@MOLECULE 91667711 48 49 1 SMALL USER_CHARGES @ATOM 1 O1 -4.2679 -0.7429 -0.3562 O.2 1 noname -0.2950 2 O2 -1.3216 -0.0233 2.8849 O.3 1 noname -0.2138 3 O3 0.4581 -0.5468 1.6078 O.2 1 noname -0.2493 4 N1 -2.5433 -1.6822 0.9713 N.3 1 noname -0.0701 5 C1 -6.2248 -4.6802 -0.8920 C.3 1 noname -0.0208 6 C2 -4.8247 -2.7167 0.9578 C.3 1 noname 0.0327 7 C3 -5.2958 -5.1999 0.2455 C.3 1 noname -0.0460 8 C4 -6.4475 -3.1507 -1.0769 C.3 1 noname -0.0460 9 C5 -6.1239 -2.3037 0.1836 C.3 1 noname -0.0416 10 C6 -4.2539 -4.1685 0.7192 C.3 1 noname -0.0416 11 C7 -5.8224 -5.2572 -2.1371 C.2 1 noname -0.0851 12 C8 -3.8949 -1.6232 0.4491 C.2 1 noname 0.0424 13 C9 -6.7905 -5.4892 -3.1637 C.3 1 noname -0.0439 14 C10 -1.6877 -0.6120 0.4676 C.3 1 noname 0.1039 15 C11 -4.5478 -5.5781 -2.3402 C.2 1 noname -0.0920 16 C12 -0.9523 -1.0915 -0.8178 C.3 1 noname -0.0024 17 C13 -0.7781 -0.3886 1.7044 C.2 1 noname 0.1442 18 C14 -0.0645 -0.0753 -1.3867 C.2 1 noname -0.0540 19 C15 1.3061 -0.0936 -0.9490 C.2 1 noname -0.0566 20 C16 -0.5770 0.9499 -2.2606 C.2 1 noname -0.0566 21 C17 2.1663 0.9764 -1.3391 C.2 1 noname -0.0604 22 C18 0.2969 2.0150 -2.6482 C.2 1 noname -0.0604 23 C19 1.6427 2.0162 -2.1669 C.2 1 noname -0.0616 24 H1 -7.1965 -5.1159 -0.6594 H 1 noname 0.0348 25 H2 -4.9436 -2.5595 2.0299 H 1 noname 0.0397 26 H3 -5.9026 -5.5189 1.0929 H 1 noname 0.0273 27 H4 -4.7904 -6.1092 -0.0800 H 1 noname 0.0273 28 H5 -7.4776 -2.9679 -1.3829 H 1 noname 0.0273 29 H6 -5.7419 -2.8328 -1.8444 H 1 noname 0.0273 30 H7 -3.7777 -4.5262 1.6321 H 1 noname 0.0274 31 H8 -3.5325 -4.0770 -0.0927 H 1 noname 0.0274 32 H9 -6.9749 -2.3256 0.8644 H 1 noname 0.0274 33 H10 -6.0496 -1.2544 -0.1021 H 1 noname 0.0274 34 H11 -2.2389 -2.3630 1.5917 H 1 noname 0.1318 35 H12 -7.5568 -6.1701 -2.7933 H 1 noname 0.0276 36 H13 -7.2517 -4.5435 -3.4485 H 1 noname 0.0276 37 H14 -6.3009 -5.9306 -4.0317 H 1 noname 0.0276 38 H15 -2.2048 0.3359 0.2740 H 1 noname 0.0581 39 H16 -4.2693 -5.9776 -3.2022 H 1 noname 0.0537 40 H17 -3.8776 -5.4175 -1.6295 H 1 noname 0.0537 41 H18 -1.6861 -1.3925 -1.5654 H 1 noname 0.0337 42 H19 -0.3686 -1.9547 -0.4980 H 1 noname 0.0337 43 H20 1.6565 -0.8572 -0.3706 H 1 noname 0.0625 44 H21 -1.5400 0.9171 -2.5951 H 1 noname 0.0625 45 H22 -0.8064 0.5252 3.5127 H 1 noname 0.2213 46 H23 3.1388 0.9982 -1.0321 H 1 noname 0.0622 47 H24 -0.0355 2.7616 -3.2585 H 1 noname 0.0622 48 H25 2.2539 2.7910 -2.4248 H 1 noname 0.0622 @BOND 1 1 12 2 2 2 17 1 3 2 45 1 4 3 17 2 5 4 12 1 6 14 4 1 7 4 34 1 8 5 7 1 9 5 8 1 10 5 11 1 11 5 24 1 12 6 9 1 13 6 10 1 14 6 12 1 15 6 25 1 16 7 10 1 17 7 26 1 18 7 27 1 19 8 9 1 20 8 28 1 21 8 29 1 22 9 32 1 23 9 33 1 24 10 30 1 25 10 31 1 26 11 13 1 27 11 15 2 28 13 35 1 29 13 36 1 30 13 37 1 31 14 16 1 32 14 17 1 33 14 38 1 34 15 39 1 35 15 40 1 36 16 18 1 37 16 41 1 38 16 42 1 39 18 19 2 40 18 20 1 41 19 21 1 42 19 43 1 43 20 22 2 44 20 44 1 45 21 23 2 46 21 46 1 47 22 23 1 48 22 47 1 49 23 48 1 @SUBSTRUCTURE 1 noname 1