@MOLECULE 50396298 50 55 1 SMALL USER_CHARGES @ATOM 1 N1 2.3802 2.1056 -1.9010 N.2 1 noname -0.2175 2 C1 3.6631 1.6398 -1.8574 C.2 1 noname 0.0978 3 C2 1.3276 1.2785 -1.5726 C.2 1 noname 0.0895 4 N2 3.8786 0.3494 -1.4719 N.2 1 noname -0.2315 5 N3 4.6901 2.4350 -2.1868 N.3 1 noname -0.0770 6 N4 1.5847 -0.0098 -1.1641 N.2 1 noname -0.2387 7 C3 -0.0165 1.7352 -1.6476 C.2 1 noname -0.0951 8 C4 2.8657 -0.4896 -1.1190 C.2 1 noname 0.0700 9 N5 -1.1612 1.0856 -1.3076 N.3 1 noname -0.0997 10 C5 -0.4818 2.9926 -2.0471 C.2 1 noname 0.0720 11 C6 3.1387 -1.8625 -0.7040 C.3 1 noname 0.0698 12 C7 -2.2188 1.9522 -1.4491 C.2 1 noname 0.0253 13 C8 -1.3665 -0.2159 -0.9451 C.2 1 noname -0.0572 14 N6 -1.8040 3.1050 -1.9305 N.2 1 noname -0.1916 15 N7 0.2175 4.1091 -2.3667 N.3 1 noname 0.0261 16 C9 -3.5797 1.6545 -1.2008 C.2 1 noname 0.0162 17 C10 -2.7256 -0.6739 -0.7996 C.2 1 noname -0.0163 18 C11 0.4683 5.0224 -1.3865 C.2 1 noname -0.0431 19 C12 -3.7859 0.2920 -0.8860 C.2 1 noname 0.0176 20 C13 -3.0244 -2.0716 -0.7305 C.2 1 noname 0.0129 21 N8 1.1048 6.1783 -1.6131 N.3 1 noname -0.0211 22 C14 0.2322 4.9295 -0.0050 C.2 1 noname -0.0076 23 C15 -4.2118 -2.7161 -0.3543 C.2 1 noname 0.0296 24 C16 -2.2039 -3.1122 -1.1871 C.2 1 noname -0.0652 25 N9 1.2957 6.7805 -0.4894 N.2 1 noname -0.3307 26 C17 0.8007 6.0715 0.5365 C.2 1 noname 0.0107 27 N10 -4.0806 -4.0193 -0.6380 N.2 1 noname -0.2932 28 N11 -2.9234 -4.2425 -1.1819 N.3 1 noname -0.0204 29 C18 -2.4746 -5.5131 -1.6881 C.3 1 noname -0.0233 30 C19 -3.3997 -6.1107 -2.7658 C.3 1 noname -0.0307 31 C20 -2.0349 -5.5640 -3.1705 C.3 1 noname -0.0307 32 H1 5.6127 2.0430 -2.3109 H 1 noname 0.1273 33 H2 4.5417 3.4262 -2.3109 H 1 noname 0.1273 34 H3 3.1496 -1.9177 0.3846 H 1 noname 0.0312 35 H4 2.3622 -2.5210 -1.0933 H 1 noname 0.0312 36 H5 4.1080 -2.1739 -1.0933 H 1 noname 0.0312 37 H6 -0.4964 -0.8518 -0.7816 H 1 noname 0.0802 38 H7 0.5434 4.2569 -3.3112 H 1 noname 0.1371 39 H8 -4.3802 2.3928 -1.2469 H 1 noname 0.0659 40 H9 -4.8110 -0.0290 -0.7011 H 1 noname 0.0630 41 H10 1.3998 6.5447 -2.5068 H 1 noname 0.1765 42 H11 -0.2848 4.1361 0.5347 H 1 noname 0.0670 43 H12 -5.1018 -2.2715 0.0910 H 1 noname 0.0863 44 H13 -1.1614 -3.0514 -1.4997 H 1 noname 0.0816 45 H14 0.8499 6.3614 1.5861 H 1 noname 0.0857 46 H15 -2.0395 -5.8027 -0.7316 H 1 noname 0.0526 47 H16 -3.4880 -7.1971 -2.7615 H 1 noname 0.0287 48 H17 -4.2543 -5.4956 -3.0473 H 1 noname 0.0287 49 H18 -2.0481 -4.6116 -3.7004 H 1 noname 0.0287 50 H19 -1.2817 -6.3131 -3.4146 H 1 noname 0.0287 @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 20 1 22 17 19 1 23 18 21 1 24 18 22 2 25 20 23 1 26 20 24 2 27 21 25 1 28 22 26 1 29 23 27 2 30 24 28 1 31 25 26 2 32 27 28 1 33 28 29 1 34 29 30 1 35 29 31 1 36 30 31 1 37 5 32 1 38 5 33 1 39 11 34 1 40 11 35 1 41 11 36 1 42 13 37 1 43 15 38 1 44 16 39 1 45 19 40 1 46 21 41 1 47 22 42 1 48 23 43 1 49 24 44 1 50 26 45 1 51 29 46 1 52 30 47 1 53 30 48 1 54 31 49 1 55 31 50 1 @SUBSTRUCTURE 1 noname 1