C18 -5.7289 -8.2040 -0.4900 C.3 1 noname 0.0228 25 O4 -7.1871 -6.2934 -1.9198 O.3 1 noname -0.2876 26 C19 -6.5252 -8.2294 0.8162 C.3 1 noname -0.0586 27 C20 -4.5580 -9.1840 -0.3926 C.3 1 noname -0.0586 28 H1 -1.5639 3.3902 -0.3052 H 1 noname 0.1419 29 H2 0.2351 1.9837 -3.8863 H 1 noname 0.0907 30 H3 -0.5894 -1.7375 -2.7783 H 1 noname 0.0643 31 H4 -2.4288 -0.4112 0.8698 H 1 noname 0.0643 32 H5 -0.6463 -5.2255 -1.7977 H 1 noname 0.0280 33 H6 -1.8082 -4.6507 -3.0175 H 1 noname 0.0280 34 H7 -0.1390 -4.0327 -3.0175 H 1 noname 0.0280 35 H8 -3.1462 -3.9232 1.9287 H 1 noname 0.0280 36 H9 -2.5167 -2.4152 2.6343 H 1 noname 0.0280 37 H10 -4.0808 -2.4152 1.7847 H 1 noname 0.0280 38 H11 -3.3758 -7.2106 0.3354 H 1 noname 0.0654 39 H12 -3.8618 -3.2841 -1.3372 H 1 noname 0.0651 40 H13 -6.0853 -3.9359 -2.2213 H 1 noname 0.0651 41 H14 -6.3692 -8.4513 -1.3367 H 1 noname 0.0347 42 H15 -7.7837 -6.4683 -1.1883 H 1 noname 0.2182 43 H16 -6.7055 -9.2629 1.1118 H 1 noname 0.0236 44 H17 -5.9589 -7.7216 1.5969 H 1 noname 0.0236 45 H18 -7.4787 -7.7216 0.6703 H 1 noname 0.0236 46 H19 -4.3302 -9.3748 0.6562 H 1 noname 0.0236 47 H20 -4.8261 -10.1202 -0.8822 H 1 noname 0.0236 48 H21 -3.6836 -8.7553 -0.8822 H 1 noname 0.0236 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 6 10 1 10 7 11 2 11 7 8 1 12 9 12 1 13 10 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 14 1 18 14 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 23 1 27 23 25 1 28 24 26 1 29 24 27 1 30 4 28 1 31 8 29 1 32 9 30 1 33 10 31 1 34 15 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 16 37 1 40 19 38 1 41 20 39 1 42 22 40 1 43 24 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 @SUBSTRUCTURE 1 noname 1