@MOLECULE 71711120 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9065 4.0096 -0.4240 O.3 1 noname -0.1413 2 O2 1.2689 4.0842 0.4376 O.2 1 noname -0.2520 3 N1 1.4085 0.0436 -0.0338 N.3 1 noname -0.0132 4 N2 -3.2326 5.2726 -1.1899 N.2 1 noname -0.2313 5 C1 3.1454 -1.2344 -1.2275 C.3 1 noname -0.0252 6 C2 4.1879 -2.3348 -0.8708 C.3 1 noname -0.0489 7 C3 3.6936 0.0356 -1.9855 C.3 1 noname -0.0489 8 C4 5.1186 -0.0763 -2.5944 C.3 1 noname -0.0530 9 C5 5.6271 -1.8014 -0.6063 C.3 1 noname -0.0530 10 C6 6.1588 -0.7933 -1.6764 C.3 1 noname -0.0533 11 C7 2.4872 -0.8640 0.1187 C.3 1 noname -0.0487 12 C8 0.1616 -0.2017 -0.4952 C.2 1 noname -0.0689 13 C9 1.5738 1.3469 0.2317 C.2 1 noname -0.0421 14 C10 -0.5051 1.0366 -0.5947 C.2 1 noname -0.0082 15 C11 0.4103 1.9765 -0.1414 C.2 1 noname 0.0141 16 C12 -0.4905 -1.4252 -0.8503 C.2 1 noname -0.0411 17 C13 -1.8436 1.1543 -1.0562 C.2 1 noname -0.0326 18 C14 0.3209 3.4050 -0.0123 C.2 1 noname 0.1126 19 C15 -1.8401 -1.3267 -1.3005 C.2 1 noname -0.0507 20 C16 -2.4991 -0.0623 -1.4027 C.2 1 noname -0.0529 21 C17 -0.9679 5.3942 -0.2789 C.2 1 noname 0.0429 22 C18 -2.1783 6.0096 -0.6824 C.2 1 noname 0.0358 23 C19 0.0840 6.2443 0.2415 C.2 1 noname -0.0106 24 C20 -2.3227 7.4474 -0.5634 C.2 1 noname 0.0282 25 C21 -0.0541 7.6388 0.3577 C.2 1 noname -0.0457 26 C22 -1.2693 8.2412 -0.0493 C.2 1 noname -0.0404 27 C23 -3.5366 8.0659 -0.9680 C.2 1 noname -0.0326 28 C24 -4.5834 7.2645 -1.4804 C.2 1 noname -0.0249 29 C25 -4.4144 5.8591 -1.5857 C.2 1 noname -0.0093 30 H1 2.3797 -1.6875 -1.8572 H 1 noname 0.0319 31 H2 3.8424 -2.8945 -0.0016 H 1 noname 0.0270 32 H3 2.9880 0.3272 -2.7634 H 1 noname 0.0270 33 H4 3.7688 0.8119 -1.2241 H 1 noname 0.0270 34 H5 4.2617 -2.9746 -1.7501 H 1 noname 0.0270 35 H6 5.0645 -0.5914 -3.5535 H 1 noname 0.0267 36 H7 5.4839 0.9187 -2.8488 H 1 noname 0.0267 37 H8 5.6678 -1.3393 0.3801 H 1 noname 0.0267 38 H9 6.3155 -2.6431 -0.5302 H 1 noname 0.0267 39 H10 6.7901 -0.0485 -1.1919 H 1 noname 0.0266 40 H11 6.8009 -1.3456 -2.3626 H 1 noname 0.0266 41 H12 2.1332 -1.7695 0.6114 H 1 noname 0.0475 42 H13 3.2798 -0.3899 0.6975 H 1 noname 0.0475 43 H14 2.4023 1.7863 0.6329 H 1 noname 0.0800 44 H15 -0.0131 -2.3242 -0.7844 H 1 noname 0.0642 45 H16 -2.3090 2.0586 -1.1349 H 1 noname 0.0629 46 H17 -2.3453 -2.1755 -1.5547 H 1 noname 0.0623 47 H18 -3.4638 -0.0302 -1.7323 H 1 noname 0.0622 48 H19 0.9606 5.8135 0.5355 H 1 noname 0.0651 49 H20 -1.3861 9.2516 0.0282 H 1 noname 0.0629 50 H21 0.7077 8.2066 0.7287 H 1 noname 0.0623 51 H22 -3.6517 9.0764 -0.8897 H 1 noname 0.0630 52 H23 -5.4596 7.6964 -1.7741 H 1 noname 0.0638 53 H24 -5.1699 5.2821 -1.9553 H 1 noname 0.0839 @BOND 1 1 18 1 2 1 21 1 3 2 18 2 4 3 11 1 5 3 12 1 6 3 13 1 7 4 22 1 8 4 29 2 9 5 6 1 10 5 7 1 11 5 11 1 12 5 30 1 13 6 9 1 14 6 31 1 15 6 34 1 16 7 8 1 17 7 32 1 18 7 33 1 19 8 10 1 20 8 35 1 21 8 36 1 22 9 10 1 23 9 37 1 24 9 38 1 25 10 39 1 26 10 40 1 27 11 41 1 28 11 42 1 29 12 14 1 30 12 16 2 31 13 15 2 32 13 43 1 33 14 15 1 34 14 17 2 35 15 18 1 36 16 19 1 37 16 44 1 38 17 20 1 39 17 45 1 40 19 20 2 41 19 46 1 42 20 47 1 43 21 22 1 44 21 23 2 45 22 24 2 46 23 25 1 47 23 48 1 48 24 26 1 49 24 27 1 50 25 26 2 51 25 50 1 52 26 49 1 53 27 28 2 54 27 51 1 55 28 29 1 56 28 52 1 57 29 53 1 @SUBSTRUCTURE 1 noname 1