@MOLECULE 109374046 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6874 1.4962 2.7422 O.2 1 noname -0.2762 2 O2 1.6540 2.2832 3.5036 O.3 1 noname -0.2149 3 O3 3.1443 0.7119 2.8850 O.2 1 noname -0.2532 4 N1 -2.7985 1.5880 1.2496 N.3 1 noname 0.0153 5 N2 -2.1694 1.1226 0.2685 N.2 1 noname -0.2584 6 C1 -0.1260 0.3333 -0.7690 C.2 1 noname -0.0127 7 C2 1.3010 0.1430 -0.6645 C.2 1 noname -0.0087 8 C3 -0.9203 0.8861 0.3662 C.2 1 noname 0.0735 9 C4 -6.3202 2.4327 1.5027 C.2 1 noname -0.0400 10 C5 -6.7567 2.0979 0.2261 C.2 1 noname -0.0558 11 C6 -4.0859 1.7539 0.9167 C.2 1 noname -0.0183 12 C7 1.9595 0.5258 0.4971 C.2 1 noname 0.0312 13 C8 -0.1262 1.1557 1.6784 C.2 1 noname 0.1359 14 C9 1.3190 0.9831 1.5786 C.2 1 noname 0.1180 15 C10 -4.9848 2.2607 1.8479 C.2 1 noname -0.0363 16 C11 -0.8046 0.0286 -1.9837 C.2 1 noname -0.0223 17 C12 2.0423 -0.4515 -1.7239 C.2 1 noname -0.0374 18 C13 -5.8578 1.5910 -0.7051 C.2 1 noname -0.0459 19 C14 -4.5224 1.4190 -0.3598 C.2 1 noname -0.0452 20 C15 -7.2191 2.9395 2.4339 C.2 1 noname -0.0467 21 C16 -8.0921 2.2699 -0.1191 C.2 1 noname -0.0518 22 C17 -0.0454 -0.4800 -3.0813 C.2 1 noname -0.0485 23 C18 1.3587 -0.7521 -2.9427 C.2 1 noname -0.0411 24 C19 -8.5545 3.1115 2.0886 C.2 1 noname -0.0568 25 C20 -8.9910 2.7767 0.8121 C.2 1 noname -0.0573 26 C21 2.0696 1.3109 2.6643 C.2 1 noname 0.1200 27 H1 2.9467 0.4572 0.5258 H 1 noname 0.0639 28 H2 -4.6645 2.5064 2.7847 H 1 noname 0.0646 29 H3 -1.8111 0.1707 -2.0678 H 1 noname 0.0629 30 H4 3.0355 -0.6577 -1.6163 H 1 noname 0.0629 31 H5 -6.1781 1.3453 -1.6418 H 1 noname 0.0629 32 H6 -3.8627 1.0471 -1.0431 H 1 noname 0.0640 33 H7 -2.4171 2.4434 1.5020 H 1 noname 0.1559 34 H8 -6.8989 3.1852 3.3706 H 1 noname 0.0629 35 H9 -8.4124 2.0242 -1.0559 H 1 noname 0.0629 36 H10 -0.5058 -0.6523 -3.9750 H 1 noname 0.0622 37 H11 1.8726 -1.1637 -3.7217 H 1 noname 0.0622 38 H12 -9.2142 3.4834 2.7719 H 1 noname 0.0622 39 H13 -9.9710 2.9029 0.5587 H 1 noname 0.0622 40 H14 1.8939 2.2465 4.4531 H 1 noname 0.2216 @BOND 1 1 13 2 2 2 26 1 3 2 40 1 4 3 26 2 5 4 5 1 6 4 11 1 7 4 33 1 8 5 8 2 9 6 7 1 10 6 8 1 11 6 16 2 12 7 12 1 13 7 17 2 14 8 13 1 15 9 10 1 16 9 15 1 17 9 20 2 18 10 18 1 19 10 21 2 20 11 15 2 21 11 19 1 22 12 14 2 23 12 27 1 24 13 14 1 25 14 26 1 26 15 28 1 27 16 22 1 28 16 29 1 29 17 23 1 30 17 30 1 31 18 19 2 32 18 31 1 33 19 32 1 34 20 24 1 35 20 34 1 36 21 25 1 37 21 35 1 38 22 23 2 39 22 36 1 40 23 37 1 41 24 25 2 42 24 38 1 43 25 39 1 @SUBSTRUCTURE 1 noname 1