@MOLECULE 120530 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 4.6682 3.6579 -0.9799 O.3 1 noname -0.3786 2 C1 3.6719 3.8301 0.0768 C.3 1 noname 0.0599 3 C2 4.5805 2.5722 -1.9633 C.3 1 noname 0.0599 4 C3 3.0066 2.5087 0.5739 C.3 1 noname 0.0282 5 C4 3.3287 1.6622 -1.8306 C.3 1 noname 0.0282 6 N1 3.1309 1.4450 -0.4091 N.3 1 noname -0.0880 7 C5 3.3236 0.1848 0.0053 C.2 1 noname 0.0496 8 N2 4.6396 -0.1418 0.0421 N.2 1 noname -0.2419 9 C6 2.3279 -0.7876 0.2838 C.2 1 noname 0.0119 10 C7 5.0431 -1.3856 0.3000 C.2 1 noname 0.0591 11 N3 2.7640 -2.0394 0.5643 N.2 1 noname -0.2343 12 C8 4.0727 -2.4001 0.5849 C.2 1 noname 0.0173 13 C9 6.4106 -1.6627 0.2720 C.2 1 noname 0.0070 14 C10 4.4172 -3.7314 0.8862 C.2 1 noname -0.0091 15 C11 6.8327 -3.0036 0.5603 C.2 1 noname -0.0270 16 C12 5.8042 -3.9911 0.8674 C.2 1 noname -0.0360 17 C13 8.2446 -3.3478 0.5453 C.2 1 noname -0.0205 18 C14 8.6462 -4.6923 0.8453 C.2 1 noname 0.0109 19 C15 9.2677 -2.3713 0.2355 C.2 1 noname -0.0264 20 C16 10.0195 -4.9844 0.8209 C.2 1 noname 0.0438 21 C17 10.6506 -2.6347 0.2035 C.2 1 noname 0.0022 22 N4 10.6293 -6.1498 1.0628 N.2 1 noname -0.2007 23 C18 10.9469 -3.9801 0.5113 C.2 1 noname 0.0272 24 C19 11.9466 -5.8769 0.9046 C.2 1 noname 0.1318 25 O2 12.1471 -4.5705 0.5718 O.3 1 noname -0.3546 26 N5 12.9279 -6.7769 1.0559 N.3 1 noname -0.0643 27 H1 4.2367 4.2351 0.9165 H 1 noname 0.0580 28 H2 2.8855 4.4246 -0.3883 H 1 noname 0.0580 29 H3 4.4965 3.0815 -2.9234 H 1 noname 0.0580 30 H4 5.4468 1.9448 -1.7532 H 1 noname 0.0580 31 H5 3.5707 2.1610 1.4393 H 1 noname 0.0459 32 H6 1.9353 2.6909 0.6589 H 1 noname 0.0459 33 H7 2.4583 2.2177 -2.1800 H 1 noname 0.0459 34 H8 3.5618 0.6879 -2.2602 H 1 noname 0.0459 35 H9 1.2581 -0.5788 0.2824 H 1 noname 0.0873 36 H10 7.1175 -0.8674 0.0354 H 1 noname 0.0652 37 H11 3.6740 -4.4953 1.1144 H 1 noname 0.0646 38 H12 6.0981 -5.0138 1.1037 H 1 noname 0.0629 39 H13 7.9251 -5.4734 1.0861 H 1 noname 0.0652 40 H14 8.9707 -1.3479 0.0062 H 1 noname 0.0630 41 H15 11.4047 -1.8839 -0.0323 H 1 noname 0.0651 42 H16 12.7064 -7.7606 1.1130 H 1 noname 0.1278 43 H17 13.8889 -6.4714 1.1130 H 1 noname 0.1278 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 12 1 15 12 14 2 16 13 15 1 17 14 16 1 18 15 17 1 19 15 16 2 20 17 18 2 21 17 19 1 22 18 20 1 23 19 21 2 24 20 22 1 25 20 23 2 26 21 23 1 27 22 24 2 28 23 25 1 29 24 26 1 30 24 25 1 31 2 27 1 32 2 28 1 33 3 29 1 34 3 30 1 35 4 31 1 36 4 32 1 37 5 33 1 38 5 34 1 39 9 35 1 40 13 36 1 41 14 37 1 42 16 38 1 43 18 39 1 44 19 40 1 45 21 41 1 46 26 42 1 47 26 43 1 @SUBSTRUCTURE 1 noname 1