@MOLECULE 50358206 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 1.8630 -0.0110 0.0020 S.3 1 noname -0.2208 2 C1 0.1201 0.0945 0.1755 C.2 1 noname 0.0046 3 C2 2.0668 1.6957 -0.3786 C.2 1 noname 0.0325 4 C3 -0.8837 -0.8694 0.3572 C.2 1 noname 0.0737 5 C4 -0.2142 1.4450 0.0103 C.2 1 noname 0.0867 6 C5 0.8269 2.3439 -0.2681 C.2 1 noname 0.0418 7 C6 3.3696 2.3595 -0.5096 C.3 1 noname 0.0333 8 N1 -2.1614 -0.4007 0.4178 N.2 1 noname -0.2276 9 N2 -0.7156 -2.2149 0.3701 N.3 1 noname -0.0828 10 N3 -1.5130 1.8149 0.0696 N.2 1 noname -0.2364 11 C7 0.6419 3.7837 -0.4244 C.3 1 noname 0.0207 12 N4 4.1587 2.2512 0.7331 N.3 1 noname -0.2956 13 C8 -2.5082 0.9066 0.2775 C.2 1 noname 0.0803 14 C9 -0.3763 -2.9125 1.5932 C.3 1 noname 0.0282 15 C10 -1.0671 -2.9112 -0.8445 C.3 1 noname 0.0282 16 C11 5.5875 2.6504 0.4758 C.3 1 noname 0.0119 17 C12 3.3472 2.8018 1.8906 C.3 1 noname 0.0119 18 C13 -3.8729 1.3081 0.3242 C.2 1 noname 0.0076 19 C14 -1.1571 -4.2612 1.7422 C.3 1 noname 0.0599 20 C15 -2.2361 -3.8949 -0.5344 C.3 1 noname 0.0599 21 C16 6.1714 3.2511 1.7848 C.3 1 noname 0.0187 22 C17 3.8201 4.2211 2.2051 C.3 1 noname 0.0187 23 C18 -4.2614 2.6649 0.1484 C.2 1 noname 0.0471 24 C19 -4.9316 0.3840 0.5502 C.2 1 noname 0.0471 25 O1 -2.2994 -4.4004 0.8391 O.3 1 noname -0.3786 26 N5 5.2854 4.2581 2.4754 N.3 1 noname -0.0629 27 N6 -5.5767 3.0403 0.2021 N.2 1 noname -0.2252 28 N7 -6.2367 0.7994 0.5972 N.2 1 noname -0.2252 29 C20 5.8044 5.1659 3.3134 C.2 1 noname 0.0510 30 C21 -6.5621 2.1174 0.4260 C.2 1 noname 0.0970 31 O2 5.0577 5.9940 3.8783 O.2 1 noname -0.2893 32 C22 7.2421 5.1878 3.5666 C.3 1 noname 0.0762 33 N8 -7.8440 2.5040 0.4776 N.3 1 noname -0.0784 34 N9 7.4894 4.9720 4.9913 N.3 1 noname -0.3205 35 C23 7.9193 4.0795 2.7578 C.3 1 noname -0.0414 36 H1 3.9181 1.8070 -1.2725 H 1 noname 0.0489 37 H2 3.1591 3.4197 -0.6501 H 1 noname 0.0489 38 H3 0.5818 4.2511 0.5584 H 1 noname 0.0281 39 H4 1.4856 4.2008 -0.9742 H 1 noname 0.0281 40 H5 -0.2799 3.9740 -0.9742 H 1 noname 0.0281 41 H6 0.6816 -3.1539 1.4902 H 1 noname 0.0459 42 H7 -0.7089 -2.2494 2.3918 H 1 noname 0.0459 43 H8 -1.4376 -2.1451 -1.5256 H 1 noname 0.0459 44 H9 -0.1886 -3.4988 -1.1111 H 1 noname 0.0459 45 H10 6.1324 1.7303 0.2649 H 1 noname 0.0444 46 H11 5.5568 3.4479 -0.2666 H 1 noname 0.0444 47 H12 2.3173 2.8794 1.5424 H 1 noname 0.0444 48 H13 3.5840 2.1877 2.7594 H 1 noname 0.0444 49 H14 -0.4766 -5.0584 1.4431 H 1 noname 0.0580 50 H15 -1.5978 -4.2662 2.7391 H 1 noname 0.0580 51 H16 -3.1598 -3.3284 -0.6522 H 1 noname 0.0580 52 H17 -2.0624 -4.7857 -1.1380 H 1 noname 0.0580 53 H18 6.2569 2.4221 2.4873 H 1 noname 0.0449 54 H19 7.0596 3.8110 1.4918 H 1 noname 0.0449 55 H20 3.6679 4.8119 1.3018 H 1 noname 0.0449 56 H21 3.3369 4.5155 3.1368 H 1 noname 0.0449 57 H22 -3.5235 3.4462 -0.0344 H 1 noname 0.0848 58 H23 -4.7361 -0.6788 0.6923 H 1 noname 0.0848 59 H24 7.6188 6.1754 3.3004 H 1 noname 0.0556 60 H25 -8.0747 3.4871 0.4970 H 1 noname 0.1273 61 H26 -8.5797 1.8122 0.4970 H 1 noname 0.1273 62 H27 8.4366 4.8974 5.3338 H 1 noname 0.1191 63 H28 6.7130 4.8974 5.6330 H 1 noname 0.1191 64 H29 8.3634 3.3528 3.4381 H 1 noname 0.0251 65 H30 7.1791 3.5841 2.1296 H 1 noname 0.0251 66 H31 8.6980 4.5122 2.1296 H 1 noname 0.0251 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 1 13 8 13 2 14 9 14 1 15 9 15 1 16 10 13 1 17 12 16 1 18 12 17 1 19 13 18 1 20 14 19 1 21 15 20 1 22 16 21 1 23 17 22 1 24 18 23 2 25 18 24 1 26 19 25 1 27 20 25 1 28 21 26 1 29 22 26 1 30 23 27 1 31 24 28 2 32 26 29 1 33 27 30 2 34 28 30 1 35 29 31 2 36 32 29 1 37 30 33 1 38 32 34 1 39 32 35 1 40 7 36 1 41 7 37 1 42 11 38 1 43 11 39 1 44 11 40 1 45 14 41 1 46 14 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 17 47 1 52 17 48 1 53 19 49 1 54 19 50 1 55 20 51 1 56 20 52 1 57 21 53 1 58 21 54 1 59 22 55 1 60 22 56 1 61 23 57 1 62 24 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @SUBSTRUCTURE 1 noname 1