@MOLECULE 222585 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 4.9185 3.1097 7.3596 S.3 1 noname -0.1605 2 C1 4.1312 2.2019 6.1037 C.2 1 noname 0.1055 3 C2 4.7145 2.0161 8.7328 C.2 1 noname 0.0503 4 N1 3.8072 1.0395 6.7387 N.2 1 noname -0.2001 5 N2 3.8943 2.6288 4.8355 N.3 1 noname -0.0796 6 C3 4.1218 0.9206 8.0798 C.2 1 noname 0.0377 7 C4 3.2556 1.7153 3.9891 C.2 1 noname 0.1295 8 O1 3.2277 0.4954 4.2603 O.2 1 noname -0.2524 9 N3 2.6416 2.2177 2.8148 N.3 1 noname -0.1225 10 C5 2.0293 1.4488 1.8868 C.2 1 noname -0.0042 11 C6 1.9854 2.0228 0.5752 C.2 1 noname -0.0219 12 C7 1.5517 0.1235 2.1724 C.2 1 noname -0.0219 13 C8 1.5265 1.2208 -0.5036 C.2 1 noname -0.0128 14 C9 1.0997 -0.6582 1.0988 C.2 1 noname -0.0128 15 C10 1.1032 -0.1220 -0.2342 C.2 1 noname -0.0182 16 C11 0.6227 -0.9772 -1.2583 C.2 1 noname 0.0657 17 N4 0.2369 -2.2547 -0.9635 N.2 1 noname -0.2275 18 N5 0.4782 -0.5739 -2.5604 N.2 1 noname -0.2523 19 C12 -0.2930 -3.1066 -1.8752 C.2 1 noname 0.0592 20 C13 -0.0124 -1.3798 -3.5462 C.2 1 noname 0.0292 21 N6 -0.7479 -4.2799 -1.3627 N.3 1 noname -0.0869 22 C14 -0.4217 -2.6997 -3.2324 C.2 1 noname 0.0139 23 C15 0.0867 -5.4659 -1.3783 C.3 1 noname 0.0282 24 C16 -1.9960 -4.2283 -0.6296 C.3 1 noname 0.0282 25 S2 -1.0482 -3.7657 -4.4424 S.3 1 noname -0.0998 26 C17 -0.0019 -6.2778 -0.0436 C.3 1 noname 0.0599 27 C18 -1.7003 -4.5890 0.8584 C.3 1 noname 0.0599 28 C19 -2.8350 -3.5733 -4.5446 C.3 1 noname -0.0134 29 O2 -0.6029 -5.5397 1.0695 O.3 1 noname -0.3786 30 H1 4.9199 2.0171 9.8032 H 1 noname 0.0756 31 H2 4.1718 3.5551 4.5439 H 1 noname 0.1409 32 H3 3.9089 -0.0095 8.6068 H 1 noname 0.0848 33 H4 2.6402 3.2093 2.6227 H 1 noname 0.1385 34 H5 2.2962 3.0529 0.4008 H 1 noname 0.0639 35 H6 1.5328 -0.2811 3.1843 H 1 noname 0.0639 36 H7 1.4997 1.6265 -1.5149 H 1 noname 0.0630 37 H8 0.7496 -1.6710 1.2982 H 1 noname 0.0630 38 H9 -0.0756 -0.9796 -4.5581 H 1 noname 0.0853 39 H10 -0.3317 -6.0882 -2.1693 H 1 noname 0.0459 40 H11 1.1049 -5.0864 -1.4644 H 1 noname 0.0459 41 H12 -2.3221 -3.1891 -0.6711 H 1 noname 0.0459 42 H13 -2.6222 -5.0133 -1.0536 H 1 noname 0.0459 43 H14 -0.6854 -7.1083 -0.2203 H 1 noname 0.0580 44 H15 1.0207 -6.4728 0.2796 H 1 noname 0.0580 45 H16 -1.3587 -3.6730 1.3405 H 1 noname 0.0580 46 H17 -2.5815 -5.1076 1.2358 H 1 noname 0.0580 47 H18 -3.2537 -3.5282 -3.5392 H 1 noname 0.0347 48 H19 -3.0713 -2.6527 -5.0782 H 1 noname 0.0347 49 H20 -3.2619 -4.4224 -5.0782 H 1 noname 0.0347 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 14 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 1 23 19 22 2 24 20 22 1 25 21 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 29 1 33 3 30 1 34 5 31 1 35 6 32 1 36 9 33 1 37 11 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 20 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 28 48 1 52 28 49 1 @SUBSTRUCTURE 1 noname 1