@MOLECULE 119524 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 2.1566 -2.9266 -3.1616 O.3 1 noname -0.3811 2 C1 2.1384 -3.8549 -2.0197 C.3 1 noname 0.0492 3 C2 1.9447 -1.4970 -2.9535 C.3 1 noname 0.0492 4 C3 2.2260 -3.2132 -0.5749 C.3 1 noname -0.0024 5 C4 0.9799 -1.2155 -1.7762 C.3 1 noname -0.0024 6 C5 1.5585 -1.8097 -0.4542 C.3 1 noname 0.0704 7 O2 2.4203 -0.8846 0.2367 O.3 1 noname -0.2351 8 C6 1.6777 0.2090 0.6302 C.2 1 noname 0.0749 9 N1 1.5408 1.2669 -0.2301 N.2 1 noname -0.2016 10 C7 0.9541 0.2222 1.8325 C.2 1 noname 0.0162 11 C8 0.6320 2.2655 -0.0630 C.2 1 noname 0.0598 12 C9 -0.0228 1.2544 2.0102 C.2 1 noname 0.0646 13 C10 1.2814 -0.6557 2.8699 C.2 1 noname 0.0040 14 N2 -0.1600 2.2170 1.0439 N.2 1 noname -0.2290 15 C11 -0.7846 1.3595 3.2011 C.2 1 noname -0.0004 16 C12 0.7536 -0.3874 4.1748 C.2 1 noname -0.0276 17 C13 -0.3574 0.5282 4.2752 C.2 1 noname -0.0178 18 C14 1.5136 -0.8885 5.3263 C.2 1 noname -0.0206 19 C15 1.1235 -0.4857 6.6465 C.2 1 noname 0.0107 20 C16 2.7307 -1.6857 5.1980 C.2 1 noname -0.0266 21 C17 1.9163 -0.8897 7.7381 C.2 1 noname 0.0438 22 C18 3.5407 -2.0977 6.2789 C.2 1 noname 0.0021 23 N3 1.7486 -0.6634 9.0412 N.2 1 noname -0.2007 24 C19 3.0657 -1.6695 7.5415 C.2 1 noname 0.0271 25 C20 2.7598 -1.3035 9.6633 C.2 1 noname 0.1318 26 O3 3.5707 -1.9209 8.7634 O.3 1 noname -0.3546 27 N4 2.9409 -1.3276 10.9908 N.3 1 noname -0.0643 28 H1 1.1607 -4.3315 -2.0912 H 1 noname 0.0567 29 H2 3.0441 -4.4462 -2.1544 H 1 noname 0.0567 30 H3 2.9213 -1.1028 -2.6728 H 1 noname 0.0567 31 H4 1.4563 -1.1467 -3.8628 H 1 noname 0.0567 32 H5 1.6489 -3.8661 0.0799 H 1 noname 0.0317 33 H6 3.2861 -3.0477 -0.3828 H 1 noname 0.0317 34 H7 0.9535 -0.1332 -1.6497 H 1 noname 0.0317 35 H8 0.0615 -1.7616 -1.9913 H 1 noname 0.0317 36 H9 0.7074 -1.9135 0.2188 H 1 noname 0.0610 37 H10 0.5419 3.0739 -0.7886 H 1 noname 0.1062 38 H11 1.9220 -1.5146 2.6696 H 1 noname 0.0637 39 H12 -1.6384 2.0319 3.2851 H 1 noname 0.0645 40 H13 -0.9048 0.5956 5.2153 H 1 noname 0.0629 41 H14 0.2342 0.1208 6.8183 H 1 noname 0.0652 42 H15 3.0637 -2.0007 4.2091 H 1 noname 0.0630 43 H16 4.4466 -2.6902 6.1507 H 1 noname 0.0651 44 H17 3.8758 -1.3368 11.3728 H 1 noname 0.1278 45 H18 2.1425 -1.3368 11.6093 H 1 noname 0.1278 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 12 15 2 16 12 14 1 17 13 16 1 18 15 17 1 19 16 18 1 20 16 17 2 21 18 19 2 22 18 20 1 23 19 21 1 24 20 22 2 25 21 23 1 26 21 24 2 27 22 24 1 28 23 25 2 29 24 26 1 30 25 27 1 31 25 26 1 32 2 28 1 33 2 29 1 34 3 30 1 35 3 31 1 36 4 32 1 37 4 33 1 38 5 34 1 39 5 35 1 40 6 36 1 41 11 37 1 42 13 38 1 43 15 39 1 44 17 40 1 45 19 41 1 46 20 42 1 47 22 43 1 48 27 44 1 49 27 45 1 @SUBSTRUCTURE 1 noname 1