@MOLECULE DB00854 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 2.9979 -0.8176 -6.2206 O.3 1 noname -0.2869 2 C1 3.0994 -0.2487 -5.0005 C.2 1 noname -0.0085 3 C2 1.9812 0.3897 -4.4148 C.2 1 noname -0.0328 4 C3 4.3276 -0.2853 -4.2934 C.2 1 noname -0.0387 5 C4 2.0745 0.9640 -3.0879 C.2 1 noname -0.0455 6 C5 4.4999 0.2972 -3.0037 C.2 1 noname -0.0534 7 C6 3.3706 0.9348 -2.4008 C.2 1 noname -0.0672 8 C7 0.8721 1.6310 -2.4236 C.3 1 noname 0.0260 9 C8 3.5865 1.5962 -1.0612 C.3 1 noname 0.0138 10 C9 1.0970 1.6138 -0.8429 C.3 1 noname -0.0156 11 C10 0.7827 3.1206 -2.9370 C.3 1 noname -0.0303 12 C11 -0.5141 0.9429 -2.8186 C.3 1 noname -0.0431 13 C12 2.3779 2.4234 -0.4867 C.3 1 noname 0.0170 14 C13 -0.2021 1.7954 -0.0083 C.3 1 noname -0.0481 15 C14 1.9417 4.0424 -2.4380 C.3 1 noname -0.0009 16 C15 -1.0953 -0.0556 -1.7753 C.3 1 noname -0.0524 17 N1 2.2795 3.8293 -0.9974 N.3 1 noname -0.3026 18 C16 -1.2110 0.6516 -0.3853 C.3 1 noname -0.0529 19 C17 3.5078 4.5528 -0.6727 C.3 1 noname -0.0130 20 H1 3.0055 -1.7732 -6.1297 H 1 noname 0.2181 21 H2 1.0523 0.4389 -4.9831 H 1 noname 0.0653 22 H3 5.1767 -0.7830 -4.7619 H 1 noname 0.0650 23 H4 5.4632 0.2564 -2.4954 H 1 noname 0.0626 24 H5 3.7411 0.7672 -0.3707 H 1 noname 0.0332 25 H6 4.3872 2.3142 -1.2387 H 1 noname 0.0332 26 H7 1.3361 0.6220 -0.4592 H 1 noname 0.0328 27 H8 0.8943 3.0709 -4.0201 H 1 noname 0.0289 28 H9 -0.1273 3.5331 -2.5012 H 1 noname 0.0289 29 H10 -1.2445 1.7502 -2.8711 H 1 noname 0.0276 30 H11 -0.3067 0.3373 -3.7009 H 1 noname 0.0276 31 H12 2.5046 2.5945 0.5823 H 1 noname 0.0473 32 H13 0.0728 1.6487 1.0363 H 1 noname 0.0270 33 H14 -0.6508 2.7363 -0.3267 H 1 noname 0.0270 34 H15 2.8366 3.7498 -2.9871 H 1 noname 0.0430 35 H16 1.5771 5.0680 -2.4968 H 1 noname 0.0430 36 H17 -2.1104 -0.2889 -2.0967 H 1 noname 0.0267 37 H18 -0.3619 -0.8542 -1.6636 H 1 noname 0.0267 38 H19 -1.0150 -0.1389 0.3392 H 1 noname 0.0267 39 H20 -2.1852 1.1400 -0.4088 H 1 noname 0.0267 40 H21 3.6163 4.6168 0.4100 H 1 noname 0.0394 41 H22 4.3630 4.0237 -1.0930 H 1 noname 0.0394 42 H23 3.4596 5.5574 -1.0930 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 8 11 1 12 8 12 1 13 9 13 1 14 10 14 1 15 10 13 1 16 11 15 1 17 12 16 1 18 13 17 1 19 14 18 1 20 15 17 1 21 16 18 1 22 17 19 1 23 1 20 1 24 3 21 1 25 4 22 1 26 6 23 1 27 9 24 1 28 9 25 1 29 10 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 14 33 1 37 15 34 1 38 15 35 1 39 16 36 1 40 16 37 1 41 18 38 1 42 18 39 1 43 19 40 1 44 19 41 1 45 19 42 1 @SUBSTRUCTURE 1 noname 1