@MOLECULE 178323 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 8.8713 2.7337 -7.0513 O.2 1 noname -0.2883 2 C1 7.7325 3.0293 -7.4913 C.2 1 noname 0.0383 3 N1 6.6094 2.4164 -7.0039 N.3 1 noname -0.0608 4 C2 7.5795 4.0057 -8.5065 C.2 1 noname 0.0419 5 C3 5.8406 3.0238 -5.9695 C.3 1 noname 0.0353 6 C4 6.2377 1.1035 -7.4102 C.3 1 noname 0.0034 7 C5 6.7724 5.1251 -8.1682 C.2 1 noname 0.1075 8 C6 8.1141 3.9221 -9.8451 C.2 1 noname 0.0738 9 C7 5.2360 4.3871 -6.3492 C.3 1 noname 0.0843 10 C8 5.1410 1.0258 -8.4870 C.3 1 noname -0.0519 11 O2 6.2072 5.3219 -6.9150 O.3 1 noname -0.2253 12 N2 6.5538 6.0849 -9.1073 N.2 1 noname -0.2070 13 N3 7.8279 4.9617 -10.6700 N.2 1 noname -0.2357 14 C9 8.8722 2.8467 -10.4646 C.2 1 noname -0.0291 15 C10 4.8162 4.9812 -4.9973 C.3 1 noname -0.0342 16 C11 3.9240 4.1762 -7.1377 C.3 1 noname -0.0342 17 C12 7.0575 6.0416 -10.3758 C.2 1 noname 0.1040 18 C13 9.8449 3.0860 -11.5102 C.2 1 noname -0.0205 19 C14 8.6487 1.5129 -9.9905 C.2 1 noname -0.0205 20 N4 6.8165 6.9747 -11.3658 N.3 1 noname -0.0527 21 C15 10.7552 2.0459 -11.8769 C.2 1 noname -0.0269 22 C16 9.5308 0.4599 -10.3244 C.2 1 noname -0.0269 23 C17 5.4744 7.5471 -11.5097 C.3 1 noname 0.0325 24 C18 7.9097 7.2906 -12.2947 C.3 1 noname 0.0325 25 C19 10.6380 0.7996 -11.1658 C.2 1 noname -0.0073 26 C20 5.2216 8.1368 -12.9519 C.3 1 noname 0.0713 27 C21 7.4033 7.8855 -13.6581 C.3 1 noname 0.0713 28 N5 11.6620 -0.0885 -11.2530 N.3 1 noname -0.1382 29 O3 6.0508 7.4267 -13.9067 O.3 1 noname -0.3721 30 C22 5.7463 9.5791 -13.1109 C.3 1 noname -0.0229 31 C23 7.2050 9.4101 -13.5888 C.3 1 noname -0.0229 32 C24 12.3647 -0.7388 -10.2539 C.2 1 noname 0.1286 33 O4 13.1340 -1.6222 -10.6838 O.2 1 noname -0.2762 34 C25 12.2936 -0.6319 -8.7698 C.3 1 noname 0.0187 35 C26 12.2635 0.7451 -8.0971 C.3 1 noname -0.0571 36 H1 5.0105 2.3351 -5.8128 H 1 noname 0.0465 37 H2 6.5599 3.2013 -5.1699 H 1 noname 0.0465 38 H3 7.1479 0.6995 -7.8532 H 1 noname 0.0433 39 H4 5.8271 0.6562 -6.5049 H 1 noname 0.0433 40 H5 4.1648 0.9566 -8.0071 H 1 noname 0.0243 41 H6 5.1778 1.9206 -9.1083 H 1 noname 0.0243 42 H7 5.3036 0.1451 -9.1083 H 1 noname 0.0243 43 H8 4.5988 4.1742 -4.2976 H 1 noname 0.0260 44 H9 5.6257 5.5956 -4.6033 H 1 noname 0.0260 45 H10 3.9258 5.5956 -5.1312 H 1 noname 0.0260 46 H11 3.0977 4.0433 -6.4393 H 1 noname 0.0260 47 H12 3.7331 5.0469 -7.7650 H 1 noname 0.0260 48 H13 4.0156 3.2895 -7.7650 H 1 noname 0.0260 49 H14 9.8918 4.0479 -12.0208 H 1 noname 0.0630 50 H15 7.7866 1.2938 -9.3606 H 1 noname 0.0630 51 H16 11.5002 2.1954 -12.6583 H 1 noname 0.0639 52 H17 9.3671 -0.5526 -9.9553 H 1 noname 0.0639 53 H18 4.7972 6.7032 -11.3778 H 1 noname 0.0462 54 H19 5.4509 8.3798 -10.8067 H 1 noname 0.0462 55 H20 8.4825 8.0711 -11.7939 H 1 noname 0.0462 56 H21 8.3742 6.3291 -12.5137 H 1 noname 0.0462 57 H22 4.1577 8.0426 -13.1693 H 1 noname 0.0616 58 H23 8.0942 7.5739 -14.4415 H 1 noname 0.0616 59 H24 11.9423 -0.2960 -12.2009 H 1 noname 0.1370 60 H25 5.1839 10.0516 -13.9162 H 1 noname 0.0294 61 H26 5.7700 10.0361 -12.1216 H 1 noname 0.0294 62 H27 7.8610 9.7972 -12.8092 H 1 noname 0.0294 63 H28 7.2738 9.8024 -14.6034 H 1 noname 0.0294 64 H29 11.3359 -1.0895 -8.5218 H 1 noname 0.0358 65 H30 13.2216 -1.0926 -8.4313 H 1 noname 0.0358 66 H31 12.2662 0.6206 -7.0142 H 1 noname 0.0235 67 H32 13.1412 1.3164 -8.3994 H 1 noname 0.0235 68 H33 11.3617 1.2775 -8.3994 H 1 noname 0.0235 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 5 36 1 41 5 37 1 42 6 38 1 43 6 39 1 44 10 40 1 45 10 41 1 46 10 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 16 48 1 53 18 49 1 54 19 50 1 55 21 51 1 56 22 52 1 57 23 53 1 58 23 54 1 59 24 55 1 60 24 56 1 61 26 57 1 62 27 58 1 63 28 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 34 64 1 69 34 65 1 70 35 66 1 71 35 67 1 72 35 68 1 @SUBSTRUCTURE 1 noname 1