@MOLECULE 76968681 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 1.2748 -0.5706 0.3342 O.3 1 noname -0.1975 2 O2 -0.0548 -0.6399 2.2551 O.2 1 noname -0.2529 3 O3 2.4265 0.2765 3.1496 O.2 1 noname -0.2873 4 O4 4.1154 -1.8016 4.0782 O.3 1 noname -0.2695 5 N1 -0.1396 1.1443 0.9175 N.3 1 noname -0.0356 6 N2 3.6583 0.2877 1.1783 N.3 1 noname -0.0675 7 C1 2.0224 0.3838 -0.5387 C.3 1 noname 0.0862 8 C2 1.0981 1.3382 -1.4099 C.3 1 noname -0.0081 9 C3 -0.1871 1.5142 -0.5076 C.3 1 noname 0.0229 10 C4 2.9667 1.2383 0.3910 C.3 1 noname 0.0451 11 C5 -0.8885 2.8739 -0.6862 C.3 1 noname -0.0118 12 C6 3.9152 2.2436 -0.3503 C.3 1 noname -0.0094 13 C7 0.3408 -0.0704 1.2105 C.2 1 noname 0.0491 14 C8 -2.2852 2.9143 -0.1460 C.2 1 noname -0.0543 15 C9 4.7879 3.0190 0.5759 C.2 1 noname -0.0542 16 C10 3.3599 -0.1450 2.4228 C.2 1 noname 0.0522 17 C11 -3.0127 4.1177 -0.2801 C.2 1 noname -0.0568 18 C12 -2.9297 1.8115 0.4852 C.2 1 noname -0.0568 19 C13 4.5722 4.4047 0.7976 C.2 1 noname -0.0568 20 C14 5.8368 2.3722 1.2701 C.2 1 noname -0.0568 21 C15 4.3398 -1.1337 2.8562 C.3 1 noname 0.1268 22 C16 5.3988 5.1350 1.6669 C.2 1 noname -0.0604 23 C17 6.6214 3.0909 2.1953 C.2 1 noname -0.0604 24 C18 -4.3207 4.2248 0.2288 C.2 1 noname -0.0604 25 C19 -4.2112 1.9307 1.0365 C.2 1 noname -0.0604 26 C20 6.4186 4.4737 2.3722 C.2 1 noname -0.0616 27 C21 -4.9123 3.1368 0.8968 C.2 1 noname -0.0616 28 C22 5.0908 -2.6547 4.5504 C.2 1 noname -0.0169 29 C23 4.6666 -3.2384 5.7922 C.2 1 noname -0.0313 30 C24 6.3804 -2.9767 3.9627 C.2 1 noname -0.0313 31 C25 5.5493 -4.1378 6.4213 C.2 1 noname -0.0688 32 C26 7.1988 -3.8883 4.6629 C.2 1 noname -0.0688 33 C27 3.3528 -2.9905 6.5140 C.3 1 noname 0.0092 34 C28 7.0854 -2.5356 2.7057 C.3 1 noname 0.0092 35 C29 6.7925 -4.4595 5.8704 C.2 1 noname -0.0766 36 H1 2.6088 -0.2603 -1.2012 H 1 noname 0.0627 37 H2 0.8554 0.8624 -2.3613 H 1 noname 0.0310 38 H3 1.5202 2.3032 -1.6741 H 1 noname 0.0310 39 H4 -0.8593 0.7700 -0.9497 H 1 noname 0.0474 40 H5 2.3652 1.8597 1.0550 H 1 noname 0.0500 41 H6 -0.9266 3.0763 -1.7583 H 1 noname 0.0332 42 H7 -0.2740 3.6574 -0.2284 H 1 noname 0.0332 43 H8 3.3040 2.9783 -0.8796 H 1 noname 0.0333 44 H9 4.5178 1.7462 -1.1143 H 1 noname 0.0333 45 H10 -0.5142 1.6959 1.6227 H 1 noname 0.1337 46 H11 4.4196 -0.1276 0.7495 H 1 noname 0.1315 47 H12 -2.5904 4.9227 -0.7572 H 1 noname 0.0625 48 H13 -2.4895 0.8957 0.5612 H 1 noname 0.0625 49 H14 3.8099 4.9003 0.3250 H 1 noname 0.0625 50 H15 6.0215 1.3725 1.1077 H 1 noname 0.0625 51 H16 4.4338 -1.9228 2.0793 H 1 noname 0.0670 52 H17 5.2381 -0.5178 3.0044 H 1 noname 0.0670 53 H18 5.2495 6.1436 1.7765 H 1 noname 0.0622 54 H19 7.3417 2.6075 2.7375 H 1 noname 0.0622 55 H20 -4.8344 5.0978 0.1107 H 1 noname 0.0622 56 H21 -4.6318 1.1379 1.5334 H 1 noname 0.0622 57 H22 7.0165 5.0040 3.0104 H 1 noname 0.0622 58 H23 -5.8573 3.2130 1.2788 H 1 noname 0.0622 59 H24 5.2932 -4.5781 7.3046 H 1 noname 0.0626 60 H25 8.1312 -4.1726 4.3146 H 1 noname 0.0626 61 H26 2.8060 -3.9298 6.6394 H 1 noname 0.0280 62 H27 2.6588 -2.2943 6.0358 H 1 noname 0.0280 63 H28 3.5399 -2.5955 7.5171 H 1 noname 0.0280 64 H29 6.6744 -1.8312 1.9747 H 1 noname 0.0280 65 H30 7.4821 -3.4080 2.1865 H 1 noname 0.0280 66 H31 8.0090 -2.0877 3.0724 H 1 noname 0.0280 67 H32 7.4131 -5.1188 6.3534 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 13 1 3 2 13 2 4 3 16 2 5 4 21 1 6 4 28 1 7 5 9 1 8 5 13 1 9 5 45 1 10 10 6 1 11 6 16 1 12 6 46 1 13 7 8 1 14 7 10 1 15 7 36 1 16 8 9 1 17 8 37 1 18 8 38 1 19 9 11 1 20 9 39 1 21 10 12 1 22 10 40 1 23 11 14 1 24 11 41 1 25 11 42 1 26 12 15 1 27 12 43 1 28 12 44 1 29 14 17 2 30 14 18 1 31 15 19 2 32 15 20 1 33 16 21 1 34 17 24 1 35 17 47 1 36 18 25 2 37 18 48 1 38 19 22 1 39 19 49 1 40 20 23 2 41 20 50 1 42 21 51 1 43 21 52 1 44 22 26 2 45 22 53 1 46 23 26 1 47 23 54 1 48 24 27 2 49 24 55 1 50 25 27 1 51 25 56 1 52 26 57 1 53 27 58 1 54 28 29 2 55 28 30 1 56 29 31 1 57 29 33 1 58 30 32 2 59 30 34 1 60 31 35 2 61 31 59 1 62 32 35 1 63 32 60 1 64 33 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 34 66 1 70 35 67 1 @SUBSTRUCTURE 1 noname 1