@MOLECULE 50394166 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 7.6426 2.8877 -2.8154 S 1 noname -0.1188 2 O1 7.6897 3.6631 -1.4280 O.2 1 noname -0.1987 3 O2 7.5895 1.3216 -2.5457 O.2 1 noname -0.1987 4 N1 6.2328 3.3696 -3.6986 N.3 1 noname -0.0033 5 C1 9.0574 3.2666 -3.7361 C.2 1 noname 0.0184 6 C2 5.0464 3.1748 -2.8668 C.3 1 noname 0.0019 7 C3 9.0228 3.1971 -5.1239 C.2 1 noname 0.0168 8 C4 10.2288 3.6406 -3.0880 C.2 1 noname -0.0071 9 C5 10.1595 3.5015 -5.8636 C.2 1 noname -0.0049 10 C6 11.3656 3.9451 -3.8277 C.2 1 noname -0.0368 11 N2 10.1261 3.4345 -7.2015 N.3 1 noname 0.0324 12 C7 11.3309 3.8755 -5.2156 C.2 1 noname -0.0247 13 C8 11.3261 3.7681 -7.6956 C.2 1 noname 0.0890 14 N3 12.3103 2.8468 -7.9192 N.2 1 noname -0.2202 15 N4 11.6577 5.0565 -8.0139 N.2 1 noname -0.2331 16 C9 13.5585 3.1728 -8.4239 C.2 1 noname 0.0290 17 C10 12.8662 5.4796 -8.5169 C.2 1 noname 0.0128 18 C11 14.5324 2.1240 -8.6290 C.2 1 noname -0.0078 19 C12 13.8866 4.5433 -8.7377 C.2 1 noname -0.0161 20 C13 14.5029 0.9765 -7.7611 C.2 1 noname 0.0068 21 C14 15.5049 2.2502 -9.6944 C.2 1 noname -0.0061 22 C15 15.4679 -0.0374 -7.9704 C.2 1 noname 0.0237 23 C16 16.4576 1.2304 -9.8676 C.2 1 noname 0.0070 24 N5 16.3717 0.1589 -8.9964 N.2 1 noname -0.2392 25 C17 15.5045 -1.1796 -7.1791 C.2 1 noname -0.0295 26 C18 16.4659 -2.1561 -7.4121 C.2 1 noname -0.0260 27 C19 14.5796 -1.3454 -6.1547 C.2 1 noname -0.0260 28 C20 16.5025 -3.2983 -6.6208 C.2 1 noname -0.0265 29 C21 14.6162 -2.4875 -5.3634 C.2 1 noname -0.0265 30 C22 15.5776 -3.4640 -5.5964 C.2 1 noname -0.0119 31 N6 15.6129 -4.5651 -4.8336 N.3 1 noname -0.1358 32 C23 16.0577 -5.7208 -5.3454 C.2 1 noname 0.0374 33 O3 16.0906 -6.7480 -4.6338 O.2 1 noname -0.2749 34 N7 16.4672 -5.7755 -6.6201 N.3 1 noname -0.0607 35 C24 16.9352 -6.9916 -7.1587 C.3 1 noname -0.0076 36 H1 6.1114 3.7377 -4.6312 H 1 noname 0.1439 37 H2 5.3285 3.2211 -1.8149 H 1 noname 0.0406 38 H3 4.3189 3.9572 -3.0826 H 1 noname 0.0406 39 H4 4.6073 2.2008 -3.0826 H 1 noname 0.0406 40 H5 8.1042 2.9038 -5.6321 H 1 noname 0.0656 41 H6 10.2560 3.6952 -1.9997 H 1 noname 0.0639 42 H7 12.2842 4.2384 -3.3195 H 1 noname 0.0623 43 H8 9.3209 3.1729 -7.7524 H 1 noname 0.1373 44 H9 12.2223 4.1143 -5.7956 H 1 noname 0.0639 45 H10 13.0125 6.5371 -8.7364 H 1 noname 0.0841 46 H11 14.8573 4.8559 -9.1225 H 1 noname 0.0661 47 H12 13.7666 0.8777 -6.9635 H 1 noname 0.0652 48 H13 15.5199 3.1101 -10.3640 H 1 noname 0.0645 49 H14 17.2256 1.2687 -10.6401 H 1 noname 0.0839 50 H15 17.1912 -2.0261 -8.2154 H 1 noname 0.0630 51 H16 13.8257 -0.5797 -5.9720 H 1 noname 0.0630 52 H17 17.2564 -4.0640 -6.8035 H 1 noname 0.0639 53 H18 13.8909 -2.6175 -4.5602 H 1 noname 0.0639 54 H19 15.3042 -4.5239 -3.8728 H 1 noname 0.1384 55 H20 16.4243 -4.9232 -7.1603 H 1 noname 0.1320 56 H21 17.1968 -7.6713 -6.3478 H 1 noname 0.0397 57 H22 16.1548 -7.4415 -7.7724 H 1 noname 0.0397 58 H23 17.8160 -6.8022 -7.7724 H 1 noname 0.0397 @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 7 9 1 9 8 10 2 10 9 11 1 11 9 12 2 12 10 12 1 13 11 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 24 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 31 32 1 36 32 33 2 37 32 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 8 41 1 45 10 42 1 46 11 43 1 47 12 44 1 48 17 45 1 49 19 46 1 50 20 47 1 51 21 48 1 52 23 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 31 54 1 58 34 55 1 59 35 56 1 60 35 57 1 61 35 58 1 @SUBSTRUCTURE 1 noname 1