@MOLECULE 71587074 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 4.3255 -6.4136 -0.1557 O.3 1 noname -0.2750 2 O2 -2.7304 -4.9533 -3.9384 O.3 1 noname -0.2661 3 O3 -4.1645 -4.1616 -6.1449 O.3 1 noname -0.2651 4 N1 3.4440 -1.9364 -3.1914 N.3 1 noname -0.3003 5 N2 4.6292 -4.3131 -1.8807 N.3 1 noname -0.1221 6 N3 -0.9326 -0.5782 -6.7348 N.3 1 noname -0.0929 7 C1 4.7765 -2.4229 -3.6750 C.3 1 noname 0.0115 8 C2 2.7832 -2.5799 -1.9967 C.3 1 noname 0.0115 9 C3 5.4997 -3.3533 -2.6405 C.3 1 noname 0.0160 10 C4 3.1560 -4.0739 -1.8379 C.3 1 noname 0.0160 11 C5 2.5353 -1.8475 -4.3355 C.3 1 noname 0.0024 12 C6 1.3411 -0.9294 -4.0247 C.3 1 noname 0.0206 13 C7 0.2727 -1.1194 -4.9739 C.2 1 noname -0.0530 14 C8 4.8668 -5.5622 -2.3035 C.2 1 noname -0.0066 15 C9 -0.7537 -2.0608 -5.0303 C.2 1 noname -0.0375 16 C10 0.1471 -0.2162 -6.0245 C.2 1 noname -0.1248 17 C11 -1.4905 -1.6613 -6.1666 C.2 1 noname -0.0960 18 C12 4.7136 -6.6325 -1.4300 C.2 1 noname -0.0131 19 C13 5.2665 -5.7877 -3.6156 C.2 1 noname -0.0589 20 C14 -1.1340 -3.1886 -4.2286 C.2 1 noname 0.0033 21 C15 1.0266 0.9154 -6.3027 C.3 1 noname 0.0048 22 C16 -2.6570 -2.3468 -6.5855 C.2 1 noname -0.0043 23 C17 4.9601 -7.9283 -1.8685 C.2 1 noname -0.0349 24 C18 -2.3116 -3.8830 -4.6464 C.2 1 noname 0.0371 25 C19 5.5130 -7.0835 -4.0541 C.2 1 noname -0.0753 26 C20 -3.0575 -3.4721 -5.7962 C.2 1 noname 0.0409 27 C21 5.3598 -8.1538 -3.1806 C.2 1 noname -0.0825 28 C22 5.4706 -6.2183 0.6610 C.3 1 noname 0.0424 29 C23 -2.1314 -6.1301 -4.4604 C.3 1 noname 0.0424 30 C24 -5.2961 -3.5989 -5.4974 C.3 1 noname 0.0424 31 H1 4.6484 -2.9569 -4.6166 H 1 noname 0.0444 32 H2 5.4028 -1.5789 -3.9639 H 1 noname 0.0444 33 H3 1.7011 -2.4827 -2.0838 H 1 noname 0.0444 34 H4 3.1939 -2.0932 -1.1120 H 1 noname 0.0444 35 H5 6.0672 -2.7432 -1.9378 H 1 noname 0.0448 36 H6 6.2461 -3.9249 -3.1921 H 1 noname 0.0448 37 H7 2.6706 -4.6548 -2.6222 H 1 noname 0.0448 38 H8 2.7319 -4.5002 -0.9288 H 1 noname 0.0448 39 H9 2.1717 -2.8433 -4.5890 H 1 noname 0.0434 40 H10 3.0581 -1.4642 -5.2117 H 1 noname 0.0434 41 H11 0.9750 -1.1372 -3.0193 H 1 noname 0.0330 42 H12 1.7340 0.0853 -4.0889 H 1 noname 0.0330 43 H13 -1.2584 -0.1299 -7.5310 H 1 noname 0.1524 44 H14 5.3789 -5.0023 -4.2566 H 1 noname 0.0640 45 H15 -0.5970 -3.4771 -3.4108 H 1 noname 0.0658 46 H16 0.4499 1.8399 -6.2721 H 1 noname 0.0293 47 H17 1.4702 0.7964 -7.2912 H 1 noname 0.0293 48 H18 1.8163 0.9549 -5.5524 H 1 noname 0.0293 49 H19 -3.1849 -2.0536 -7.4076 H 1 noname 0.0671 50 H20 4.8477 -8.7137 -1.2275 H 1 noname 0.0650 51 H21 5.8063 -7.2489 -5.0169 H 1 noname 0.0623 52 H22 5.5406 -9.1046 -3.5024 H 1 noname 0.0623 53 H23 5.1572 -6.0415 1.6899 H 1 noname 0.0535 54 H24 6.0323 -5.3571 0.2992 H 1 noname 0.0535 55 H25 6.1012 -7.1064 0.6209 H 1 noname 0.0535 56 H26 -2.4696 -6.9943 -3.8887 H 1 noname 0.0535 57 H27 -2.4178 -6.2509 -5.5052 H 1 noname 0.0535 58 H28 -1.0468 -6.0485 -4.3882 H 1 noname 0.0535 59 H29 -6.1900 -4.1556 -5.7790 H 1 noname 0.0535 60 H30 -5.4067 -2.5573 -5.7991 H 1 noname 0.0535 61 H31 -5.1603 -3.6519 -4.4172 H 1 noname 0.0535 @BOND 1 1 18 1 2 1 28 1 3 2 24 1 4 2 29 1 5 3 26 1 6 3 30 1 7 4 7 1 8 4 8 1 9 4 11 1 10 5 9 1 11 5 10 1 12 5 14 1 13 6 16 1 14 6 17 1 15 6 43 1 16 7 9 1 17 7 31 1 18 7 32 1 19 8 10 1 20 8 33 1 21 8 34 1 22 9 35 1 23 9 36 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 39 1 28 11 40 1 29 12 13 1 30 12 41 1 31 12 42 1 32 13 15 1 33 13 16 2 34 14 18 1 35 14 19 2 36 15 17 1 37 15 20 2 38 16 21 1 39 17 22 2 40 18 23 2 41 19 25 1 42 19 44 1 43 20 24 1 44 20 45 1 45 21 46 1 46 21 47 1 47 21 48 1 48 22 26 1 49 22 49 1 50 23 27 1 51 23 50 1 52 24 26 2 53 25 27 2 54 25 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 30 61 1 @SUBSTRUCTURE 1 noname 1