@MOLECULE 71750874 64 66 1 SMALL USER_CHARGES @ATOM 1 O1 3.3827 -3.6988 -1.1526 O.3 1 noname -0.3409 2 O2 2.6329 -4.5308 -3.2314 O.3 1 noname -0.2401 3 O3 6.7990 -6.0723 -1.2723 O.3 1 noname -0.3873 4 O4 6.4031 -3.4135 0.2415 O.3 1 noname -0.3874 5 O5 4.1738 -7.1695 -1.8732 O.3 1 noname -0.3849 6 O6 3.5935 -1.4291 -3.0328 O.3 1 noname -0.3934 7 O7 5.0965 -6.1505 -6.4502 O.3 1 noname -0.2020 8 O8 -0.0803 -8.3235 -4.6443 O.3 1 noname -0.2711 9 O9 5.1458 -4.3255 -5.2199 O.2 1 noname -0.2548 10 O10 -1.7462 -0.6625 -6.8725 O.3 1 noname -0.2188 11 O11 -3.4465 -1.2322 -5.5406 O.2 1 noname -0.2558 12 C1 5.5945 -5.3603 -0.9872 C.3 1 noname 0.1134 13 C2 5.8719 -3.8268 -1.0112 C.3 1 noname 0.1112 14 C3 4.5276 -5.7923 -2.0161 C.3 1 noname 0.1338 15 C4 4.6090 -2.9435 -1.3466 C.3 1 noname 0.1124 16 C5 3.2350 -4.9001 -1.9465 C.3 1 noname 0.1923 17 C6 4.6839 -2.2751 -2.7328 C.3 1 noname 0.0722 18 C7 2.3637 -5.5724 -4.0992 C.2 1 noname 0.0587 19 C8 3.3176 -5.9089 -5.0939 C.2 1 noname 0.0240 20 C9 1.1730 -6.3611 -3.9842 C.2 1 noname 0.0241 21 C10 3.1650 -7.0794 -5.8298 C.2 1 noname 0.0237 22 C11 2.0433 -7.9110 -5.7058 C.2 1 noname -0.0075 23 C12 1.0225 -7.5239 -4.7959 C.2 1 noname 0.0332 24 C13 0.0732 -6.0185 -3.0271 C.3 1 noname -0.0042 25 C14 4.3183 -7.2826 -6.6972 C.3 1 noname 0.0831 26 C15 4.5390 -5.3546 -5.5508 C.2 1 noname 0.1000 27 C16 1.9009 -9.1702 -6.4764 C.3 1 noname 0.0124 28 C17 -0.8041 -5.0549 -3.6452 C.2 1 noname -0.0794 29 C18 -1.0175 -3.7884 -3.2096 C.2 1 noname -0.0780 30 C19 -1.9797 -2.9824 -3.9370 C.3 1 noname -0.0229 31 C20 0.0970 -9.2933 -3.5711 C.3 1 noname 0.0423 32 C21 -0.3750 -3.1426 -2.0724 C.3 1 noname -0.0439 33 C22 -1.2936 -2.1567 -5.0486 C.3 1 noname 0.0372 34 C23 -2.2238 -1.3176 -5.8064 C.2 1 noname 0.1349 35 H1 5.2407 -5.6617 0.0014 H 1 noname 0.0658 36 H2 6.6596 -3.6481 -1.7571 H 1 noname 0.0657 37 H3 5.0021 -5.6995 -2.9817 H 1 noname 0.0682 38 H4 4.5520 -2.0966 -0.6177 H 1 noname 0.0657 39 H5 2.5211 -5.4701 -1.3508 H 1 noname 0.0956 40 H6 4.6534 -3.0946 -3.4140 H 1 noname 0.0591 41 H7 5.6345 -1.7536 -2.8837 H 1 noname 0.0591 42 H8 7.4339 -5.7843 -0.5864 H 1 noname 0.2106 43 H9 7.2355 -3.9148 0.3226 H 1 noname 0.2106 44 H10 5.0134 -7.6697 -1.9488 H 1 noname 0.2108 45 H11 -0.5595 -6.8489 -2.7456 H 1 noname 0.0361 46 H12 0.5196 -5.6776 -2.1076 H 1 noname 0.0361 47 H13 4.0223 -7.2940 -7.7524 H 1 noname 0.0625 48 H14 4.8945 -8.1573 -6.3781 H 1 noname 0.0625 49 H15 3.7503 -1.2011 -3.9754 H 1 noname 0.2101 50 H16 0.9900 -9.1044 -7.0561 H 1 noname 0.0280 51 H17 1.8615 -10.0102 -5.8013 H 1 noname 0.0280 52 H18 2.7411 -9.3377 -7.1321 H 1 noname 0.0280 53 H19 -1.3003 -5.4048 -4.4537 H 1 noname 0.0578 54 H20 -2.7821 -3.5865 -4.3979 H 1 noname 0.0317 55 H21 -2.5070 -2.2789 -3.2888 H 1 noname 0.0317 56 H22 -0.8162 -9.8728 -3.4798 H 1 noname 0.0535 57 H23 0.3163 -8.8558 -2.5946 H 1 noname 0.0535 58 H24 0.9149 -9.9719 -3.7781 H 1 noname 0.0535 59 H25 0.3315 -3.7340 -1.5122 H 1 noname 0.0276 60 H26 -1.1371 -2.7519 -1.3981 H 1 noname 0.0276 61 H27 0.1104 -2.2420 -2.4485 H 1 noname 0.0276 62 H28 -0.7719 -2.8282 -5.7305 H 1 noname 0.0375 63 H29 -0.5003 -1.5276 -4.6448 H 1 noname 0.0375 64 H30 -2.3955 -0.2102 -7.4492 H 1 noname 0.2213 @BOND 1 1 15 1 2 1 16 1 3 16 2 1 4 2 18 1 5 12 3 1 6 3 42 1 7 13 4 1 8 4 43 1 9 14 5 1 10 5 44 1 11 6 17 1 12 6 49 1 13 7 25 1 14 7 26 1 15 8 23 1 16 8 31 1 17 9 26 2 18 10 34 1 19 10 64 1 20 11 34 2 21 12 13 1 22 12 14 1 23 12 35 1 24 13 15 1 25 13 36 1 26 14 16 1 27 14 37 1 28 15 17 1 29 15 38 1 30 16 39 1 31 17 40 1 32 17 41 1 33 18 19 2 34 18 20 1 35 19 21 1 36 19 26 1 37 20 23 2 38 20 24 1 39 21 22 2 40 21 25 1 41 22 23 1 42 22 27 1 43 24 28 1 44 24 45 1 45 24 46 1 46 25 47 1 47 25 48 1 48 27 50 1 49 27 51 1 50 27 52 1 51 28 29 2 52 28 53 1 53 29 30 1 54 29 32 1 55 30 33 1 56 30 54 1 57 30 55 1 58 31 56 1 59 31 57 1 60 31 58 1 61 32 59 1 62 32 60 1 63 32 61 1 64 33 34 1 65 33 62 1 66 33 63 1 @SUBSTRUCTURE 1 noname 1