@MOLECULE 50389035 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 2.8042 1.9065 1.2237 O.2 1 noname -0.2904 2 C1 2.0232 1.4972 0.3377 C.2 1 noname 0.0583 3 N1 1.9436 2.1653 -0.8575 N.3 1 noname 0.0400 4 C2 1.2296 0.3477 0.5793 C.2 1 noname 0.0684 5 C3 1.1376 1.8027 -1.9128 C.2 1 noname -0.0081 6 C4 0.3745 -0.0018 -0.5157 C.2 1 noname -0.0239 7 N2 0.3631 0.7001 -1.7031 N.2 1 noname -0.2268 8 C5 1.1136 2.5467 -3.1688 C.3 1 noname 0.0749 9 N3 -0.5615 -0.9925 -0.4041 N.3 1 noname -0.1067 10 C6 0.1000 3.5948 -3.0943 C.2 1 noname 0.1323 11 C7 -0.2590 -2.3842 -0.6957 C.3 1 noname 0.0281 12 C8 -1.9250 -0.5527 -0.1887 C.3 1 noname 0.0281 13 O2 -0.5808 3.7332 -2.0552 O.2 1 noname -0.2737 14 N4 -0.1005 4.4084 -4.1400 N.3 1 noname -0.1384 15 C9 -1.4019 -3.1009 -1.5040 C.3 1 noname 0.0599 16 C10 -2.7765 -0.9502 -1.4339 C.3 1 noname 0.0599 17 C11 -1.0309 5.3704 -4.0716 C.2 1 noname -0.0225 18 O3 -2.4408 -2.2329 -2.0652 O.3 1 noname -0.3786 19 C12 -1.2389 6.2144 -5.1563 C.2 1 noname -0.0366 20 C13 -1.7879 5.5243 -2.9161 C.2 1 noname -0.0366 21 C14 -2.2039 7.2123 -5.0854 C.2 1 noname -0.0545 22 C15 -2.7529 6.5222 -2.8451 C.2 1 noname -0.0545 23 C16 -2.9610 7.3662 -3.9298 C.2 1 noname -0.0624 24 H1 2.5219 2.9858 -0.9689 H 1 noname 0.1386 25 H2 1.2727 -0.2116 1.5138 H 1 noname 0.0708 26 H3 2.0780 3.0472 -3.2565 H 1 noname 0.0438 27 H4 0.7892 1.8495 -3.9413 H 1 noname 0.0438 28 H5 0.6211 -2.3448 -1.3375 H 1 noname 0.0459 29 H6 -0.1996 -2.8625 0.2820 H 1 noname 0.0459 30 H7 -2.2870 -1.1220 0.6674 H 1 noname 0.0459 31 H8 -1.8800 0.5353 -0.1400 H 1 noname 0.0459 32 H9 0.4495 4.2966 -4.9796 H 1 noname 0.1371 33 H10 -0.9331 -3.5477 -2.3807 H 1 noname 0.0580 34 H11 -1.9411 -3.7288 -0.7948 H 1 noname 0.0580 35 H12 -3.7982 -1.0880 -1.0800 H 1 noname 0.0580 36 H13 -2.5621 -0.2106 -2.2054 H 1 noname 0.0580 37 H14 -0.6453 6.0937 -6.0625 H 1 noname 0.0639 38 H15 -1.6248 4.8624 -2.0655 H 1 noname 0.0639 39 H16 -2.3671 7.8741 -5.9359 H 1 noname 0.0623 40 H17 -3.3466 6.6428 -1.9390 H 1 noname 0.0623 41 H18 -3.7177 8.1487 -3.8742 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 14 17 1 18 15 18 1 19 16 18 1 20 17 19 2 21 17 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 3 24 1 27 4 25 1 28 8 26 1 29 8 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 19 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 23 41 1 @SUBSTRUCTURE 1 noname 1