@MOLECULE 71587165 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 1.1638 0.8451 0.7683 O.3 1 noname 0.0000 2 O2 0.9743 -1.5285 2.5664 O.3 1 noname 0.0000 3 N1 -0.3216 -0.5738 -3.9728 N.3 1 noname 0.0000 4 N2 2.8106 3.3394 -1.5765 N.2 1 noname 0.0000 5 N3 3.2281 4.3497 -1.1856 N.1 1 noname 0.0000 6 N4 3.6457 5.3600 -0.7946 N.2 1 noname 0.0000 7 C1 0.8709 0.7025 -1.6500 C.3 1 noname 0.0000 8 C2 1.7504 0.6345 -2.9627 C.3 1 noname 0.0000 9 C3 1.3773 1.6030 -0.4688 C.3 1 noname 0.0000 10 C4 1.1659 -0.5833 -3.7920 C.3 1 noname 0.0000 11 C5 -0.6539 0.9271 -1.9380 C.3 1 noname 0.0000 12 C6 0.9850 -0.6022 -0.9906 C.2 1 noname 0.0000 13 C7 3.3048 0.5755 -2.7348 C.3 1 noname 0.0000 14 C8 2.8353 2.1476 -0.7107 C.3 1 noname 0.0000 15 C9 1.4275 -1.9545 -3.0823 C.3 1 noname 0.0000 16 C10 3.7925 1.1104 -1.3591 C.3 1 noname 0.0000 17 C11 -1.1243 0.5121 -3.3506 C.3 1 noname 0.0000 18 C12 1.1546 -1.8699 -1.6203 C.2 1 noname 0.0000 19 C13 1.0234 -0.4608 0.4091 C.2 1 noname 0.0000 20 C14 -0.6399 -0.6604 -5.3971 C.3 1 noname 0.0000 21 C15 1.1172 -3.0335 -0.8154 C.2 1 noname 0.0000 22 C16 1.0039 -1.6318 1.2207 C.2 1 noname 0.0000 23 C17 1.0159 -2.9009 0.6030 C.2 1 noname 0.0000 24 H1 1.5835 1.5527 -3.5352 H 1 noname 0.0000 25 H2 0.7535 2.4926 -0.3448 H 1 noname 0.0000 26 H3 1.5942 -0.5754 -4.7958 H 1 noname 0.0000 27 H4 -1.2464 0.4018 -1.1889 H 1 noname 0.0000 28 H5 -0.8785 1.9900 -1.8497 H 1 noname 0.0000 29 H6 3.6533 -0.4483 -2.8708 H 1 noname 0.0000 30 H7 3.7449 1.1812 -3.5269 H 1 noname 0.0000 31 H8 3.2549 2.4818 0.2395 H 1 noname 0.0000 32 H9 0.7922 -2.7206 -3.5268 H 1 noname 0.0000 33 H10 2.4591 -2.2864 -3.1988 H 1 noname 0.0000 34 H11 3.9392 0.2743 -0.6755 H 1 noname 0.0000 35 H12 4.7759 1.5593 -1.4990 H 1 noname 0.0000 36 H13 -2.1717 0.2129 -3.3115 H 1 noname 0.0000 37 H14 -1.0158 1.3785 -4.0032 H 1 noname 0.0000 38 H15 -1.7219 -0.6535 -5.5286 H 1 noname 0.0000 39 H16 -0.2301 -1.5842 -5.8055 H 1 noname 0.0000 40 H17 -0.2050 0.1919 -5.9191 H 1 noname 0.0000 41 H18 1.1623 -3.9579 -1.2443 H 1 noname 0.0000 42 H19 0.9509 -3.7391 1.1806 H 1 noname 0.0000 43 H20 0.9700 -0.5822 2.8213 H 1 noname 0.0000 44 H21 3.8342 5.4674 0.1148 H 1 noname 0.0000 @BOND 1 1 9 1 2 1 19 1 3 2 22 1 4 2 43 1 5 3 10 1 6 3 17 1 7 3 20 1 8 4 5 2 9 14 4 1 10 5 6 2 11 6 44 1 12 7 8 1 13 7 9 1 14 7 11 1 15 7 12 1 16 8 10 1 17 8 13 1 18 8 24 1 19 9 14 1 20 9 25 1 21 10 15 1 22 10 26 1 23 11 17 1 24 11 27 1 25 11 28 1 26 12 18 2 27 12 19 1 28 13 16 1 29 13 29 1 30 13 30 1 31 14 16 1 32 14 31 1 33 15 18 1 34 15 32 1 35 15 33 1 36 16 34 1 37 16 35 1 38 17 36 1 39 17 37 1 40 18 21 1 41 19 22 2 42 20 38 1 43 20 39 1 44 20 40 1 45 21 23 2 46 21 41 1 47 22 23 1 48 23 42 1 @SUBSTRUCTURE 1 noname 1