@MOLECULE 92135632 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 0.2897 -2.9873 -0.1091 S.3 1 noname -0.1139 2 N1 -4.3990 -2.2622 -3.8460 N.3 1 noname -0.3090 3 C1 -1.5969 -0.4076 -0.6338 C.2 1 noname -0.0310 4 C2 -0.3836 0.3479 -0.2598 C.2 1 noname -0.0329 5 C3 -2.0892 -1.4865 0.2263 C.2 1 noname -0.0213 6 C4 0.9592 -0.1599 -0.0477 C.2 1 noname -0.0358 7 C5 -3.4194 -0.8365 -2.1205 C.3 1 noname -0.0213 8 C6 -2.2448 -0.1070 -1.7558 C.2 1 noname -0.0524 9 C7 -1.3124 -2.6575 0.5129 C.2 1 noname -0.0250 10 C8 1.4076 -1.5617 0.1126 C.3 1 noname 0.0238 11 C9 -3.1981 -1.5164 -3.4732 C.3 1 noname 0.0011 12 C10 -3.4120 -1.3500 0.7232 C.2 1 noname -0.0471 13 C11 -0.6212 1.7563 -0.2902 C.2 1 noname -0.0450 14 C12 -3.9483 -2.4049 1.5313 C.2 1 noname -0.0541 15 C13 2.0668 0.7430 0.0270 C.2 1 noname -0.0496 16 C14 -1.8599 -3.7055 1.3096 C.2 1 noname -0.0377 17 C15 -3.1816 -3.5761 1.8254 C.2 1 noname -0.0600 18 C16 0.4904 2.6341 -0.2029 C.2 1 noname -0.0568 19 C17 1.8209 2.1380 -0.0687 C.2 1 noname -0.0581 20 C18 -5.3020 -2.2819 2.0643 C.3 1 noname -0.0019 21 C19 -4.1875 -2.9119 -5.1385 C.3 1 noname -0.0136 22 C20 -4.6777 -3.2764 -2.8306 C.3 1 noname -0.0136 23 H1 -4.2646 -0.1519 -2.1920 H 1 noname 0.0323 24 H2 -3.6272 -1.5926 -1.3635 H 1 noname 0.0323 25 H3 -1.9138 0.6217 -2.3385 H 1 noname 0.0583 26 H4 1.9462 -1.6654 1.0545 H 1 noname 0.0434 27 H5 2.2416 -1.6926 -0.5769 H 1 noname 0.0434 28 H6 -2.9903 -0.7603 -4.2302 H 1 noname 0.0433 29 H7 -2.3528 -2.2010 -3.4017 H 1 noname 0.0433 30 H8 -3.9671 -0.5213 0.5101 H 1 noname 0.0632 31 H9 -1.5694 2.1231 -0.3728 H 1 noname 0.0629 32 H10 3.0164 0.3905 0.1469 H 1 noname 0.0626 33 H11 -1.3098 -4.5411 1.5086 H 1 noname 0.0634 34 H12 -3.5800 -4.3166 2.4027 H 1 noname 0.0625 35 H13 0.3345 3.6415 -0.2369 H 1 noname 0.0622 36 H14 2.6034 2.7918 -0.0412 H 1 noname 0.0622 37 H15 -6.0096 -2.1874 1.2406 H 1 noname 0.0279 38 H16 -5.5435 -3.1684 2.6507 H 1 noname 0.0279 39 H17 -5.3635 -1.3982 2.6994 H 1 noname 0.0279 40 H18 -5.0829 -3.4679 -5.4165 H 1 noname 0.0394 41 H19 -3.9797 -2.1558 -5.8956 H 1 noname 0.0394 42 H20 -3.3423 -3.5964 -5.0671 H 1 noname 0.0394 43 H21 -5.5731 -3.8324 -3.1086 H 1 noname 0.0394 44 H22 -4.8354 -2.7920 -1.8669 H 1 noname 0.0394 45 H23 -3.8325 -3.9609 -2.7591 H 1 noname 0.0394 @BOND 1 1 9 1 2 1 10 1 3 2 11 1 4 2 21 1 5 2 22 1 6 3 4 1 7 3 5 1 8 3 8 2 9 4 6 1 10 4 13 2 11 5 9 2 12 5 12 1 13 6 10 1 14 6 15 2 15 7 8 1 16 7 11 1 17 7 23 1 18 7 24 1 19 8 25 1 20 9 16 1 21 10 26 1 22 10 27 1 23 11 28 1 24 11 29 1 25 12 14 2 26 12 30 1 27 13 18 1 28 13 31 1 29 14 17 1 30 14 20 1 31 15 19 1 32 15 32 1 33 16 17 2 34 16 33 1 35 17 34 1 36 18 19 2 37 18 35 1 38 19 36 1 39 20 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 22 45 1 @SUBSTRUCTURE 1 noname 1