@MOLECULE 72710776 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5777 3.6204 -0.5704 O.2 1 noname -0.2861 2 O2 -0.0773 6.8159 -0.5179 O.2 1 noname -0.2863 3 N1 0.6861 -0.0863 0.1939 N.3 1 noname -0.0473 4 N2 4.7189 -1.6612 -0.5182 N.3 1 noname -0.3301 5 N3 -1.0473 5.0306 -1.7854 N.3 1 noname 0.0784 6 C1 2.9942 -0.0146 0.0175 C.3 1 noname -0.0076 7 C2 2.3394 1.2324 -0.5795 C.3 1 noname 0.0238 8 C3 1.7997 -0.9746 0.2253 C.3 1 noname -0.0554 9 C4 0.9771 1.1784 -0.0798 C.2 1 noname -0.0726 10 C5 -0.1202 2.0518 -0.0335 C.2 1 noname -0.0174 11 C6 -0.6460 -0.2035 0.2418 C.2 1 noname -0.0869 12 C7 -1.1777 1.1210 0.1529 C.2 1 noname -0.0251 13 C8 4.0371 -0.4646 -1.0088 C.3 1 noname -0.0029 14 C9 -0.1743 3.4619 -0.3036 C.2 1 noname 0.0649 15 C10 -1.4629 -1.3735 0.2659 C.2 1 noname -0.0442 16 C11 -2.6014 1.3040 0.1588 C.2 1 noname -0.0370 17 C12 0.6661 4.5213 -0.2201 C.2 1 noname 0.0582 18 C13 -1.4180 3.9921 -0.8525 C.2 1 noname 0.0706 19 C14 -2.8712 -1.1628 0.2125 C.2 1 noname -0.0510 20 C15 -3.4336 0.1495 0.1724 C.2 1 noname -0.0535 21 C16 -0.1516 5.6035 -0.8128 C.2 1 noname 0.0689 22 C17 2.0272 4.7851 0.2353 C.2 1 noname -0.0351 23 C18 2.9305 3.8156 0.8144 C.2 1 noname -0.0344 24 C19 2.5809 6.1241 0.0786 C.2 1 noname -0.0344 25 C20 4.3234 4.0760 1.0626 C.2 1 noname -0.0538 26 C21 3.9234 6.4664 0.3410 C.2 1 noname -0.0538 27 C22 4.7777 5.4025 0.7871 C.2 1 noname -0.0485 28 H1 3.4853 0.2142 0.9731 H 1 noname 0.0335 29 H2 2.3311 1.1533 -1.6666 H 1 noname 0.0333 30 H3 2.8434 2.1710 -0.3491 H 1 noname 0.0333 31 H4 1.7377 -1.6649 -0.6160 H 1 noname 0.0476 32 H5 1.8433 -1.5858 1.1268 H 1 noname 0.0476 33 H6 3.5431 -0.6897 -1.9540 H 1 noname 0.0429 34 H7 4.7653 0.3322 -1.1602 H 1 noname 0.0429 35 H8 -1.0606 -2.3093 0.3185 H 1 noname 0.0642 36 H9 -3.0072 2.2398 0.1533 H 1 noname 0.0629 37 H10 5.4151 -1.9616 -1.2034 H 1 noname 0.1184 38 H11 4.0361 -2.4083 -0.3762 H 1 noname 0.1184 39 H12 -3.4941 -1.9705 0.2026 H 1 noname 0.0623 40 H13 -4.4473 0.2610 0.1533 H 1 noname 0.0622 41 H14 -1.2987 5.2520 -2.6957 H 1 noname 0.1407 42 H15 2.5600 2.8976 1.0602 H 1 noname 0.0629 43 H16 1.9555 6.8631 -0.2424 H 1 noname 0.0629 44 H17 4.9517 3.3541 1.4154 H 1 noname 0.0622 45 H18 4.2688 7.4185 0.2205 H 1 noname 0.0622 46 H19 5.7690 5.6058 0.9151 H 1 noname 0.0622 @BOND 1 1 18 2 2 2 21 2 3 3 8 1 4 3 9 1 5 3 11 1 6 4 13 1 7 4 37 1 8 4 38 1 9 5 18 1 10 5 21 1 11 5 41 1 12 6 7 1 13 6 8 1 14 6 13 1 15 6 28 1 16 7 9 1 17 7 29 1 18 7 30 1 19 8 31 1 20 8 32 1 21 9 10 2 22 10 12 1 23 10 14 1 24 11 12 1 25 11 15 2 26 12 16 2 27 13 33 1 28 13 34 1 29 14 17 2 30 14 18 1 31 15 19 1 32 15 35 1 33 16 20 1 34 16 36 1 35 17 21 1 36 17 22 1 37 19 20 2 38 19 39 1 39 20 40 1 40 22 23 2 41 22 24 1 42 23 25 1 43 23 42 1 44 24 26 2 45 24 43 1 46 25 27 2 47 25 44 1 48 26 27 1 49 26 45 1 50 27 46 1 @SUBSTRUCTURE 1 noname 1