@MOLECULE 50389042 40 43 1 SMALL USER_CHARGES @ATOM 1 F1 3.2180 13.5407 0.6147 F 1 noname -0.1638 2 C1 3.8550 12.4755 1.0048 C.2 1 noname 0.0375 3 C2 4.6202 11.7330 0.0536 C.2 1 noname 0.0197 4 C3 3.7723 12.0748 2.3787 C.2 1 noname 0.0106 5 C4 5.2935 10.5833 0.5487 C.2 1 noname -0.0422 6 C5 4.4465 10.9151 2.8622 C.2 1 noname 0.0059 7 N1 6.0777 9.7057 -0.0910 N.3 1 noname -0.0370 8 C6 5.2058 10.1891 1.9036 C.2 1 noname 0.0083 9 C7 6.4346 8.8164 0.8561 C.2 1 noname -0.0356 10 N2 5.9266 9.0825 2.0703 N.2 1 noname -0.2275 11 C8 7.2459 7.6305 0.6217 C.3 1 noname 0.0569 12 C9 6.3464 6.5175 0.3502 C.2 1 noname -0.0088 13 N3 6.4199 5.9815 -0.8851 N.2 1 noname -0.2272 14 N4 5.4518 5.9827 1.2490 N.3 1 noname 0.0397 15 C10 5.6641 4.9097 -1.2460 C.2 1 noname -0.0240 16 C11 4.6292 4.9245 0.9316 C.2 1 noname 0.0582 17 N5 5.9905 4.3815 -2.4673 N.3 1 noname -0.1067 18 C12 4.7089 4.3437 -0.3531 C.2 1 noname 0.0684 19 O1 3.8187 4.4819 1.7739 O.2 1 noname -0.2904 20 C13 5.2513 4.7359 -3.6701 C.3 1 noname 0.0281 21 C14 7.2258 3.6148 -2.5095 C.3 1 noname 0.0281 22 C15 6.1884 4.9521 -4.9048 C.3 1 noname 0.0599 23 C16 8.2284 4.3660 -3.4445 C.3 1 noname 0.0599 24 O2 7.6154 5.0481 -4.5992 O.3 1 noname -0.3786 25 H1 4.6867 12.0279 -0.9936 H 1 noname 0.0673 26 H2 3.1802 12.6684 3.0752 H 1 noname 0.0654 27 H3 4.3851 10.6018 3.9044 H 1 noname 0.0647 28 H4 6.3404 9.7130 -1.0662 H 1 noname 0.1540 29 H5 7.8189 7.8090 -0.2882 H 1 noname 0.0422 30 H6 7.7617 7.4056 1.5553 H 1 noname 0.0422 31 H7 5.3969 6.3815 2.1753 H 1 noname 0.1386 32 H8 4.0707 3.5075 -0.6387 H 1 noname 0.0708 33 H9 4.6286 3.8664 -3.8802 H 1 noname 0.0459 34 H10 4.7879 5.6951 -3.4392 H 1 noname 0.0459 35 H11 7.6239 3.6347 -1.4950 H 1 noname 0.0459 36 H12 6.9704 2.6634 -2.9761 H 1 noname 0.0459 37 H13 6.1079 4.0576 -5.5225 H 1 noname 0.0580 38 H14 5.9394 5.9274 -5.3231 H 1 noname 0.0580 39 H15 8.6642 5.1717 -2.8537 H 1 noname 0.0580 40 H16 8.8718 3.6065 -3.8886 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 8 10 1 11 9 11 1 12 9 10 2 13 11 12 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 1 18 15 17 1 19 15 18 2 20 16 19 2 21 16 18 1 22 17 20 1 23 17 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 23 24 1 28 3 25 1 29 4 26 1 30 6 27 1 31 7 28 1 32 11 29 1 33 11 30 1 34 14 31 1 35 18 32 1 36 20 33 1 37 20 34 1 38 21 35 1 39 21 36 1 40 22 37 1 41 22 38 1 42 23 39 1 43 23 40 1 @SUBSTRUCTURE 1 noname 1