@MOLECULE 71587539 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1355 -1.5412 -2.3718 O.3 1 noname -0.2038 2 O2 -2.2483 -1.2153 -2.0030 O.2 1 noname -0.2497 3 N1 1.2033 -3.0690 0.6057 N.3 1 noname -0.3015 4 C1 -0.9012 -1.2933 0.0827 C.3 1 noname 0.1004 5 C2 -0.2701 -2.6133 0.8063 C.3 1 noname 0.0464 6 C3 -2.4161 -1.1958 0.6508 C.3 1 noname -0.0287 7 C4 -2.8052 -1.7733 2.0453 C.3 1 noname -0.0335 8 C5 0.0033 -0.0948 0.4920 C.2 1 noname -0.0472 9 C6 -0.5262 -2.5526 2.2681 C.2 1 noname -0.0758 10 C7 -1.1149 -1.3472 -1.4502 C.2 1 noname 0.1463 11 C8 -1.7063 -2.2252 2.8310 C.2 1 noname -0.0810 12 C9 1.3102 0.1414 -0.0423 C.2 1 noname -0.0522 13 C10 -0.3446 0.8555 1.4922 C.2 1 noname -0.0522 14 C11 1.6594 -4.3501 1.2812 C.3 1 noname -0.0130 15 C12 1.6482 -3.2745 -0.8058 C.3 1 noname -0.0130 16 C13 2.2165 1.1085 0.4539 C.2 1 noname -0.0593 17 C14 0.5081 1.8830 1.9377 C.2 1 noname -0.0593 18 C15 1.8044 2.0015 1.4475 C.2 1 noname -0.0613 19 C16 -0.2268 -2.3132 -3.5875 C.3 1 noname 0.0536 20 C17 0.4599 -1.6786 -4.7910 C.3 1 noname -0.0409 21 H1 -0.8758 -3.4513 0.4536 H 1 noname 0.0526 22 H2 -3.1046 -1.7735 0.0352 H 1 noname 0.0285 23 H3 -2.7659 -0.1623 0.5646 H 1 noname 0.0285 24 H4 -3.4663 -2.6428 1.9495 H 1 noname 0.0310 25 H5 -3.3485 -1.0098 2.6048 H 1 noname 0.0310 26 H6 0.1743 -2.7840 2.9239 H 1 noname 0.0589 27 H7 -1.8372 -2.3009 3.8164 H 1 noname 0.0573 28 H8 1.6717 -0.3600 -0.8297 H 1 noname 0.0625 29 H9 -1.2498 0.8194 1.9444 H 1 noname 0.0625 30 H10 2.7193 -4.5562 1.0825 H 1 noname 0.0394 31 H11 1.0927 -5.2078 0.9129 H 1 noname 0.0394 32 H12 1.5919 -4.3428 2.3629 H 1 noname 0.0394 33 H13 2.6686 -3.6367 -0.9211 H 1 noname 0.0394 34 H14 0.9835 -3.9511 -1.3255 H 1 noname 0.0394 35 H15 1.6922 -2.3676 -1.3409 H 1 noname 0.0394 36 H16 3.1633 1.1690 0.0765 H 1 noname 0.0622 37 H17 0.1845 2.5473 2.6253 H 1 noname 0.0622 38 H18 2.4468 2.7193 1.7834 H 1 noname 0.0622 39 H19 -1.2750 -2.4978 -3.8228 H 1 noname 0.0570 40 H20 0.2821 -3.2617 -3.4161 H 1 noname 0.0570 41 H21 0.3416 -2.3259 -5.6599 H 1 noname 0.0254 42 H22 0.0086 -0.7080 -4.9968 H 1 noname 0.0254 43 H23 1.5207 -1.5480 -4.5769 H 1 noname 0.0254 @BOND 1 1 10 1 2 1 19 1 3 2 10 2 4 5 3 1 5 3 14 1 6 3 15 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 10 1 11 5 9 1 12 5 21 1 13 6 7 1 14 6 22 1 15 6 23 1 16 7 11 1 17 7 24 1 18 7 25 1 19 8 12 2 20 8 13 1 21 9 11 2 22 9 26 1 23 11 27 1 24 12 16 1 25 12 28 1 26 13 17 2 27 13 29 1 28 14 30 1 29 14 31 1 30 14 32 1 31 15 33 1 32 15 34 1 33 15 35 1 34 16 18 2 35 16 36 1 36 17 18 1 37 17 37 1 38 18 38 1 39 19 20 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 20 43 1 @SUBSTRUCTURE 1 noname 1