@MOLECULE 70525235 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 2.7913 -2.3038 1.3763 O.3 1 noname -0.3866 2 O2 0.6236 -6.1309 3.6333 O.3 1 noname -0.2772 3 N1 0.1801 0.0353 -0.1072 N.3 1 noname -0.2971 4 N2 -0.1301 -4.8444 -1.7397 N.2 1 noname -0.2489 5 C1 1.1919 1.7778 1.5098 C.3 1 noname -0.0345 6 C2 0.9425 2.3948 0.0562 C.3 1 noname -0.0259 7 C3 1.5596 -0.4213 0.3835 C.3 1 noname 0.0401 8 C4 2.1704 0.5607 1.4435 C.3 1 noname -0.0315 9 C5 0.3088 1.3135 -0.8863 C.3 1 noname 0.0017 10 C6 -0.1575 1.2073 2.0974 C.3 1 noname -0.0372 11 C7 -0.8099 0.2714 1.0144 C.3 1 noname -0.0011 12 C8 2.1570 3.0196 -0.6638 C.3 1 noname -0.0518 13 C9 1.5035 -1.8696 0.9241 C.3 1 noname 0.0953 14 C10 0.9665 -2.9027 -0.0279 C.2 1 noname -0.0198 15 C11 2.7125 4.1701 0.1780 C.3 1 noname -0.0651 16 C12 0.7078 -4.2207 0.4680 C.2 1 noname 0.0116 17 C13 0.6080 -2.6085 -1.3898 C.2 1 noname -0.0214 18 C14 0.0951 -5.1939 -0.4266 C.2 1 noname 0.0247 19 C15 0.9205 -4.5738 1.8463 C.2 1 noname -0.0009 20 C16 0.0808 -3.5886 -2.2393 C.2 1 noname -0.0104 21 C17 -0.3407 -6.4637 0.0512 C.2 1 noname -0.0024 22 C18 0.4611 -5.8112 2.3318 C.2 1 noname 0.0058 23 C19 -0.1807 -6.7323 1.4392 C.2 1 noname -0.0128 24 C20 1.8670 -6.7947 3.8059 C.3 1 noname 0.0423 25 H1 1.5889 2.5172 2.2021 H 1 noname 0.0307 26 H2 0.2105 3.1962 0.1385 H 1 noname 0.0318 27 H3 2.2710 -0.4592 -0.4425 H 1 noname 0.0497 28 H4 2.2058 0.0696 2.4160 H 1 noname 0.0286 29 H5 3.1709 0.8470 1.1192 H 1 noname 0.0286 30 H6 -0.6790 1.6447 -1.2067 H 1 noname 0.0433 31 H7 0.9831 1.2034 -1.7356 H 1 noname 0.0433 32 H8 -0.8343 2.0322 2.3199 H 1 noname 0.0282 33 H9 0.0764 0.6621 3.0117 H 1 noname 0.0282 34 H10 -1.7052 0.7474 0.6146 H 1 noname 0.0430 35 H11 -1.0524 -0.6574 1.5309 H 1 noname 0.0430 36 H12 1.8466 3.3987 -1.6375 H 1 noname 0.0267 37 H13 2.9290 2.2619 -0.7981 H 1 noname 0.0267 38 H14 0.8719 -1.8692 1.8271 H 1 noname 0.0668 39 H15 3.5699 4.6112 -0.3303 H 1 noname 0.0230 40 H16 1.9405 4.9278 0.3123 H 1 noname 0.0230 41 H17 3.0229 3.7910 1.1517 H 1 noname 0.0230 42 H18 3.4268 -2.2727 0.6310 H 1 noname 0.2109 43 H19 0.7412 -1.6618 -1.7454 H 1 noname 0.0642 44 H20 1.4037 -3.9277 2.4704 H 1 noname 0.0657 45 H21 -0.1414 -3.3708 -3.2107 H 1 noname 0.0839 46 H22 -0.7517 -7.1536 -0.5777 H 1 noname 0.0646 47 H23 -0.5355 -7.6125 1.8132 H 1 noname 0.0650 48 H24 1.9982 -7.0528 4.8568 H 1 noname 0.0535 49 H25 1.8803 -7.7034 3.2042 H 1 noname 0.0535 50 H26 2.6768 -6.1374 3.4894 H 1 noname 0.0535 @BOND 1 13 1 1 2 1 42 1 3 2 22 1 4 2 24 1 5 3 7 1 6 3 9 1 7 3 11 1 8 4 18 2 9 4 20 1 10 5 6 1 11 5 8 1 12 5 10 1 13 5 25 1 14 6 9 1 15 6 12 1 16 6 26 1 17 7 8 1 18 7 13 1 19 7 27 1 20 8 28 1 21 8 29 1 22 9 30 1 23 9 31 1 24 10 11 1 25 10 32 1 26 10 33 1 27 11 34 1 28 11 35 1 29 12 15 1 30 12 36 1 31 12 37 1 32 13 14 1 33 13 38 1 34 14 16 2 35 14 17 1 36 15 39 1 37 15 40 1 38 15 41 1 39 16 18 1 40 16 19 1 41 17 20 2 42 17 43 1 43 18 21 1 44 19 22 2 45 19 44 1 46 20 45 1 47 21 23 2 48 21 46 1 49 22 23 1 50 23 47 1 51 24 48 1 52 24 49 1 53 24 50 1 @SUBSTRUCTURE 1 noname 1