@MOLECULE 70675172 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2050 -2.3290 2.7844 O.2 1 noname -0.2615 2 N1 0.4561 -2.8674 0.6147 N.3 1 noname -0.0895 3 N2 -0.7245 -0.5058 -0.1432 N.3 1 noname 0.0412 4 N3 -0.1165 -1.2333 -1.0160 N.2 1 noname -0.2446 5 N4 -0.1961 -3.4747 -2.8503 N.3 1 noname -0.0884 6 N5 -2.2206 -4.2637 -3.5999 N.2 1 noname -0.2619 7 N6 -3.6878 -5.4722 -2.2436 N.2 1 noname -0.2627 8 N7 -3.1404 -5.8946 0.0043 N.3 1 noname -0.1051 9 N8 -2.5382 -0.0910 4.0616 N.1 1 noname -0.1806 10 N9 0.4087 -6.7226 -1.1316 N.1 1 noname -0.1775 11 C1 0.8837 -3.1516 -1.9660 C.3 1 noname 0.0654 12 C2 0.4578 -2.4342 -0.7177 C.2 1 noname 0.0779 13 C3 -0.8335 -0.8771 1.1387 C.2 1 noname 0.0187 14 C4 -0.1683 -2.0572 1.5598 C.2 1 noname 0.1233 15 C5 1.9214 -2.3569 -2.7861 C.3 1 noname -0.0425 16 C6 0.9711 -4.1193 0.9988 C.2 1 noname -0.0163 17 C7 -1.6569 0.0507 1.7778 C.2 1 noname 0.0586 18 C8 -1.3366 0.6628 -0.3696 C.2 1 noname -0.0359 19 C9 -1.9636 1.0179 0.8180 C.2 1 noname 0.0137 20 C10 -1.2639 -4.2952 -2.6476 C.2 1 noname 0.0752 21 C11 2.2566 -4.5819 0.6236 C.2 1 noname -0.0263 22 C12 0.1920 -5.0200 1.7750 C.2 1 noname -0.0263 23 C13 2.6635 -5.9178 0.8394 C.2 1 noname -0.0517 24 C14 0.6081 -6.3394 2.0435 C.2 1 noname -0.0517 25 C15 -1.4522 -5.2148 -1.5897 C.2 1 noname 0.0275 26 C16 1.8117 -6.8193 1.5017 C.2 1 noname -0.0544 27 C17 -2.1111 -0.0072 2.9979 C.1 1 noname 0.0804 28 C18 -2.7806 -5.5181 -1.2384 C.2 1 noname 0.0741 29 C19 -3.3732 -4.9524 -3.4580 C.2 1 noname 0.0542 30 C20 -0.4807 -6.0038 -1.2839 C.1 1 noname 0.0827 31 H1 1.3577 -4.0825 -1.7313 H 1 noname 0.0545 32 H2 2.7630 -2.0906 -2.1467 H 1 noname 0.0251 33 H3 1.4594 -1.4496 -3.1752 H 1 noname 0.0251 34 H4 2.2749 -2.9692 -3.6157 H 1 noname 0.0251 35 H5 -0.4877 -2.6725 -3.3112 H 1 noname 0.1304 36 H6 -1.3431 1.1742 -1.2564 H 1 noname 0.0813 37 H7 -2.5517 1.8383 0.9461 H 1 noname 0.0651 38 H8 2.9111 -3.9411 0.1806 H 1 noname 0.0639 39 H9 -0.7076 -4.7344 2.1625 H 1 noname 0.0639 40 H10 3.5754 -6.2511 0.5198 H 1 noname 0.0623 41 H11 0.0280 -6.9624 2.6134 H 1 noname 0.0623 42 H12 2.0722 -7.8111 1.6068 H 1 noname 0.0622 43 H13 -3.9886 -5.0431 -4.2532 H 1 noname 0.1062 44 H14 -4.0879 -6.1022 0.0177 H 1 noname 0.1258 45 H15 -2.9589 -5.1726 0.6262 H 1 noname 0.1258 @BOND 1 1 14 2 2 2 12 1 3 2 14 1 4 2 16 1 5 3 4 1 6 3 13 1 7 3 18 1 8 4 12 2 9 11 5 1 10 5 20 1 11 5 35 1 12 6 20 2 13 6 29 1 14 7 28 1 15 7 29 2 16 8 28 1 17 8 44 1 18 8 45 1 19 9 27 3 20 10 30 3 21 11 12 1 22 11 15 1 23 11 31 1 24 13 14 1 25 13 17 2 26 15 32 1 27 15 33 1 28 15 34 1 29 16 21 2 30 16 22 1 31 17 19 1 32 17 27 1 33 18 19 2 34 18 36 1 35 19 37 1 36 20 25 1 37 21 23 1 38 21 38 1 39 22 24 2 40 22 39 1 41 23 26 2 42 23 40 1 43 24 26 1 44 24 41 1 45 25 28 2 46 25 30 1 47 26 42 1 48 29 43 1 @SUBSTRUCTURE 1 noname 1