@MOLECULE 174323 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 6.9036 3.2109 3.4032 S 1 noname -0.0311 2 O1 7.2770 4.5805 2.6871 O.2 1 noname -0.1967 3 O2 6.7345 3.4581 4.9647 O.2 1 noname -0.1967 4 C1 5.4202 2.6050 2.7512 C.2 1 noname 0.0205 5 C2 8.2160 2.0109 3.1244 C.3 1 noname 0.0505 6 C3 4.6462 3.4660 1.9110 C.2 1 noname 0.0201 7 C4 5.0303 1.2690 3.0797 C.2 1 noname 0.0201 8 C5 3.4208 2.9638 1.3836 C.2 1 noname -0.0113 9 C6 3.8061 0.7822 2.5385 C.2 1 noname -0.0113 10 C7 2.9817 1.6226 1.6936 C.2 1 noname 0.0033 11 C8 1.7235 1.1897 1.1744 C.2 1 noname 0.0306 12 N1 1.2384 1.7218 -0.0055 N.2 1 noname -0.2012 13 C9 0.9082 0.2480 1.8861 C.2 1 noname -0.0073 14 C10 0.0255 1.4201 -0.5400 C.2 1 noname 0.0517 15 C11 -0.3324 -0.1146 1.3672 C.2 1 noname -0.0130 16 N2 -0.4463 2.0286 -1.6724 N.2 1 noname -0.2299 17 C12 -0.7713 0.4670 0.1491 C.2 1 noname -0.0090 18 C13 -1.6766 1.7311 -2.1998 C.2 1 noname 0.0954 19 C14 -2.0166 0.1817 -0.4324 C.2 1 noname 0.0569 20 N3 -2.4044 0.8029 -1.5550 N.2 1 noname -0.2365 21 N4 -2.2913 2.2850 -3.2924 N.3 1 noname -0.0528 22 N5 -2.9410 -0.5850 0.1034 N.3 1 noname -0.0852 23 C15 -2.2760 3.7268 -3.4660 C.3 1 noname 0.0380 24 C16 -3.1064 1.4351 -4.1614 C.3 1 noname 0.0299 25 C17 -2.9743 -1.9872 -0.1811 C.3 1 noname 0.0365 26 C18 -3.9743 0.1276 0.7777 C.3 1 noname 0.0284 27 C19 -3.6881 4.2946 -3.8267 C.3 1 noname 0.0625 28 C20 -1.3044 4.1709 -4.5716 C.3 1 noname -0.0468 29 C21 -4.5732 1.9580 -4.2120 C.3 1 noname 0.0600 30 C22 -4.4466 -2.5339 -0.2401 C.3 1 noname 0.0625 31 C23 -2.1918 -2.7445 0.8937 C.3 1 noname -0.0469 32 C24 -5.3019 -0.1510 -0.0050 C.3 1 noname 0.0599 33 O3 -4.7778 3.3258 -3.7366 O.3 1 noname -0.3783 34 O4 -5.4926 -1.5303 -0.4872 O.3 1 noname -0.3783 35 H1 8.5984 1.6613 4.0834 H 1 noname 0.0430 36 H2 7.8216 1.1656 2.5605 H 1 noname 0.0430 37 H3 9.0227 2.4792 2.5605 H 1 noname 0.0430 38 H4 4.9809 4.4771 1.6791 H 1 noname 0.0639 39 H5 5.6472 0.6411 3.7226 H 1 noname 0.0639 40 H6 2.8183 3.6066 0.7418 H 1 noname 0.0630 41 H7 3.4989 -0.2372 2.7718 H 1 noname 0.0630 42 H8 1.2335 -0.1949 2.8275 H 1 noname 0.0645 43 H9 -0.9467 -0.8381 1.9030 H 1 noname 0.0632 44 H10 -1.9302 4.0531 -2.4852 H 1 noname 0.0493 45 H11 -2.6809 1.5465 -5.1587 H 1 noname 0.0459 46 H12 -3.1203 0.4568 -3.6809 H 1 noname 0.0459 47 H13 -2.4843 -2.0607 -1.1520 H 1 noname 0.0492 48 H14 -4.0479 -0.3231 1.7674 H 1 noname 0.0459 49 H15 -3.7211 1.1829 0.6769 H 1 noname 0.0459 50 H16 -3.9313 5.0440 -3.0734 H 1 noname 0.0582 51 H17 -3.6600 4.5707 -4.8808 H 1 noname 0.0582 52 H18 -0.8788 3.2920 -5.0559 H 1 noname 0.0247 53 H19 -1.8412 4.7678 -5.3089 H 1 noname 0.0247 54 H20 -0.5042 4.7678 -4.1339 H 1 noname 0.0247 55 H21 -4.8548 1.9972 -5.2643 H 1 noname 0.0580 56 H22 -5.1474 1.3459 -3.5166 H 1 noname 0.0580 57 H23 -4.5020 -3.1930 -1.1065 H 1 noname 0.0582 58 H24 -4.6782 -2.9188 0.7531 H 1 noname 0.0582 59 H25 -2.5247 -2.4223 1.8803 H 1 noname 0.0247 60 H26 -2.3654 -3.8149 0.7832 H 1 noname 0.0247 61 H27 -1.1277 -2.5357 0.7832 H 1 noname 0.0247 62 H28 -6.1171 -0.0023 0.7031 H 1 noname 0.0580 63 H29 -5.2562 0.4450 -0.9165 H 1 noname 0.0580 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 22 1 24 19 20 1 25 23 21 1 26 21 24 1 27 25 22 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 1 34 26 32 1 35 27 33 1 36 29 33 1 37 30 34 1 38 32 34 1 39 5 35 1 40 5 36 1 41 5 37 1 42 6 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 13 42 1 47 15 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 @SUBSTRUCTURE 1 noname 1