@MOLECULE DB06883 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 3.8858 0.2047 0.4582 O.2 1 noname -0.2533 2 C1 3.4181 -0.9184 0.1712 C.2 1 noname 0.1244 3 N1 4.2225 -1.9894 0.1335 N.3 1 noname -0.1259 4 N2 2.1123 -1.0513 -0.0988 N.3 1 noname -0.1121 5 C2 5.5282 -1.8565 0.4035 C.2 1 noname -0.0215 6 C3 1.3079 0.0198 -0.0611 C.2 1 noname -0.0192 7 C4 6.3626 -2.9675 0.3644 C.2 1 noname -0.0345 8 C5 6.0483 -0.6076 0.7226 C.2 1 noname -0.0345 9 N3 0.0058 0.0086 0.2530 N.3 1 noname 0.0058 10 C6 1.6839 1.3222 -0.3402 C.2 1 noname 0.0291 11 C7 7.7171 -2.8297 0.6445 C.2 1 noname -0.0540 12 C8 7.4028 -0.4697 1.0027 C.2 1 noname -0.0540 13 N4 -0.4348 1.2220 0.1828 N.2 1 noname -0.3044 14 C9 -0.7147 -1.0721 0.5826 C.2 1 noname -0.0184 15 C10 0.5335 2.0731 -0.1730 C.2 1 noname 0.0308 16 C11 8.2372 -1.5808 0.9636 C.2 1 noname -0.0606 17 C12 -2.0645 -0.9410 0.8875 C.2 1 noname -0.0561 18 C13 -0.1122 -2.3242 0.6197 C.2 1 noname -0.0775 19 C14 0.4022 3.5163 -0.3509 C.3 1 noname 0.0585 20 C15 -2.8118 -2.0620 1.2295 C.2 1 noname -0.0343 21 C16 -0.8596 -3.4452 0.9616 C.2 1 noname -0.0627 22 C17 -0.0538 4.1527 0.9637 C.3 1 noname -0.0545 23 C18 -0.6311 3.8038 -1.4420 C.3 1 noname -0.0545 24 C19 1.7538 4.1047 -0.7605 C.3 1 noname -0.0545 25 N5 -4.1130 -1.9356 1.5234 N.3 1 noname -0.1547 26 C20 -2.2094 -3.3141 1.2665 C.2 1 noname -0.0898 27 H1 3.8446 -2.8969 -0.0984 H 1 noname 0.1385 28 H2 1.7344 -1.9587 -0.3307 H 1 noname 0.1398 29 H3 5.9548 -3.9469 0.1141 H 1 noname 0.0639 30 H4 5.3940 0.2636 0.7533 H 1 noname 0.0639 31 H5 2.6723 1.6794 -0.6292 H 1 noname 0.0674 32 H6 8.3714 -3.7009 0.6138 H 1 noname 0.0623 33 H7 7.8107 0.5096 1.2530 H 1 noname 0.0623 34 H8 9.2994 -1.4726 1.1832 H 1 noname 0.0622 35 H9 -2.5369 0.0409 0.8585 H 1 noname 0.0659 36 H10 0.9463 -2.4270 0.3806 H 1 noname 0.0643 37 H11 -0.3871 -4.4271 0.9906 H 1 noname 0.0623 38 H12 -0.3021 3.3693 1.6797 H 1 noname 0.0240 39 H13 0.7489 4.7711 1.3655 H 1 noname 0.0240 40 H14 -0.9328 4.7711 0.7823 H 1 noname 0.0240 41 H15 -1.0092 2.8627 -1.8414 H 1 noname 0.0240 42 H16 -1.4563 4.3768 -1.0191 H 1 noname 0.0240 43 H17 -0.1638 4.3768 -2.2430 H 1 noname 0.0240 44 H18 2.3270 4.3543 0.1323 H 1 noname 0.0240 45 H19 2.3038 3.3735 -1.3529 H 1 noname 0.0240 46 H20 1.5933 5.0055 -1.3529 H 1 noname 0.0240 47 H21 -4.5189 -1.0174 1.6342 H 1 noname 0.1242 48 H22 -4.6880 -2.7586 1.6342 H 1 noname 0.1242 49 H23 -2.7954 -4.1932 1.5346 H 1 noname 0.0639 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 2 10 7 11 1 11 8 12 2 12 9 13 1 13 9 14 1 14 10 15 1 15 11 16 2 16 12 16 1 17 13 15 2 18 14 17 2 19 14 18 1 20 15 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 20 26 2 28 21 26 1 29 3 27 1 30 4 28 1 31 7 29 1 32 8 30 1 33 10 31 1 34 11 32 1 35 12 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 24 46 1 49 25 47 1 50 25 48 1 51 26 49 1 @SUBSTRUCTURE 1 noname 1