@MOLECULE 91826940 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9997 -0.9222 -0.2701 O.3 1 noname -0.1999 2 O2 -3.7224 -2.0384 -4.4816 O.2 1 noname -0.2938 3 O3 -1.1356 -2.0670 -2.1470 O.2 1 noname -0.2490 4 N1 -5.4358 1.3560 -3.7717 N.3 1 noname -0.3032 5 C1 -3.5424 -1.5098 -2.0666 C.3 1 noname 0.1157 6 C2 -3.6315 -0.0358 -2.5506 C.3 1 noname -0.0182 7 C3 -4.5689 -1.9231 -0.9284 C.3 1 noname -0.0310 8 C4 -5.0739 0.4041 -2.7653 C.3 1 noname -0.0003 9 C5 -4.5583 -3.4299 -0.5458 C.3 1 noname -0.0514 10 C6 -3.6489 -2.4623 -3.3080 C.2 1 noname 0.1441 11 C7 -4.6757 -4.3064 -1.8243 C.3 1 noname -0.0463 12 C8 -3.6555 -3.9832 -2.9573 C.3 1 noname 0.0072 13 C9 -6.5529 0.4865 -4.1694 C.3 1 noname -0.0018 14 C10 -5.9903 2.4425 -2.9460 C.3 1 noname -0.0018 15 C11 -2.0971 -1.5497 -1.5383 C.2 1 noname 0.1483 16 C12 -7.1133 0.8557 -5.5467 C.3 1 noname -0.0404 17 C13 -6.5789 3.6652 -3.6629 C.3 1 noname -0.0404 18 C14 -8.0900 2.0158 -5.2687 C.3 1 noname -0.0520 19 C15 -7.4797 3.3814 -4.8771 C.3 1 noname -0.0520 20 C16 -0.7408 -1.3399 0.2091 C.3 1 noname 0.0815 21 C17 -0.3114 -0.3125 1.1443 C.2 1 noname -0.0434 22 C18 -0.7774 -0.3313 2.5006 C.2 1 noname -0.0497 23 C19 0.5294 0.7302 0.6326 C.2 1 noname -0.0497 24 C20 -0.4006 0.7394 3.3698 C.2 1 noname -0.0585 25 C21 0.9040 1.7996 1.4993 C.2 1 noname -0.0585 26 C22 0.4286 1.7869 2.8518 C.2 1 noname -0.0611 27 H1 -3.1580 0.6168 -1.8171 H 1 noname 0.0295 28 H2 -3.0523 0.1004 -3.4639 H 1 noname 0.0295 29 H3 -5.5764 -1.6304 -1.2240 H 1 noname 0.0282 30 H4 -4.3755 -1.3258 -0.0374 H 1 noname 0.0282 31 H5 -5.7130 -0.4747 -2.8498 H 1 noname 0.0431 32 H6 -5.3744 0.8423 -1.8136 H 1 noname 0.0431 33 H7 -5.3961 -3.6421 0.1184 H 1 noname 0.0267 34 H8 -3.5934 -3.6456 -0.0869 H 1 noname 0.0267 35 H9 -5.6897 -4.2398 -2.2186 H 1 noname 0.0271 36 H10 -4.5767 -5.3556 -1.5459 H 1 noname 0.0271 37 H11 -3.9061 -4.5603 -3.8474 H 1 noname 0.0346 38 H12 -2.6772 -4.2204 -2.5391 H 1 noname 0.0346 39 H13 -7.3465 0.5511 -3.4250 H 1 noname 0.0430 40 H14 -6.1602 -0.5292 -4.2166 H 1 noname 0.0430 41 H15 -6.7298 2.0343 -2.2572 H 1 noname 0.0430 42 H16 -5.1916 2.8162 -2.3053 H 1 noname 0.0430 43 H17 -7.1202 4.2815 -2.9451 H 1 noname 0.0279 44 H18 -5.7564 4.2678 -4.0479 H 1 noname 0.0279 45 H19 -7.6632 0.0076 -5.9545 H 1 noname 0.0279 46 H20 -6.2894 1.1415 -6.2007 H 1 noname 0.0279 47 H21 -8.8115 1.7096 -4.5112 H 1 noname 0.0267 48 H22 -8.6383 2.2062 -6.1913 H 1 noname 0.0267 49 H23 -8.2435 4.1555 -4.9516 H 1 noname 0.0267 50 H24 -6.7998 3.5521 -5.7118 H 1 noname 0.0267 51 H25 -0.8488 -2.2882 0.7356 H 1 noname 0.0624 52 H26 -0.0852 -1.4182 -0.6581 H 1 noname 0.0624 53 H27 -1.3656 -1.0931 2.8382 H 1 noname 0.0626 54 H28 0.8540 0.7077 -0.3341 H 1 noname 0.0626 55 H29 -0.7159 0.7573 4.3397 H 1 noname 0.0622 56 H30 1.4980 2.5578 1.1636 H 1 noname 0.0622 57 H31 0.6912 2.5544 3.4702 H 1 noname 0.0622 @BOND 1 1 15 1 2 1 20 1 3 2 10 2 4 3 15 2 5 4 8 1 6 4 13 1 7 4 14 1 8 5 6 1 9 5 7 1 10 5 10 1 11 5 15 1 12 6 8 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 31 1 19 8 32 1 20 9 11 1 21 9 33 1 22 9 34 1 23 10 12 1 24 11 12 1 25 11 35 1 26 11 36 1 27 12 37 1 28 12 38 1 29 13 16 1 30 13 39 1 31 13 40 1 32 14 17 1 33 14 41 1 34 14 42 1 35 16 18 1 36 16 45 1 37 16 46 1 38 17 19 1 39 17 43 1 40 17 44 1 41 18 19 1 42 18 47 1 43 18 48 1 44 19 49 1 45 19 50 1 46 20 21 1 47 20 51 1 48 20 52 1 49 21 22 2 50 21 23 1 51 22 24 1 52 22 53 1 53 23 25 2 54 23 54 1 55 24 26 2 56 24 55 1 57 25 26 1 58 25 56 1 59 26 57 1 @SUBSTRUCTURE 1 noname 1