@MOLECULE DB01151 42 44 1 SMALL USER_CHARGES @ATOM 1 N1 -1.4486 -0.7680 0.9054 N.3 1 noname -0.0205 2 C1 -0.1897 -0.2744 0.8497 C.2 1 noname -0.0348 3 C2 -2.2804 -1.1324 -0.1036 C.2 1 noname -0.0348 4 C3 -1.5386 -1.7088 1.9517 C.3 1 noname 0.0093 5 C4 0.8215 -0.5583 -0.1349 C.2 1 noname -0.0555 6 C5 0.0229 0.7252 1.8508 C.2 1 noname -0.0607 7 C6 -1.8637 -1.7225 -1.3499 C.2 1 noname -0.0555 8 C7 -3.6590 -0.8511 0.1630 C.2 1 noname -0.0607 9 C8 -0.5536 -2.8514 1.6964 C.3 1 noname -0.0270 10 C9 2.0520 0.1631 -0.1279 C.2 1 noname -0.0660 11 C10 0.7532 -1.4937 -1.2762 C.3 1 noname 0.0119 12 C11 1.2410 1.4570 1.8214 C.2 1 noname -0.0704 13 C12 -2.7975 -1.9191 -2.4187 C.2 1 noname -0.0660 14 C13 -0.5225 -2.3104 -1.5555 C.3 1 noname 0.0119 15 C14 -4.6080 -1.1235 -0.8626 C.2 1 noname -0.0704 16 C15 -0.6513 -3.8723 2.8318 C.3 1 noname -0.0039 17 C16 2.2396 1.1778 0.8460 C.2 1 noname -0.0858 18 C17 -4.1679 -1.6184 -2.1380 C.2 1 noname -0.0858 19 N2 0.2900 -4.9641 2.5878 N.3 1 noname -0.3196 20 C18 0.1966 -5.9396 3.6728 C.3 1 noname -0.0164 21 H1 -1.2169 -1.1765 2.8468 H 1 noname 0.0439 22 H2 -2.5495 -2.1119 1.8911 H 1 noname 0.0439 23 H3 -0.7255 0.9246 2.6177 H 1 noname 0.0639 24 H4 -3.9774 -0.4405 1.1212 H 1 noname 0.0639 25 H5 -0.8859 -3.3566 0.7895 H 1 noname 0.0293 26 H6 0.4468 -2.4213 1.7452 H 1 noname 0.0293 27 H7 2.8349 -0.0571 -0.8536 H 1 noname 0.0626 28 H8 0.8708 -0.8421 -2.1421 H 1 noname 0.0320 29 H9 1.5198 -2.2321 -1.0417 H 1 noname 0.0320 30 H10 1.4117 2.2431 2.5569 H 1 noname 0.0623 31 H11 -2.4808 -2.2799 -3.3973 H 1 noname 0.0626 32 H12 -0.4967 -3.1330 -0.8408 H 1 noname 0.0320 33 H13 -0.5003 -2.5171 -2.6255 H 1 noname 0.0320 34 H14 -5.6677 -0.9538 -0.6722 H 1 noname 0.0623 35 H15 -0.3126 -3.3823 3.7446 H 1 noname 0.0428 36 H16 -1.6452 -4.3176 2.7889 H 1 noname 0.0428 37 H17 3.1659 1.7523 0.8449 H 1 noname 0.0622 38 H18 -4.9050 -1.7722 -2.9261 H 1 noname 0.0622 39 H19 0.9089 -5.0336 1.7928 H 1 noname 0.1218 40 H20 0.2322 -6.9475 3.2592 H 1 noname 0.0391 41 H21 1.0307 -5.7993 4.3603 H 1 noname 0.0391 42 H22 -0.7427 -5.7993 4.2077 H 1 noname 0.0391 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 2 5 2 6 1 6 3 7 2 7 3 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 6 12 2 12 7 13 1 13 7 14 1 14 8 15 2 15 9 16 1 16 10 17 2 17 11 14 1 18 12 17 1 19 13 18 2 20 15 18 1 21 16 19 1 22 19 20 1 23 4 21 1 24 4 22 1 25 6 23 1 26 8 24 1 27 9 25 1 28 9 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 20 42 1 @SUBSTRUCTURE 1 noname 1