@MOLECULE 102595325 92 96 1 SMALL USER_CHARGES @ATOM 1 O1 -7.2170 2.4242 6.0755 O.3 1 noname -0.3659 2 O2 -9.5152 -0.1223 4.7259 O.3 1 noname -0.3668 3 O3 -5.3332 1.1640 3.9773 O.3 1 noname -0.2066 4 O4 -5.7056 -2.8023 6.4069 O.3 1 noname -0.2092 5 O5 -3.9051 -0.5282 3.7588 O.2 1 noname -0.2607 6 O6 -3.8825 -3.4020 7.2756 O.2 1 noname -0.2610 7 O7 -5.0438 -8.9727 3.9248 O.3 1 noname -0.3959 8 O8 0.9801 -1.9949 4.8615 O.3 1 noname -0.3710 9 O9 2.1853 -1.8805 2.1653 O.3 1 noname -0.3902 10 O10 1.2612 -0.7914 10.6152 O.3 1 noname -0.2063 11 O11 -0.0705 1.0853 10.6306 O.2 1 noname -0.2604 12 C1 -6.7553 -0.0415 5.6672 C.3 1 noname 0.0390 13 C2 -7.7651 1.1258 5.7766 C.3 1 noname 0.1263 14 C3 -7.5973 -1.4011 5.8768 C.3 1 noname 0.0354 15 C4 -8.6798 1.0428 4.5447 C.3 1 noname 0.0928 16 C5 -6.4404 0.2482 4.1391 C.3 1 noname 0.0792 17 C6 -8.1591 1.8926 7.0185 C.3 1 noname 0.0800 18 C7 -7.6567 0.8864 3.4067 C.3 1 noname 0.0041 19 C8 -8.8249 -1.3864 4.8666 C.3 1 noname 0.0850 20 C9 -5.5024 0.1272 6.6288 C.3 1 noname -0.0534 21 C10 -8.0556 -1.5851 7.3815 C.3 1 noname -0.0381 22 C11 -6.7872 -2.6795 5.4980 C.3 1 noname 0.0659 23 C12 -9.9126 -2.3425 5.2580 C.2 1 noname -0.0627 24 C13 -9.1573 -2.7177 7.5410 C.3 1 noname -0.0314 25 C14 -10.1524 -2.9909 6.4472 C.2 1 noname -0.0682 26 C15 -4.0693 0.7164 3.7573 C.2 1 noname 0.0955 27 C16 -11.2844 -3.8723 6.6650 C.3 1 noname -0.0438 28 C17 -4.7053 -3.6941 6.4007 C.2 1 noname 0.0941 29 C18 -3.0264 1.6143 3.5257 C.2 1 noname 0.0561 30 C19 -4.6273 -4.7414 5.5079 C.2 1 noname 0.0537 31 C20 -1.7152 1.3139 3.4637 C.2 1 noname -0.0215 32 C21 -3.7562 -5.7537 5.3776 C.2 1 noname -0.0207 33 C22 -1.2089 0.0720 3.7142 C.2 1 noname -0.0531 34 C23 -4.0067 -6.7779 4.3199 C.3 1 noname -0.0084 35 C24 -2.5975 -5.9625 6.2431 C.3 1 noname -0.0433 36 C25 -0.0359 -0.4415 3.3475 C.2 1 noname -0.0561 37 C26 -4.8788 -7.9152 4.8727 C.3 1 noname 0.0469 38 C27 0.2282 -1.8679 3.6352 C.3 1 noname 0.1016 39 C28 0.9487 -2.5295 2.4251 C.3 1 noname 0.0811 40 C29 1.2444 -4.0328 2.5746 C.3 1 noname -0.0361 41 C30 0.2457 -1.7511 6.0729 C.3 1 noname 0.0514 42 C31 1.2667 -1.9149 7.1918 C.3 1 noname -0.0055 43 C32 1.0033 -1.2386 8.4365 C.2 1 noname -0.0010 44 C33 1.5217 -1.8199 9.6495 C.3 1 noname 0.0784 45 C34 0.4771 -0.0241 8.6717 C.2 1 noname 0.0635 46 C35 0.5516 0.1849 10.0157 C.2 1 noname 0.0972 47 H1 -9.2954 1.9370 4.4294 H 1 noname 0.0636 48 H2 -6.2617 -0.6827 3.5891 H 1 noname 0.0618 49 H3 -9.1624 2.3275 7.0084 H 1 noname 0.0598 50 H4 -7.7281 1.5798 7.9660 H 1 noname 0.0598 51 H5 -7.4215 1.8614 2.9626 H 1 noname 0.0321 52 H6 -8.0267 0.2384 2.5982 H 1 noname 0.0321 53 H7 -8.4822 -1.7062 3.8702 H 1 noname 0.0655 54 H8 -4.7312 -0.6419 6.4905 H 1 noname 0.0238 55 H9 -5.8167 0.1016 7.6744 H 1 noname 0.0238 56 H10 -4.9838 1.0841 6.4815 H 1 noname 0.0238 57 H11 -8.4844 -0.6719 7.7702 H 1 noname 0.0277 58 H12 -7.2256 -1.8318 8.0562 H 1 noname 0.0277 59 H13 -7.4306 -3.5725 5.5679 H 1 noname 0.0580 60 H14 -6.4084 -2.6385 4.4668 H 1 noname 0.0580 61 H15 -10.5520 -2.5070 4.5216 H 1 noname 0.0602 62 H16 -9.7122 -2.4604 8.4405 H 1 noname 0.0312 63 H17 -8.6400 -3.6577 7.7476 H 1 noname 0.0312 64 H18 -11.8945 -3.4823 7.4796 H 1 noname 0.0276 65 H19 -11.9448 -3.9908 5.7975 H 1 noname 0.0276 66 H20 -10.9276 -4.8646 6.9375 H 1 noname 0.0276 67 H21 -3.2797 2.5763 3.3928 H 1 noname 0.0686 68 H22 -5.3707 -4.7844 4.8796 H 1 noname 0.0685 69 H23 -1.0731 2.0449 3.2431 H 1 noname 0.0624 70 H24 -1.7629 -0.5350 4.2618 H 1 noname 0.0620 71 H25 -4.5210 -6.3710 3.4577 H 1 noname 0.0336 72 H26 -3.0802 -7.1986 3.9253 H 1 noname 0.0336 73 H27 -2.7797 -6.8673 6.8595 H 1 noname 0.0276 74 H28 -2.3165 -5.1241 6.8728 H 1 noname 0.0276 75 H29 -1.7616 -6.2520 5.6062 H 1 noname 0.0276 76 H30 0.6492 0.1308 2.9048 H 1 noname 0.0604 77 H31 -5.8561 -7.5211 5.1512 H 1 noname 0.0566 78 H32 -4.3915 -8.3290 5.7555 H 1 noname 0.0566 79 H33 -0.7153 -2.4350 3.7340 H 1 noname 0.0675 80 H34 0.3112 -2.4223 1.5442 H 1 noname 0.0628 81 H35 -5.6042 -9.6760 4.3144 H 1 noname 0.2100 82 H36 0.3161 -4.5674 2.7757 H 1 noname 0.0258 83 H37 1.6882 -4.4092 1.6530 H 1 noname 0.0258 84 H38 1.9383 -4.1861 3.4011 H 1 noname 0.0258 85 H39 -0.1297 -0.7278 6.0705 H 1 noname 0.0570 86 H40 -0.6124 -2.4138 6.1855 H 1 noname 0.0570 87 H41 2.7621 -1.9486 2.9547 H 1 noname 0.2105 88 H42 1.4301 -2.9757 7.3821 H 1 noname 0.0337 89 H43 2.1563 -1.4286 6.7915 H 1 noname 0.0337 90 H44 0.9446 -2.7096 9.9016 H 1 noname 0.0621 91 H45 2.5621 -2.1353 9.5715 H 1 noname 0.0621 92 H46 0.1009 0.6304 7.9992 H 1 noname 0.0686 @BOND 1 13 1 1 2 1 17 1 3 2 15 1 4 2 19 1 5 16 3 1 6 3 26 1 7 4 22 1 8 4 28 1 9 5 26 2 10 6 28 2 11 7 37 1 12 7 81 1 13 8 38 1 14 8 41 1 15 9 39 1 16 9 87 1 17 10 44 1 18 10 46 1 19 11 46 2 20 12 13 1 21 12 14 1 22 12 16 1 23 12 20 1 24 13 15 1 25 13 17 1 26 14 19 1 27 14 21 1 28 14 22 1 29 15 18 1 30 15 47 1 31 16 18 1 32 16 48 1 33 17 49 1 34 17 50 1 35 18 51 1 36 18 52 1 37 19 23 1 38 19 53 1 39 20 54 1 40 20 55 1 41 20 56 1 42 21 24 1 43 21 57 1 44 21 58 1 45 22 59 1 46 22 60 1 47 23 25 2 48 23 61 1 49 24 25 1 50 24 62 1 51 24 63 1 52 25 27 1 53 26 29 1 54 27 64 1 55 27 65 1 56 27 66 1 57 28 30 1 58 29 31 2 59 29 67 1 60 30 32 2 61 30 68 1 62 31 33 1 63 31 69 1 64 32 34 1 65 32 35 1 66 33 36 2 67 33 70 1 68 34 37 1 69 34 71 1 70 34 72 1 71 35 73 1 72 35 74 1 73 35 75 1 74 36 38 1 75 36 76 1 76 37 77 1 77 37 78 1 78 38 39 1 79 38 79 1 80 39 40 1 81 39 80 1 82 40 82 1 83 40 83 1 84 40 84 1 85 41 42 1 86 41 85 1 87 41 86 1 88 42 43 1 89 42 88 1 90 42 89 1 91 43 44 1 92 43 45 2 93 44 90 1 94 44 91 1 95 45 46 1 96 45 92 1 @SUBSTRUCTURE 1 noname 1