@MOLECULE 50394847 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 7.8631 1.1427 -0.9399 O.2 1 noname -0.2910 2 C1 7.1384 1.1610 0.0784 C.2 1 noname -0.0331 3 N1 5.8384 0.8510 -0.0187 N.3 1 noname -0.0604 4 N2 7.6616 1.4906 1.2672 N.3 1 noname -0.0660 5 C2 4.9875 0.8800 1.2195 C.3 1 noname 0.0199 6 C3 5.2777 0.4866 -1.3555 C.3 1 noname 0.0199 7 C4 8.7510 2.3831 1.3350 C.3 1 noname -0.0048 8 C5 7.1227 0.9448 2.4504 C.3 1 noname -0.0048 9 C6 3.5810 0.2384 1.0602 C.3 1 noname 0.0120 10 C7 3.7996 0.9095 -1.4646 C.3 1 noname 0.0120 11 N3 2.9731 0.4214 -0.2960 N.3 1 noname -0.2964 12 C8 2.1709 -0.7804 -0.6104 C.3 1 noname 0.0251 13 C9 1.2566 -0.5348 -1.7352 C.2 1 noname -0.0294 14 C10 1.4502 -1.2085 -2.9530 C.2 1 noname 0.0174 15 C11 0.2038 0.3949 -1.5822 C.2 1 noname 0.0031 16 N4 0.6190 -0.9137 -3.9884 N.2 1 noname -0.2456 17 C12 -0.6314 0.7524 -2.6646 C.2 1 noname 0.0130 18 C13 -0.3754 0.0317 -3.8867 C.2 1 noname 0.0633 19 C14 -1.5841 1.8188 -2.5281 C.2 1 noname 0.0827 20 N5 -0.8764 0.4264 -5.0801 N.3 1 noname 0.0131 21 N6 -2.3726 2.2015 -3.5803 N.2 1 noname -0.2172 22 N7 -1.7274 2.4869 -1.3292 N.2 1 noname -0.2386 23 C15 -0.2712 1.4034 -5.8393 C.2 1 noname -0.0101 24 C16 -3.3409 3.1580 -3.4390 C.2 1 noname 0.0964 25 C17 -2.6874 3.4391 -1.1598 C.2 1 noname 0.0686 26 C18 -0.8646 1.7566 -7.0772 C.2 1 noname 0.0077 27 C19 0.9250 2.1011 -5.4537 C.2 1 noname -0.0265 28 N8 -3.4934 3.7438 -2.2178 N.2 1 noname -0.2274 29 N9 -4.1177 3.5092 -4.4728 N.3 1 noname -0.0771 30 C20 -2.8496 4.1170 0.1231 C.3 1 noname 0.0696 31 N10 -0.2681 2.7392 -7.8361 N.2 1 noname -0.2277 32 C21 1.5276 3.1100 -6.2429 C.2 1 noname 0.0028 33 C22 0.8816 3.4121 -7.4681 C.2 1 noname 0.0326 34 O2 1.3923 4.3623 -8.2798 O.3 1 noname -0.2487 35 C23 0.8304 5.6227 -7.9451 C.3 1 noname 0.0440 36 H1 5.5232 0.2659 1.9434 H 1 noname 0.0449 37 H2 4.8196 1.9381 1.4206 H 1 noname 0.0449 38 H3 5.8332 1.0772 -2.0840 H 1 noname 0.0449 39 H4 5.3026 -0.6021 -1.4037 H 1 noname 0.0449 40 H5 8.9936 2.5818 2.3789 H 1 noname 0.0399 41 H6 9.6149 1.9403 0.8392 H 1 noname 0.0399 42 H7 8.4868 3.3172 0.8392 H 1 noname 0.0399 43 H8 7.1487 -0.1434 2.3932 H 1 noname 0.0399 44 H9 7.7113 1.2780 3.3051 H 1 noname 0.0399 45 H10 6.0915 1.2780 2.5673 H 1 noname 0.0399 46 H11 3.7185 -0.8378 1.1656 H 1 noname 0.0444 47 H12 2.9187 0.7725 1.7414 H 1 noname 0.0444 48 H13 3.7837 1.9977 -1.4053 H 1 noname 0.0444 49 H14 3.3974 0.4056 -2.3435 H 1 noname 0.0444 50 H15 2.8739 -1.5415 -0.9490 H 1 noname 0.0481 51 H16 1.5414 -0.9682 0.2594 H 1 noname 0.0481 52 H17 2.2358 -1.9511 -3.0928 H 1 noname 0.0843 53 H18 0.0319 0.8473 -0.6055 H 1 noname 0.0635 54 H19 -1.7206 -0.0180 -5.4114 H 1 noname 0.1358 55 H20 -1.7723 1.2763 -7.4426 H 1 noname 0.0857 56 H21 1.4034 1.8502 -4.5070 H 1 noname 0.0641 57 H22 -5.1098 3.6415 -4.3370 H 1 noname 0.1273 58 H23 -3.7113 3.6415 -5.3879 H 1 noname 0.1273 59 H24 -2.9498 3.3755 0.9157 H 1 noname 0.0312 60 H25 -1.9771 4.7408 0.3173 H 1 noname 0.0312 61 H26 -3.7430 4.7408 0.0940 H 1 noname 0.0312 62 H27 2.4352 3.6238 -5.9261 H 1 noname 0.0667 63 H28 0.7853 5.7240 -6.8607 H 1 noname 0.0535 64 H29 1.4502 6.4182 -8.3588 H 1 noname 0.0535 65 H30 -0.1756 5.6935 -8.3588 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 8 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 10 48 1 52 10 49 1 53 12 50 1 54 12 51 1 55 14 52 1 56 15 53 1 57 20 54 1 58 26 55 1 59 27 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 30 61 1 65 32 62 1 66 35 63 1 67 35 64 1 68 35 65 1 @SUBSTRUCTURE 1 noname 1