@MOLECULE DB07042 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 4.9323 -1.8392 -0.6579 O.2 1 noname -0.2946 2 C1 4.7214 -0.6636 -1.0268 C.2 1 noname 0.0188 3 N1 5.7443 0.1115 -1.4119 N.3 1 noname -0.0857 4 C2 3.4257 -0.1604 -1.0375 C.2 1 noname 0.0181 5 C3 3.1687 1.1716 -1.4533 C.2 1 noname 0.0743 6 C4 2.3345 -0.9652 -0.6341 C.2 1 noname 0.0245 7 N2 1.8813 1.6496 -1.4715 N.2 1 noname -0.2132 8 N3 4.1825 1.9635 -1.8284 N.3 1 noname -0.1070 9 C5 1.0078 -0.4385 -0.6424 C.2 1 noname -0.0054 10 C6 0.7952 0.9010 -1.0922 C.2 1 noname 0.0565 11 C7 -0.1702 -1.1308 -0.2728 C.2 1 noname 0.0536 12 N4 -0.4615 1.4258 -1.1592 N.2 1 noname -0.2232 13 N5 -1.4076 -0.5377 -0.3673 N.2 1 noname -0.2336 14 N6 -0.0808 -2.4226 0.0899 N.3 1 noname -0.1007 15 C8 -1.5789 0.7333 -0.8072 C.2 1 noname 0.0704 16 C9 -0.6963 -3.3197 -0.7952 C.3 1 noname 0.0070 17 C10 -2.9064 1.3339 -0.8994 C.3 1 noname 0.0855 18 C11 -0.5283 -4.8034 -0.4676 C.3 1 noname 0.0527 19 C12 -3.4957 1.0586 -2.2842 C.3 1 noname -0.0530 20 C13 -3.8158 0.7278 0.1715 C.3 1 noname -0.0530 21 C14 -2.7990 2.8445 -0.6819 C.3 1 noname -0.0530 22 C15 -1.6326 -5.6271 -1.0346 C.2 1 noname 0.0085 23 N7 -1.5780 -6.9573 -0.9248 N.2 1 noname -0.2391 24 C16 -2.8446 -5.2999 -1.6685 C.2 1 noname -0.0973 25 C17 -2.6993 -7.4537 -1.4677 C.2 1 noname -0.0534 26 N8 -3.4759 -6.4547 -1.9239 N.3 1 noname -0.0655 27 H1 6.6581 -0.2936 -1.5571 H 1 noname 0.1274 28 H2 5.6016 1.1007 -1.5571 H 1 noname 0.1274 29 H3 2.5161 -1.9920 -0.3166 H 1 noname 0.0640 30 H4 5.1030 1.5727 -1.9697 H 1 noname 0.1258 31 H5 4.0262 2.9513 -1.9697 H 1 noname 0.1258 32 H6 0.3982 -2.6907 0.9378 H 1 noname 0.1296 33 H7 -1.7572 -3.0887 -0.6984 H 1 noname 0.0436 34 H8 -0.1836 -3.1405 -1.7402 H 1 noname 0.0436 35 H9 0.3786 -5.1354 -0.9729 H 1 noname 0.0345 36 H10 -0.6144 -4.8972 0.6150 H 1 noname 0.0345 37 H11 -3.5632 -0.0177 -2.4430 H 1 noname 0.0240 38 H12 -4.4907 1.4987 -2.3497 H 1 noname 0.0240 39 H13 -2.8529 1.4987 -3.0466 H 1 noname 0.0240 40 H14 -3.4333 0.9828 1.1598 H 1 noname 0.0240 41 H15 -4.8246 1.1250 0.0587 H 1 noname 0.0240 42 H16 -3.8374 -0.3561 0.0587 H 1 noname 0.0240 43 H17 -2.7839 3.0575 0.3870 H 1 noname 0.0240 44 H18 -1.8806 3.2130 -1.1388 H 1 noname 0.0240 45 H19 -3.6561 3.3392 -1.1388 H 1 noname 0.0240 46 H20 -3.2314 -4.3126 -1.9207 H 1 noname 0.0808 47 H21 -2.9437 -8.5142 -1.5291 H 1 noname 0.1013 48 H22 -4.3730 -6.5539 -2.3772 H 1 noname 0.1531 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 9 11 2 11 9 10 1 12 10 12 2 13 11 13 1 14 11 14 1 15 12 15 1 16 13 15 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 17 21 1 23 18 22 1 24 22 23 1 25 22 24 2 26 23 25 2 27 24 26 1 28 25 26 1 29 3 27 1 30 3 28 1 31 6 29 1 32 8 30 1 33 8 31 1 34 14 32 1 35 16 33 1 36 16 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 24 46 1 49 25 47 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1