@MOLECULE 117587575 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 4.0081 0.7162 -0.6816 O.3 1 noname -0.2139 2 O2 2.5426 1.1585 0.8592 O.2 1 noname -0.2495 3 O3 3.5261 -1.6580 4.4702 O.3 1 noname -0.3919 4 N1 -1.3047 0.0587 -0.5528 N.3 1 noname -0.0757 5 N2 3.9352 -1.9387 0.6879 N.3 1 noname -0.3191 6 C1 -0.3109 0.2675 1.4488 C.2 1 noname -0.0276 7 C2 0.3286 -0.7728 0.7407 C.2 1 noname -0.0298 8 C3 1.5208 -1.5992 1.0868 C.3 1 noname -0.0011 9 C4 -0.1101 0.8771 2.7196 C.2 1 noname -0.0313 10 C5 -1.3270 0.7339 0.6028 C.2 1 noname -0.0870 11 C6 -0.3037 -0.8283 -0.5024 C.2 1 noname -0.1054 12 C7 2.7645 -1.1881 0.2510 C.3 1 noname 0.0954 13 C8 0.9326 0.4729 3.6875 C.3 1 noname -0.0087 14 C9 -0.9918 1.9119 3.1076 C.2 1 noname -0.0479 15 C10 -2.1882 1.7885 0.9896 C.2 1 noname -0.0434 16 C11 -2.0119 2.3692 2.2603 C.2 1 noname -0.0492 17 C12 0.5494 -0.7121 4.4415 C.2 1 noname -0.0693 18 C13 3.0958 0.2571 0.1936 C.2 1 noname 0.1439 19 C14 1.3372 -1.3889 5.3031 C.2 1 noname -0.0612 20 C15 2.7347 -1.1146 5.5217 C.3 1 noname 0.0640 21 C16 0.8573 -2.4829 6.1016 C.3 1 noname -0.0417 22 H1 1.2714 -2.6553 0.9236 H 1 noname 0.0338 23 H2 1.7865 -1.5391 2.1386 H 1 noname 0.0338 24 H3 -0.0389 -1.4375 -1.2734 H 1 noname 0.0792 25 H4 2.5841 -1.4847 -0.7673 H 1 noname 0.0575 26 H5 -1.8962 0.2034 -1.3181 H 1 noname 0.1522 27 H6 1.1211 1.2853 4.3977 H 1 noname 0.0359 28 H7 1.8676 0.3359 3.1546 H 1 noname 0.0359 29 H8 -0.9120 2.3405 4.0281 H 1 noname 0.0625 30 H9 -2.9307 2.1344 0.3675 H 1 noname 0.0642 31 H10 -2.6325 3.1267 2.5772 H 1 noname 0.0623 32 H11 -0.3913 -1.0206 4.3107 H 1 noname 0.0579 33 H12 4.1160 -1.7437 1.6747 H 1 noname 0.1191 34 H13 3.7645 -2.9387 0.5639 H 1 noname 0.1191 35 H14 3.0458 -1.5485 6.4720 H 1 noname 0.0611 36 H15 2.8978 -0.0376 5.4817 H 1 noname 0.0611 37 H16 0.0490 -2.1357 6.7452 H 1 noname 0.0277 38 H17 0.4881 -3.2743 5.4494 H 1 noname 0.0277 39 H18 1.6709 -2.8684 6.7161 H 1 noname 0.0277 40 H19 4.1510 1.6828 -0.7327 H 1 noname 0.2213 41 H20 4.4714 -1.4610 4.6375 H 1 noname 0.2104 @BOND 1 1 18 1 2 1 40 1 3 2 18 2 4 3 20 1 5 3 41 1 6 4 10 1 7 4 11 1 8 4 26 1 9 12 5 1 10 5 33 1 11 5 34 1 12 6 7 1 13 6 9 2 14 6 10 1 15 7 8 1 16 7 11 2 17 8 12 1 18 8 22 1 19 8 23 1 20 9 13 1 21 9 14 1 22 10 15 2 23 11 24 1 24 12 18 1 25 12 25 1 26 13 17 1 27 13 27 1 28 13 28 1 29 14 16 2 30 14 29 1 31 15 16 1 32 15 30 1 33 16 31 1 34 17 19 2 35 17 32 1 36 19 20 1 37 19 21 1 38 20 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 21 39 1 @SUBSTRUCTURE 1 noname 1