@MOLECULE 174751 67 71 1 SMALL USER_CHARGES @ATOM 1 S1 3.3942 2.7989 -1.9706 S 1 noname -0.0833 2 O1 4.4709 2.6388 -3.1295 O.2 1 noname -0.1929 3 O2 2.0475 2.0669 -2.3934 O.2 1 noname -0.1929 4 N1 3.9861 2.1101 -0.5572 N.3 1 noname 0.1343 5 C1 3.0783 4.4790 -1.7050 C.2 1 noname 0.0174 6 C2 3.9019 0.7754 -0.6415 C.2 1 noname 0.1047 7 C3 4.1268 5.3475 -1.4247 C.2 1 noname 0.0077 8 C4 1.7760 4.9604 -1.7718 C.2 1 noname 0.0044 9 N2 3.1664 0.0604 0.2470 N.2 1 noname -0.2076 10 N3 4.5494 0.0906 -1.6189 N.2 1 noname -0.2145 11 C5 3.8730 6.6973 -1.2113 C.2 1 noname -0.0336 12 C6 1.5223 6.3102 -1.5583 C.2 1 noname -0.0381 13 C7 3.0671 -1.2994 0.1919 C.2 1 noname 0.0558 14 C8 4.5025 -1.2781 -1.7682 C.2 1 noname 0.0613 15 C9 2.5707 7.1787 -1.2781 C.2 1 noname -0.0344 16 C10 4.9743 7.6095 -0.9170 C.3 1 noname 0.0002 17 N4 2.3227 -1.9579 1.1359 N.2 1 noname -0.2037 18 C11 3.7365 -2.0471 -0.8434 C.2 1 noname 0.0039 19 N5 5.1558 -1.7878 -2.8689 N.3 1 noname -0.0850 20 C12 2.1649 -3.3218 1.1445 C.2 1 noname 0.0302 21 C13 3.5631 -3.4607 -0.8539 C.2 1 noname -0.0114 22 C14 6.4678 -2.4028 -2.7718 C.3 1 noname 0.0365 23 C15 4.5073 -1.6297 -4.1427 C.3 1 noname 0.0284 24 C16 1.4031 -3.9275 2.1370 C.2 1 noname -0.0382 25 C17 2.7783 -4.1109 0.1420 C.2 1 noname -0.0097 26 C18 7.4177 -1.9417 -3.9323 C.3 1 noname 0.0625 27 C19 6.3212 -3.9253 -2.8072 C.3 1 noname -0.0469 28 C20 5.4329 -0.8058 -5.0799 C.3 1 noname 0.0599 29 C21 1.3217 -3.3514 3.3994 C.2 1 noname -0.0113 30 C22 0.7228 -5.1091 1.8671 C.2 1 noname -0.0221 31 O3 6.8818 -0.9386 -4.8502 O.3 1 noname -0.3783 32 C23 0.5600 -3.9570 4.3919 C.2 1 noname -0.0052 33 C24 -0.0390 -5.7148 2.8596 C.2 1 noname -0.0188 34 C25 -0.1204 -5.1387 4.1220 C.2 1 noname 0.0214 35 C26 0.4745 -3.3519 5.7179 C.3 1 noname 0.0708 36 O4 -0.8602 -5.7269 5.0860 O.3 1 noname -0.2736 37 O5 -0.8801 -3.0424 6.0104 O.3 1 noname -0.3914 38 C27 -0.0504 -6.6379 5.8145 C.3 1 noname 0.0423 39 H1 4.3729 2.4796 0.2995 H 1 noname 0.1538 40 H2 5.1480 4.9700 -1.3723 H 1 noname 0.0642 41 H3 0.9538 4.2793 -1.9915 H 1 noname 0.0639 42 H4 0.5011 6.6877 -1.6107 H 1 noname 0.0623 43 H5 2.3717 8.2372 -1.1108 H 1 noname 0.0625 44 H6 5.0888 7.7044 0.1628 H 1 noname 0.0279 45 H7 5.8959 7.2172 -1.3470 H 1 noname 0.0279 46 H8 4.7604 8.5880 -1.3470 H 1 noname 0.0279 47 H9 4.0380 -4.0536 -1.6356 H 1 noname 0.0632 48 H10 6.8476 -2.0693 -1.8061 H 1 noname 0.0492 49 H11 4.4173 -2.6359 -4.5519 H 1 noname 0.0459 50 H12 3.6124 -1.0400 -3.9440 H 1 noname 0.0459 51 H13 2.6495 -5.1933 0.1370 H 1 noname 0.0645 52 H14 8.2641 -1.4398 -3.4635 H 1 noname 0.0582 53 H15 7.5834 -2.8127 -4.5662 H 1 noname 0.0582 54 H16 6.2841 -4.3106 -1.7882 H 1 noname 0.0247 55 H17 5.4016 -4.1898 -3.3293 H 1 noname 0.0247 56 H18 7.1734 -4.3603 -3.3293 H 1 noname 0.0247 57 H19 5.2841 -1.2024 -6.0842 H 1 noname 0.0580 58 H20 5.2244 0.2437 -4.8720 H 1 noname 0.0580 59 H21 1.8552 -2.4247 3.6110 H 1 noname 0.0634 60 H22 0.7866 -5.5609 0.8772 H 1 noname 0.0630 61 H23 -0.5725 -6.6414 2.6480 H 1 noname 0.0650 62 H24 0.7777 -4.1105 6.4396 H 1 noname 0.0615 63 H25 1.0031 -2.3998 5.6734 H 1 noname 0.0615 64 H26 -1.0036 -3.0142 6.9621 H 1 noname 0.2105 65 H27 -0.1935 -6.4769 6.8830 H 1 noname 0.0535 66 H28 -0.3332 -7.6593 5.5598 H 1 noname 0.0535 67 H29 0.9971 -6.4768 5.5598 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 11 16 1 16 12 15 1 17 13 17 2 18 13 18 1 19 14 19 1 20 14 18 1 21 17 20 1 22 18 21 2 23 22 19 1 24 19 23 1 25 20 24 1 26 20 25 2 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 1 31 24 29 2 32 24 30 1 33 26 31 1 34 28 31 1 35 29 32 1 36 30 33 2 37 32 34 2 38 32 35 1 39 33 34 1 40 34 36 1 41 35 37 1 42 36 38 1 43 4 39 1 44 7 40 1 45 8 41 1 46 12 42 1 47 15 43 1 48 16 44 1 49 16 45 1 50 16 46 1 51 21 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 30 60 1 65 33 61 1 66 35 62 1 67 35 63 1 68 37 64 1 69 38 65 1 70 38 66 1 71 38 67 1 @SUBSTRUCTURE 1 noname 1