@MOLECULE 50400340 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 8.0203 1.2432 3.8173 O.2 1 noname -0.2326 2 C1 8.4876 1.2448 2.6579 C.2 1 noname 0.1286 3 O2 7.9200 0.4811 1.7003 O.3 1 noname -0.1885 4 N1 9.5519 2.0046 2.3656 N.3 1 noname -0.1111 5 C2 6.5300 0.1952 1.7513 C.3 1 noname 0.0549 6 C3 10.0529 2.0064 1.1227 C.2 1 noname -0.0029 7 C4 6.1456 -0.6821 0.5582 C.3 1 noname -0.0409 8 C5 9.9241 0.8142 0.3334 C.2 1 noname -0.0199 9 C6 10.6902 3.1973 0.6473 C.2 1 noname -0.0199 10 C7 10.4533 0.8211 -0.9979 C.2 1 noname -0.0117 11 C8 11.2135 3.1884 -0.6854 C.2 1 noname -0.0117 12 C9 11.0883 2.0036 -1.5186 C.2 1 noname -0.0163 13 C10 11.5995 1.9922 -2.8566 C.2 1 noname 0.0724 14 N2 12.1519 3.1178 -3.3451 N.2 1 noname -0.2304 15 N3 11.6231 0.9061 -3.6881 N.2 1 noname -0.2473 16 C11 12.8051 3.2092 -4.5259 C.2 1 noname 0.0501 17 C12 12.2184 0.9151 -4.9074 C.2 1 noname 0.0298 18 N4 13.4480 4.4124 -4.6941 N.3 1 noname -0.0910 19 C13 12.9068 2.0753 -5.3640 C.2 1 noname 0.0018 20 C14 12.2597 -0.3168 -5.7276 C.3 1 noname 0.0490 21 C15 12.8431 5.4953 -5.4485 C.3 1 noname 0.0281 22 C16 14.6795 4.6054 -3.9555 C.3 1 noname 0.0281 23 C17 13.8072 2.0713 -6.5685 C.3 1 noname -0.0095 24 N5 13.6262 -0.4640 -6.2985 N.3 1 noname -0.0635 25 C18 13.0514 6.8924 -4.7773 C.3 1 noname 0.0599 26 C19 14.5168 5.8060 -2.9705 C.3 1 noname 0.0599 27 C20 13.9693 0.6623 -7.2128 C.3 1 noname 0.0108 28 C21 14.4487 -1.4855 -6.0239 C.2 1 noname 0.0159 29 O3 13.5994 6.8456 -3.4256 O.3 1 noname -0.3786 30 O4 15.2780 -1.8672 -6.8779 O.2 1 noname -0.2947 31 C22 14.3799 -2.1208 -4.7895 C.2 1 noname -0.0115 32 C23 15.2332 -3.1804 -4.5047 C.2 1 noname -0.0180 33 C24 13.4578 -1.6964 -3.8399 C.2 1 noname -0.0180 34 C25 15.1644 -3.8157 -3.2703 C.2 1 noname -0.0465 35 C26 13.3890 -2.3316 -2.6055 C.2 1 noname -0.0465 36 C27 14.2423 -3.3913 -2.3207 C.2 1 noname -0.0444 37 H1 9.9766 2.5760 3.0820 H 1 noname 0.1395 38 H2 6.3865 -0.3892 2.6602 H 1 noname 0.0570 39 H3 6.0308 1.1574 1.6376 H 1 noname 0.0570 40 H4 6.2350 -1.7324 0.8358 H 1 noname 0.0254 41 H5 5.1169 -0.4695 0.2673 H 1 noname 0.0254 42 H6 6.8111 -0.4695 -0.2784 H 1 noname 0.0254 43 H7 9.4367 -0.0742 0.7350 H 1 noname 0.0639 44 H8 10.7742 4.0816 1.2792 H 1 noname 0.0639 45 H9 10.3729 -0.0738 -1.6150 H 1 noname 0.0630 46 H10 11.7069 4.0829 -1.0655 H 1 noname 0.0630 47 H11 12.1058 -1.1546 -5.0475 H 1 noname 0.0502 48 H12 11.5788 -0.1622 -6.5646 H 1 noname 0.0502 49 H13 13.3811 5.5050 -6.3964 H 1 noname 0.0459 50 H14 11.7746 5.2805 -5.4304 H 1 noname 0.0459 51 H15 14.8082 3.6990 -3.3640 H 1 noname 0.0459 52 H16 15.4253 4.8799 -4.7015 H 1 noname 0.0459 53 H17 13.3026 2.6951 -7.3063 H 1 noname 0.0331 54 H18 14.7899 2.3573 -6.1935 H 1 noname 0.0331 55 H19 13.8124 7.4139 -5.3577 H 1 noname 0.0580 56 H20 12.0634 7.3353 -4.6513 H 1 noname 0.0580 57 H21 14.0530 5.4143 -2.0652 H 1 noname 0.0580 58 H22 15.4842 6.3053 -2.9150 H 1 noname 0.0580 59 H23 13.2392 0.6021 -8.0199 H 1 noname 0.0439 60 H24 15.0306 0.5373 -7.4275 H 1 noname 0.0439 61 H25 15.9563 -3.5133 -5.2493 H 1 noname 0.0630 62 H26 12.7887 -0.8654 -4.0633 H 1 noname 0.0630 63 H27 15.8335 -4.6467 -3.0469 H 1 noname 0.0622 64 H28 12.6660 -1.9988 -1.8608 H 1 noname 0.0622 65 H29 14.1884 -3.8894 -1.3526 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 2 8 6 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 24 28 1 30 24 27 1 31 25 29 1 32 26 29 1 33 28 30 2 34 28 31 1 35 31 32 2 36 31 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 8 43 1 48 9 44 1 49 10 45 1 50 11 46 1 51 20 47 1 52 20 48 1 53 21 49 1 54 21 50 1 55 22 51 1 56 22 52 1 57 23 53 1 58 23 54 1 59 25 55 1 60 25 56 1 61 26 57 1 62 26 58 1 63 27 59 1 64 27 60 1 65 32 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1