@MOLECULE 50327900 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.2001 0.8872 -0.3326 O.2 1 noname -0.2616 2 C1 1.9590 1.0053 -0.2426 C.2 1 noname 0.1350 3 N1 1.1590 -0.0897 -0.2383 N.3 1 noname -0.0858 4 C2 1.3526 2.3032 -0.1418 C.2 1 noname 0.0876 5 C3 -0.1858 0.0118 -0.1420 C.2 1 noname 0.0839 6 C4 1.7453 -1.3682 -0.3369 C.3 1 noname 0.0184 7 N2 -0.0156 2.3668 -0.0456 N.2 1 noname -0.1873 8 C5 2.1204 3.5156 -0.1385 C.2 1 noname -0.0059 9 N3 -0.9213 -1.1294 -0.1442 N.2 1 noname -0.2177 10 C6 -0.8145 1.2825 -0.0409 C.2 1 noname 0.0329 11 C7 2.0554 -1.8966 1.0651 C.3 1 noname -0.0489 12 C8 3.0414 -1.2740 -1.1446 C.3 1 noname -0.0489 13 C9 1.4741 4.7888 -0.0361 C.2 1 noname 0.0392 14 C10 3.5594 3.5241 -0.2362 C.2 1 noname 0.0043 15 C11 -2.2731 -1.0784 -0.0497 C.2 1 noname 0.0863 16 C12 -2.2097 1.3320 0.0565 C.2 1 noname 0.0560 17 N4 2.2531 5.9134 -0.0376 N.2 1 noname -0.2168 18 C13 4.3661 4.6821 -0.2380 C.2 1 noname 0.0143 19 N5 -2.8832 0.1429 0.0478 N.2 1 noname -0.2407 20 N6 -2.9992 -2.2046 -0.0519 N.3 1 noname -0.0799 21 C14 -2.9180 2.6042 0.1631 C.3 1 noname 0.0478 22 C15 3.6257 5.8914 -0.1321 C.2 1 noname 0.0730 23 O2 4.2954 7.0635 -0.1240 O.3 1 noname -0.2428 24 C16 4.6211 7.4133 1.2131 C.3 1 noname 0.0440 25 H1 1.0015 -1.9841 -0.8423 H 1 noname 0.0471 26 H2 2.0524 -2.9865 1.0515 H 1 noname 0.0246 27 H3 3.0363 -1.5398 1.3791 H 1 noname 0.0246 28 H4 1.2984 -1.5398 1.7635 H 1 noname 0.0246 29 H5 3.8902 -1.2123 -0.4635 H 1 noname 0.0246 30 H6 3.1431 -2.1590 -1.7728 H 1 noname 0.0246 31 H7 3.0141 -0.3837 -1.7728 H 1 noname 0.0246 32 H8 0.3928 4.9015 0.0428 H 1 noname 0.0847 33 H9 4.0833 2.5715 -0.3155 H 1 noname 0.0631 34 H10 5.4529 4.6461 -0.3138 H 1 noname 0.0667 35 H11 -4.0080 -2.1551 -0.0527 H 1 noname 0.1273 36 H12 -2.5378 -3.1030 -0.0527 H 1 noname 0.1273 37 H13 -3.0577 2.8553 1.2145 H 1 noname 0.0296 38 H14 -2.3349 3.3865 -0.3229 H 1 noname 0.0296 39 H15 -3.8901 2.5207 -0.3229 H 1 noname 0.0296 40 H16 4.7644 6.5068 1.8012 H 1 noname 0.0535 41 H17 5.5392 8.0008 1.2216 H 1 noname 0.0535 42 H18 3.8098 8.0008 1.6429 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 7 10 1 13 8 13 2 14 8 14 1 15 9 15 1 16 10 16 2 17 13 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 1 22 16 19 1 23 17 22 2 24 18 22 1 25 22 23 1 26 23 24 1 27 6 25 1 28 11 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 21 39 1 42 24 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1