@MOLECULE 50119610 44 48 1 SMALL USER_CHARGES @ATOM 1 N1 3.1886 -0.4282 -1.6746 N.2 1 noname -0.2177 2 C1 3.7928 -1.2133 -2.6163 C.2 1 noname 0.0978 3 C2 1.9340 -0.7430 -1.2171 C.2 1 noname 0.0895 4 N2 3.1047 -2.2946 -3.0830 N.2 1 noname -0.2317 5 N3 5.0224 -0.9297 -3.0668 N.3 1 noname -0.0770 6 N4 1.2659 -1.8188 -1.7350 N.2 1 noname -0.2389 7 C3 1.3069 0.0104 -0.1927 C.2 1 noname -0.0995 8 C4 1.8446 -2.6208 -2.6734 C.2 1 noname 0.0700 9 N5 0.0423 -0.0819 0.2825 N.3 1 noname -0.1021 10 C5 1.8691 1.0981 0.4856 C.2 1 noname 0.0711 11 C6 1.1450 -3.7809 -3.2177 C.3 1 noname 0.0698 12 C7 -0.1208 0.9063 1.2306 C.2 1 noname 0.0203 13 C8 -0.9772 -0.9734 -0.0425 C.2 1 noname -0.0775 14 N6 1.0168 1.5885 1.4089 N.2 1 noname -0.1927 15 N7 2.9736 1.7933 0.0952 N.3 1 noname 0.0139 16 C9 -1.3379 1.1237 1.9300 C.2 1 noname 0.0102 17 C10 -2.2077 -0.8610 0.6651 C.2 1 noname -0.0396 18 C11 2.8912 3.0711 -0.4065 C.2 1 noname -0.0237 19 C12 -2.3642 0.1853 1.6240 C.2 1 noname -0.0016 20 C13 4.0986 3.7328 -0.7150 C.2 1 noname -0.0282 21 C14 1.6180 3.7023 -0.6041 C.2 1 noname -0.0394 22 C15 3.9995 5.0670 -1.2084 C.2 1 noname 0.0056 23 C16 1.4882 5.0110 -1.0692 C.2 1 noname -0.0130 24 C17 2.6898 5.6691 -1.3568 C.2 1 noname 0.0091 25 C18 5.1315 5.8366 -1.5682 C.2 1 noname -0.0437 26 N8 2.5638 6.9402 -1.8172 N.2 1 noname -0.2534 27 C19 4.9562 7.1603 -2.0509 C.2 1 noname -0.0370 28 C20 3.6477 7.7038 -2.1696 C.2 1 noname -0.0210 29 H1 5.6825 -1.6751 -3.2366 H 1 noname 0.1273 30 H2 5.2893 0.0296 -3.2366 H 1 noname 0.1273 31 H3 0.7730 -4.3977 -2.3996 H 1 noname 0.0312 32 H4 0.3077 -3.4459 -3.8300 H 1 noname 0.0312 33 H5 1.8319 -4.3652 -3.8300 H 1 noname 0.0312 34 H6 -0.8192 -1.7251 -0.8158 H 1 noname 0.0796 35 H7 3.8771 1.3499 0.1800 H 1 noname 0.1358 36 H8 -1.4727 1.9398 2.6399 H 1 noname 0.0659 37 H9 -3.0177 -1.5652 0.4756 H 1 noname 0.0636 38 H10 -3.3154 0.2719 2.1491 H 1 noname 0.0624 39 H11 5.0602 3.2379 -0.5790 H 1 noname 0.0646 40 H12 0.6987 3.1577 -0.3890 H 1 noname 0.0640 41 H13 0.5158 5.4860 -1.1988 H 1 noname 0.0646 42 H14 6.1313 5.4128 -1.4743 H 1 noname 0.0630 43 H15 5.8242 7.7578 -2.3297 H 1 noname 0.0638 44 H16 3.4738 8.7161 -2.5343 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 6 8 1 9 7 9 1 10 7 10 2 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 1 15 10 15 1 16 12 16 1 17 12 14 2 18 13 17 2 19 15 18 1 20 16 19 2 21 17 19 1 22 18 20 2 23 18 21 1 24 20 22 1 25 21 23 2 26 22 24 1 27 22 25 2 28 23 24 1 29 24 26 2 30 25 27 1 31 26 28 1 32 27 28 2 33 5 29 1 34 5 30 1 35 11 31 1 36 11 32 1 37 11 33 1 38 13 34 1 39 15 35 1 40 16 36 1 41 17 37 1 42 19 38 1 43 20 39 1 44 21 40 1 45 23 41 1 46 25 42 1 47 27 43 1 48 28 44 1 @SUBSTRUCTURE 1 noname 1