@MOLECULE 174287 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 5.0206 2.5387 -0.9448 O.3 1 noname -0.3727 2 C1 4.3152 2.9796 0.2655 C.3 1 noname 0.0684 3 C2 4.3417 2.3308 -2.2301 C.3 1 noname 0.0684 4 C3 2.7895 2.6533 0.2872 C.3 1 noname 0.0322 5 C4 4.4779 4.4975 0.4295 C.3 1 noname -0.0374 6 C5 2.8076 2.5496 -2.2020 C.3 1 noname 0.0322 7 C6 4.9608 3.1946 -3.3299 C.3 1 noname -0.0374 8 N1 2.3684 2.0238 -0.9436 N.3 1 noname -0.0544 9 C7 1.6399 0.8738 -0.9338 C.2 1 noname 0.0952 10 N2 1.9835 -0.1827 -1.7214 N.2 1 noname -0.2302 11 N3 0.5571 0.7437 -0.1421 N.2 1 noname -0.2368 12 C8 1.3104 -1.3501 -1.7209 C.2 1 noname 0.0513 13 C9 -0.2039 -0.3878 -0.1216 C.2 1 noname 0.0566 14 N4 1.7585 -2.3828 -2.5024 N.2 1 noname -0.2040 15 C10 0.1593 -1.5148 -0.9000 C.2 1 noname -0.0115 16 N5 -1.3367 -0.2827 0.5852 N.3 1 noname -0.0852 17 C11 1.1476 -3.6079 -2.5398 C.2 1 noname 0.0301 18 C12 -0.5023 -2.7781 -0.9451 C.2 1 noname -0.0135 19 C13 -1.4106 -0.7287 1.9486 C.3 1 noname 0.0365 20 C14 -2.3775 0.4792 -0.0308 C.3 1 noname 0.0284 21 C15 1.6630 -4.6199 -3.3412 C.2 1 noname -0.0382 22 C16 -0.0109 -3.8403 -1.7594 C.2 1 noname -0.0099 23 C17 -2.3151 0.1988 2.8508 C.3 1 noname 0.0625 24 C18 -0.0011 -0.7972 2.5399 C.3 1 noname -0.0469 25 C19 -2.6420 1.7501 0.8401 C.3 1 noname 0.0599 26 C20 3.0275 -4.6740 -3.6007 C.2 1 noname -0.0113 27 C21 0.8140 -5.5778 -3.8830 C.2 1 noname -0.0221 28 O2 -2.5955 1.5307 2.2923 O.3 1 noname -0.3783 29 C22 3.5429 -5.6860 -4.4021 C.2 1 noname -0.0052 30 C23 1.3294 -6.5899 -4.6844 C.2 1 noname -0.0188 31 C24 2.6939 -6.6440 -4.9440 C.2 1 noname 0.0214 32 C25 4.9761 -5.7429 -4.6748 C.3 1 noname 0.0708 33 O3 3.1945 -7.6269 -5.7223 O.3 1 noname -0.2736 34 O4 5.5000 -6.9740 -4.1991 O.3 1 noname -0.3914 35 C26 3.1945 -7.2036 -7.0777 C.3 1 noname 0.0423 36 H1 4.8161 2.4074 1.0464 H 1 noname 0.0613 37 H2 4.5352 1.2725 -2.4054 H 1 noname 0.0613 38 H3 2.6214 1.9026 1.0593 H 1 noname 0.0462 39 H4 2.2482 3.5989 0.3194 H 1 noname 0.0462 40 H5 4.5048 4.7475 1.4901 H 1 noname 0.0257 41 H6 5.4072 4.8163 -0.0426 H 1 noname 0.0257 42 H7 3.6374 5.0061 -0.0426 H 1 noname 0.0257 43 H8 2.6055 3.6203 -2.1748 H 1 noname 0.0462 44 H9 2.3495 1.9279 -2.9712 H 1 noname 0.0462 45 H10 5.3926 2.5517 -4.0970 H 1 noname 0.0257 46 H11 4.1899 3.8238 -3.7749 H 1 noname 0.0257 47 H12 5.7410 3.8238 -2.9017 H 1 noname 0.0257 48 H13 -1.3996 -2.9345 -0.3465 H 1 noname 0.0632 49 H14 -1.8507 -1.7210 1.8499 H 1 noname 0.0492 50 H15 -1.9746 0.7972 -0.9925 H 1 noname 0.0459 51 H16 -3.2630 -0.1552 0.0061 H 1 noname 0.0459 52 H17 -0.5101 -4.8089 -1.7846 H 1 noname 0.0645 53 H18 -3.2944 -0.2759 2.9124 H 1 noname 0.0582 54 H19 -1.7509 0.4046 3.7604 H 1 noname 0.0582 55 H20 -0.0630 -0.7942 3.6281 H 1 noname 0.0247 56 H21 0.4887 -1.7120 2.2064 H 1 noname 0.0247 57 H22 0.5752 0.0658 2.2064 H 1 noname 0.0247 58 H23 -1.8218 2.4412 0.6453 H 1 noname 0.0580 59 H24 -3.6701 2.0559 0.6462 H 1 noname 0.0580 60 H25 3.6933 -3.9228 -3.1758 H 1 noname 0.0634 61 H26 -0.2560 -5.5354 -3.6795 H 1 noname 0.0630 62 H27 0.6636 -7.3410 -5.1093 H 1 noname 0.0650 63 H28 5.0990 -5.7562 -5.7577 H 1 noname 0.0615 64 H29 5.4493 -4.9598 -4.0822 H 1 noname 0.0615 65 H30 5.4993 -6.9725 -3.2391 H 1 noname 0.2105 66 H31 3.1945 -8.0763 -7.7309 H 1 noname 0.0535 67 H32 2.3045 -6.6049 -7.2714 H 1 noname 0.0535 68 H33 4.0845 -6.6049 -7.2714 H 1 noname 0.0535 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 6 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 15 1 18 14 17 1 19 15 18 2 20 19 16 1 21 16 20 1 22 17 21 1 23 17 22 2 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 1 28 21 26 2 29 21 27 1 30 23 28 1 31 25 28 1 32 26 29 1 33 27 30 2 34 29 31 2 35 29 32 1 36 30 31 1 37 31 33 1 38 32 34 1 39 33 35 1 40 2 36 1 41 3 37 1 42 4 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 5 42 1 47 6 43 1 48 6 44 1 49 7 45 1 50 7 46 1 51 7 47 1 52 18 48 1 53 19 49 1 54 20 50 1 55 20 51 1 56 22 52 1 57 23 53 1 58 23 54 1 59 24 55 1 60 24 56 1 61 24 57 1 62 25 58 1 63 25 59 1 64 26 60 1 65 27 61 1 66 30 62 1 67 32 63 1 68 32 64 1 69 34 65 1 70 35 66 1 71 35 67 1 72 35 68 1 @SUBSTRUCTURE 1 noname 1