@MOLECULE 121225721 72 72 1 SMALL USER_CHARGES @ATOM 1 O1 0.5571 -1.1151 3.0296 O.3 1 noname -0.2058 2 O2 1.0128 2.3437 4.7225 O.3 1 noname -0.2058 3 O3 2.3829 -2.3970 2.7198 O.2 1 noname -0.2528 4 O4 0.6069 0.5469 6.0184 O.2 1 noname -0.2528 5 C1 2.3675 -1.0916 4.7483 C.3 1 noname 0.0572 6 C2 2.5644 0.4681 4.7217 C.3 1 noname 0.0572 7 C3 3.6437 -1.9715 4.9692 C.3 1 noname -0.0403 8 C4 3.7781 0.9608 5.5757 C.3 1 noname -0.0403 9 C5 5.0138 -1.2739 4.6567 C.3 1 noname -0.0525 10 C6 5.1011 0.1817 5.2526 C.3 1 noname -0.0525 11 C7 1.7619 -1.5755 3.4284 C.2 1 noname 0.1420 12 C8 1.3444 1.1206 5.1880 C.2 1 noname 0.1420 13 C9 -0.0545 0.4493 1.3021 C.3 1 noname -0.0174 14 C10 -0.4517 4.1428 4.0713 C.3 1 noname -0.0174 15 C11 0.2608 -1.0081 1.6450 C.3 1 noname 0.0592 16 C12 -0.3531 2.7192 4.6230 C.3 1 noname 0.0592 17 C13 -0.3738 0.5646 -0.1898 C.3 1 noname -0.0482 18 C14 -1.9234 4.5474 3.9640 C.3 1 noname -0.0482 19 C15 -1.2607 0.9161 2.1194 C.3 1 noname -0.0511 20 C16 0.1948 4.1987 2.6857 C.3 1 noname -0.0511 21 C17 0.8324 0.0978 -1.0071 C.3 1 noname -0.0532 22 C18 -2.5699 4.4915 5.3496 C.3 1 noname -0.0532 23 C19 0.5131 0.2131 -2.4989 C.3 1 noname -0.0561 24 C20 -4.0416 4.8960 5.2424 C.3 1 noname -0.0561 25 C21 -2.4710 0.0409 1.7878 C.3 1 noname -0.0650 26 C22 0.0962 5.6224 2.1340 C.3 1 noname -0.0650 27 C23 1.7193 -0.2537 -3.3162 C.3 1 noname -0.0654 28 C24 -4.6881 4.8401 6.6279 C.3 1 noname -0.0654 29 H1 1.6632 -1.2855 5.5471 H 1 noname 0.0417 30 H2 2.7900 0.7310 3.6882 H 1 noname 0.0417 31 H3 3.5600 -2.8867 4.3831 H 1 noname 0.0275 32 H4 3.6650 -2.1927 6.0363 H 1 noname 0.0275 33 H5 3.5438 0.8553 6.6350 H 1 noname 0.0275 34 H6 3.9284 2.0308 5.4315 H 1 noname 0.0275 35 H7 5.1637 -1.2344 3.5778 H 1 noname 0.0267 36 H8 5.8384 -1.8821 5.0285 H 1 noname 0.0267 37 H9 5.7436 0.1759 6.1331 H 1 noname 0.0267 38 H10 5.6340 0.7526 4.4923 H 1 noname 0.0267 39 H11 0.8078 1.0728 1.5384 H 1 noname 0.0326 40 H12 0.0658 4.8290 4.7417 H 1 noname 0.0326 41 H13 -0.6015 -1.6316 1.4087 H 1 noname 0.0575 42 H14 1.1201 -1.3407 1.0627 H 1 noname 0.0575 43 H15 -0.8706 2.0330 3.9526 H 1 noname 0.0575 44 H16 -0.8137 2.6793 5.6101 H 1 noname 0.0575 45 H17 -1.2360 -0.0589 -0.4260 H 1 noname 0.0270 46 H18 -0.5984 1.6029 -0.4341 H 1 noname 0.0270 47 H19 -2.4409 3.8612 3.2936 H 1 noname 0.0270 48 H20 -1.9936 5.5616 3.5710 H 1 noname 0.0270 49 H21 -1.4853 1.9544 1.8751 H 1 noname 0.0267 50 H22 -1.0332 0.8340 3.1822 H 1 noname 0.0267 51 H23 -0.3227 3.5126 2.0153 H 1 noname 0.0267 52 H24 1.2432 3.9105 2.7621 H 1 noname 0.0267 53 H25 1.0570 -0.9405 -0.7628 H 1 noname 0.0266 54 H26 1.6947 0.7213 -0.7708 H 1 noname 0.0266 55 H27 -2.4996 3.4772 5.7426 H 1 noname 0.0266 56 H28 -2.0524 5.1776 6.0200 H 1 noname 0.0266 57 H29 -0.3491 -0.4104 -2.7352 H 1 noname 0.0264 58 H30 0.2886 1.2514 -2.7432 H 1 noname 0.0264 59 H31 -4.5591 4.2099 4.5719 H 1 noname 0.0264 60 H32 -4.1118 5.9103 4.8493 H 1 noname 0.0264 61 H33 -3.3304 0.3735 2.3700 H 1 noname 0.0230 62 H34 -2.6985 0.1230 0.7249 H 1 noname 0.0230 63 H35 -2.2465 -0.9974 2.0321 H 1 noname 0.0230 64 H36 0.5568 5.6622 1.1469 H 1 noname 0.0230 65 H37 -0.9522 5.9106 2.0576 H 1 noname 0.0230 66 H38 0.6137 6.3085 2.8044 H 1 noname 0.0230 67 H39 1.4919 -0.1716 -4.3791 H 1 noname 0.0230 68 H40 1.9439 -1.2920 -3.0719 H 1 noname 0.0230 69 H41 2.5816 0.3698 -3.0800 H 1 noname 0.0230 70 H42 -5.7365 5.1283 6.5515 H 1 noname 0.0230 71 H43 -4.6178 3.8259 7.0210 H 1 noname 0.0230 72 H44 -4.1706 5.5263 7.2983 H 1 noname 0.0230 @BOND 1 1 11 1 2 1 15 1 3 2 12 1 4 2 16 1 5 3 11 2 6 4 12 2 7 5 6 1 8 5 7 1 9 5 11 1 10 5 29 1 11 6 8 1 12 6 12 1 13 6 30 1 14 7 9 1 15 7 31 1 16 7 32 1 17 8 10 1 18 8 33 1 19 8 34 1 20 9 10 1 21 9 35 1 22 9 36 1 23 10 37 1 24 10 38 1 25 13 15 1 26 13 17 1 27 13 19 1 28 13 39 1 29 14 16 1 30 14 18 1 31 14 20 1 32 14 40 1 33 15 41 1 34 15 42 1 35 16 43 1 36 16 44 1 37 17 21 1 38 17 45 1 39 17 46 1 40 18 22 1 41 18 47 1 42 18 48 1 43 19 25 1 44 19 49 1 45 19 50 1 46 20 26 1 47 20 51 1 48 20 52 1 49 21 23 1 50 21 53 1 51 21 54 1 52 22 24 1 53 22 55 1 54 22 56 1 55 23 27 1 56 23 57 1 57 23 58 1 58 24 28 1 59 24 59 1 60 24 60 1 61 25 61 1 62 25 62 1 63 25 63 1 64 26 64 1 65 26 65 1 66 26 66 1 67 27 67 1 68 27 68 1 69 27 69 1 70 28 70 1 71 28 71 1 72 28 72 1 @SUBSTRUCTURE 1 noname 1