@MOLECULE 127373 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2386 -1.2092 -3.1895 O.2 1 noname -0.2521 2 C1 -2.3782 -0.3125 -3.3241 C.2 1 noname 0.1285 3 N1 -1.2304 -0.4435 -4.0497 N.3 1 noname -0.0976 4 N2 -2.4591 0.9156 -2.7715 N.3 1 noname -0.1089 5 C2 -0.5677 0.7303 -3.9448 C.2 1 noname 0.0647 6 C3 -0.7912 -1.5704 -4.8454 C.3 1 noname 0.0238 7 C4 -1.3328 1.5527 -3.1116 C.2 1 noname 0.0525 8 C5 0.6422 1.2016 -4.5105 C.2 1 noname 0.0539 9 C6 0.3069 -2.4503 -4.1393 C.3 1 noname -0.0341 10 C7 -1.9135 -2.3602 -5.6047 C.3 1 noname -0.0341 11 C8 -0.8893 2.8287 -2.7132 C.2 1 noname 0.0367 12 N3 1.3789 0.5356 -5.4397 N.2 1 noname -0.2168 13 C9 1.0796 2.4966 -4.0868 C.2 1 noname 0.0271 14 C10 0.1854 -4.0001 -4.2887 C.3 1 noname -0.0252 15 C11 -2.4117 -3.5950 -4.7997 C.3 1 noname -0.0252 16 N4 0.3213 3.2310 -3.2104 N.2 1 noname -0.2301 17 C12 2.5236 1.0660 -5.9787 C.2 1 noname 0.0260 18 C13 2.2683 3.0409 -4.6027 C.2 1 noname 0.0048 19 C14 -1.2756 -4.5607 -4.3327 C.3 1 noname 0.0578 20 C15 3.2177 0.3256 -6.9568 C.2 1 noname -0.0106 21 C16 3.0021 2.3250 -5.5530 C.2 1 noname -0.0018 22 O2 -1.3034 -5.7291 -5.1450 O.3 1 noname -0.3757 23 C17 3.1698 -1.1122 -6.9272 C.2 1 noname 0.0294 24 C18 3.9749 0.9890 -7.9930 C.2 1 noname -0.0064 25 C19 -0.4333 -6.7079 -4.5963 C.3 1 noname 0.0702 26 N5 3.8681 -1.7854 -7.9038 N.2 1 noname -0.2195 27 C20 4.6928 0.2669 -8.9829 C.2 1 noname 0.0114 28 C21 -0.4631 -7.9639 -5.4695 C.3 1 noname 0.0666 29 C22 4.6020 -1.1472 -8.8931 C.2 1 noname 0.0652 30 O3 0.4070 -8.9427 -4.9207 O.3 1 noname -0.3938 31 O4 5.2546 -1.8991 -9.8048 O.3 1 noname -0.2437 32 C23 4.4024 -2.1436 -10.9141 C.3 1 noname 0.0440 33 H1 -3.2148 1.2855 -2.2127 H 1 noname 0.1386 34 H2 -0.3006 -0.9959 -5.6312 H 1 noname 0.0476 35 H3 1.2430 -2.1930 -4.6348 H 1 noname 0.0284 36 H4 0.1845 -2.2606 -3.0730 H 1 noname 0.0284 37 H5 -2.7662 -1.6854 -5.6794 H 1 noname 0.0284 38 H6 -1.4513 -2.7566 -6.5087 H 1 noname 0.0284 39 H7 -1.4590 3.4776 -2.0480 H 1 noname 0.0857 40 H8 0.6163 -4.2322 -5.2627 H 1 noname 0.0293 41 H9 0.6297 -4.4143 -3.3836 H 1 noname 0.0293 42 H10 -2.8530 -3.1927 -3.8878 H 1 noname 0.0293 43 H11 -3.0242 -4.1706 -5.4936 H 1 noname 0.0293 44 H12 2.6204 4.0161 -4.2666 H 1 noname 0.0646 45 H13 -1.5210 -4.8563 -3.3126 H 1 noname 0.0602 46 H14 3.9272 2.7395 -5.9534 H 1 noname 0.0646 47 H15 2.6156 -1.6800 -6.1798 H 1 noname 0.0847 48 H16 4.0058 2.0780 -8.0293 H 1 noname 0.0631 49 H17 0.5658 -6.2768 -4.6590 H 1 noname 0.0590 50 H18 -0.8572 -6.9620 -3.6248 H 1 noname 0.0590 51 H19 5.2742 0.7643 -9.7592 H 1 noname 0.0667 52 H20 -1.4623 -8.3951 -5.4068 H 1 noname 0.0587 53 H21 -0.0392 -7.7098 -6.4410 H 1 noname 0.0587 54 H22 0.3707 -8.9019 -3.9623 H 1 noname 0.2101 55 H23 4.2921 -3.2184 -11.0576 H 1 noname 0.0535 56 H24 3.4247 -1.6999 -10.7258 H 1 noname 0.0535 57 H25 4.8362 -1.6999 -11.8102 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 6 10 1 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 1 15 10 15 1 16 11 16 2 17 12 17 1 18 13 18 2 19 13 16 1 20 19 14 1 21 15 19 1 22 17 20 1 23 17 21 2 24 18 21 1 25 19 22 1 26 20 23 2 27 20 24 1 28 22 25 1 29 23 26 1 30 24 27 2 31 25 28 1 32 26 29 2 33 27 29 1 34 28 30 1 35 29 31 1 36 31 32 1 37 4 33 1 38 6 34 1 39 9 35 1 40 9 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 14 40 1 45 14 41 1 46 15 42 1 47 15 43 1 48 18 44 1 49 19 45 1 50 21 46 1 51 23 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 30 54 1 59 32 55 1 60 32 56 1 61 32 57 1 @SUBSTRUCTURE 1 noname 1