@MOLECULE 76960131 42 42 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1406 6.0054 -0.5259 O.3 1 noname -0.3949 2 O2 -0.6824 -3.4415 1.3057 O.3 1 noname -0.3949 3 O3 6.2628 2.3409 -2.1890 O.3 1 noname -0.3845 4 N1 1.7234 0.8078 -1.4265 N.3 1 noname -0.2773 5 N2 -0.0796 2.3202 -0.5695 N.3 1 noname -0.2751 6 N3 0.2768 0.0153 0.4592 N.3 1 noname -0.2751 7 C1 1.3346 2.1674 -0.9798 C.3 1 noname 0.0532 8 C2 0.9047 -0.2858 -0.8474 C.3 1 noname 0.0532 9 C3 -0.4886 1.2947 0.4329 C.3 1 noname 0.0533 10 C4 3.1335 0.5776 -1.1167 C.3 1 noname 0.0029 11 C5 -0.2834 3.6559 -0.0111 C.3 1 noname 0.0240 12 C6 -0.6165 -1.0795 0.8345 C.3 1 noname 0.0240 13 C7 3.9911 1.6171 -1.8410 C.3 1 noname -0.0167 14 C8 0.0574 4.7081 -1.0683 C.3 1 noname 0.0560 15 C9 0.1853 -2.3782 0.9412 C.3 1 noname 0.0560 16 C10 5.4668 1.3762 -1.5167 C.3 1 noname 0.0475 17 C11 7.6324 2.1173 -1.8880 C.3 1 noname 0.0356 18 H1 1.5650 2.8876 -1.7650 H 1 noname 0.0602 19 H2 1.9523 2.4150 -0.1165 H 1 noname 0.0602 20 H3 0.1353 -0.5807 -1.5609 H 1 noname 0.0602 21 H4 1.5037 -1.1883 -0.7251 H 1 noname 0.0602 22 H5 -1.5513 1.0800 0.3201 H 1 noname 0.0602 23 H6 -0.4293 1.7182 1.4354 H 1 noname 0.0602 24 H7 3.2880 0.6647 -0.0412 H 1 noname 0.0432 25 H8 3.4192 -0.4217 -1.4450 H 1 noname 0.0432 26 H9 -1.3246 3.7684 0.2910 H 1 noname 0.0455 27 H10 0.3631 3.7896 0.8563 H 1 noname 0.0455 28 H11 -1.3915 -1.1922 0.0764 H 1 noname 0.0455 29 H12 -1.0787 -0.8578 1.7964 H 1 noname 0.0455 30 H13 3.7054 2.6164 -1.5127 H 1 noname 0.0303 31 H14 3.8366 1.5299 -2.9165 H 1 noname 0.0303 32 H15 0.6475 -2.5999 -0.0207 H 1 noname 0.0576 33 H16 0.9602 -2.2655 1.6994 H 1 noname 0.0576 34 H17 -0.5890 4.5744 -1.9356 H 1 noname 0.0576 35 H18 1.0987 4.5956 -1.3704 H 1 noname 0.0576 36 H19 5.6214 1.4633 -0.4413 H 1 noname 0.0566 37 H20 5.7525 0.3768 -1.8451 H 1 noname 0.0566 38 H21 0.0777 6.6794 -1.2031 H 1 noname 0.2100 39 H22 -0.1689 -4.2734 1.3741 H 1 noname 0.2100 40 H23 8.2435 2.8579 -2.4041 H 1 noname 0.0529 41 H24 7.7870 2.2045 -0.8126 H 1 noname 0.0529 42 H25 7.9182 1.1180 -2.2164 H 1 noname 0.0529 @BOND 1 1 14 1 2 1 38 1 3 2 15 1 4 2 39 1 5 3 16 1 6 3 17 1 7 4 7 1 8 4 8 1 9 4 10 1 10 5 7 1 11 5 9 1 12 5 11 1 13 6 8 1 14 6 9 1 15 6 12 1 16 7 18 1 17 7 19 1 18 8 20 1 19 8 21 1 20 9 22 1 21 9 23 1 22 10 13 1 23 10 24 1 24 10 25 1 25 11 14 1 26 11 26 1 27 11 27 1 28 12 15 1 29 12 28 1 30 12 29 1 31 13 16 1 32 13 30 1 33 13 31 1 34 14 34 1 35 14 35 1 36 15 32 1 37 15 33 1 38 16 36 1 39 16 37 1 40 17 40 1 41 17 41 1 42 17 42 1 @SUBSTRUCTURE 1 noname 1