@MOLECULE 72941655 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 5.4516 1.5620 -1.0540 O.3 1 noname -0.3924 2 O2 2.0170 -1.0622 0.5678 O.3 1 noname -0.2743 3 O3 1.7965 3.6512 -0.0989 O.2 1 noname -0.2738 4 O4 -3.2197 2.1520 -0.1360 O.3 1 noname -0.2697 5 N1 -0.2163 2.5165 0.0448 N.3 1 noname -0.1187 6 C1 4.0808 1.2283 -1.2060 C.3 1 noname 0.0607 7 C2 3.8564 -0.1868 -1.8583 C.3 1 noname -0.0206 8 C3 3.4421 1.4239 0.1816 C.3 1 noname 0.0061 9 C4 1.9500 1.3931 0.2599 C.2 1 noname 0.0905 10 C5 1.3054 0.1457 0.4615 C.2 1 noname 0.0109 11 C6 -0.1238 0.1122 0.3519 C.2 1 noname 0.0045 12 C7 -0.8971 1.3067 0.1337 C.2 1 noname 0.0299 13 C8 1.1670 2.5734 0.0613 C.2 1 noname 0.1128 14 C9 3.9802 -0.1769 -3.3977 C.3 1 noname -0.0603 15 C10 4.7393 -1.3197 -1.3049 C.3 1 noname -0.0603 16 C11 -2.3267 1.1391 -0.0140 C.2 1 noname 0.0301 17 C12 -0.7689 -1.1453 0.3717 C.2 1 noname -0.0407 18 C13 -0.9369 3.7852 -0.1031 C.3 1 noname -0.0002 19 C14 -2.9203 -0.1339 -0.0420 C.2 1 noname -0.0183 20 C15 -2.1479 -1.2703 0.1455 C.2 1 noname -0.0458 21 C16 2.8230 -1.2657 1.7491 C.3 1 noname 0.0423 22 C17 -3.6731 2.5411 1.1522 C.3 1 noname 0.0424 23 H1 3.6590 1.9985 -1.8427 H 1 noname 0.0606 24 H2 2.8154 -0.4477 -1.6678 H 1 noname 0.0323 25 H3 3.8101 2.3497 0.6237 H 1 noname 0.0345 26 H4 3.8281 0.5831 0.7581 H 1 noname 0.0345 27 H5 4.5039 -2.2496 -1.8225 H 1 noname 0.0234 28 H6 3.8143 -1.1833 -3.7820 H 1 noname 0.0234 29 H7 3.2359 0.4997 -3.8177 H 1 noname 0.0234 30 H8 4.9777 0.1600 -3.6798 H 1 noname 0.0234 31 H9 4.5501 -1.4397 -0.2381 H 1 noname 0.0234 32 H10 5.7891 -1.0720 -1.4621 H 1 noname 0.0234 33 H11 5.8856 1.5687 -1.9327 H 1 noname 0.2104 34 H12 -0.2352 -1.9941 0.5302 H 1 noname 0.0630 35 H13 -0.7021 4.4367 0.7387 H 1 noname 0.0403 36 H14 -2.0096 3.5933 -0.1257 H 1 noname 0.0403 37 H15 -0.6346 4.2687 -1.0320 H 1 noname 0.0403 38 H16 -3.9405 -0.2409 -0.1836 H 1 noname 0.0650 39 H17 -2.5964 -2.1925 0.1342 H 1 noname 0.0623 40 H18 3.3119 -2.2382 1.6923 H 1 noname 0.0535 41 H19 2.1869 -1.2300 2.6335 H 1 noname 0.0535 42 H20 3.5783 -0.4824 1.8130 H 1 noname 0.0535 43 H21 -4.3910 3.3554 1.0540 H 1 noname 0.0535 44 H22 -4.1511 1.6921 1.6408 H 1 noname 0.0535 45 H23 -2.8251 2.8744 1.7504 H 1 noname 0.0535 @BOND 1 6 1 1 2 1 33 1 3 2 10 1 4 2 21 1 5 3 13 2 6 4 16 1 7 4 22 1 8 5 12 1 9 5 13 1 10 5 18 1 11 6 7 1 12 6 8 1 13 6 23 1 14 7 14 1 15 7 15 1 16 7 24 1 17 8 9 1 18 8 25 1 19 8 26 1 20 9 10 2 21 9 13 1 22 10 11 1 23 11 12 2 24 11 17 1 25 12 16 1 26 14 28 1 27 14 29 1 28 14 30 1 29 15 27 1 30 15 31 1 31 15 32 1 32 16 19 2 33 17 20 2 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 38 19 20 1 39 19 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 21 42 1 44 22 43 1 45 22 44 1 46 22 45 1 @SUBSTRUCTURE 1 noname 1