@MOLECULE 71587150 63 62 1 SMALL USER_CHARGES @ATOM 1 O1 -5.3215 4.9365 0.2818 O.2 1 noname -0.2941 2 O2 -1.3188 2.3260 -3.1047 O.3 1 noname -0.2147 3 O3 -2.2802 6.1552 1.6303 O.3 1 noname -0.2147 4 O4 -0.9120 7.0062 0.0568 O.2 1 noname -0.2505 5 O5 -2.4619 1.8529 -1.2226 O.2 1 noname -0.2505 6 N1 -3.3165 4.7476 -0.8378 N.3 1 noname -0.0562 7 C1 -0.1443 -3.3957 0.4379 C.3 1 noname -0.0533 8 C2 1.1565 -4.0385 -0.0457 C.3 1 noname -0.0533 9 C3 -0.1980 -1.9513 -0.0644 C.3 1 noname -0.0533 10 C4 1.2269 -5.4830 0.4526 C.3 1 noname -0.0533 11 C5 -1.5041 -1.3129 0.4072 C.3 1 noname -0.0533 12 C6 2.5278 -6.1262 -0.0321 C.3 1 noname -0.0533 13 C7 -1.6090 0.1636 0.0134 C.3 1 noname -0.0533 14 C8 2.5991 -7.5716 0.4662 C.3 1 noname -0.0533 15 C9 -3.0269 0.6197 0.4058 C.3 1 noname -0.0528 16 C10 3.8998 -8.2162 -0.0180 C.3 1 noname -0.0533 17 C11 -3.1763 2.0717 0.9317 C.3 1 noname -0.0450 18 C12 3.9703 -9.6612 0.4806 C.3 1 noname -0.0535 19 C13 -4.4657 2.7512 0.3818 C.3 1 noname 0.0214 20 C14 5.2710 -10.3049 -0.0038 C.3 1 noname -0.0561 21 C15 -4.3445 4.1867 -0.0444 C.2 1 noname 0.0475 22 C16 5.3416 -11.7497 0.4947 C.3 1 noname -0.0654 23 C17 -3.0281 6.1515 -0.7654 C.3 1 noname 0.0924 24 C18 -2.4966 4.1698 -1.8992 C.3 1 noname 0.0924 25 C19 -2.0010 6.4653 0.3465 C.2 1 noname 0.1425 26 C20 -2.0861 2.7020 -2.0595 C.2 1 noname 0.1425 27 H1 -0.9938 -3.9506 0.0397 H 1 noname 0.0266 28 H2 -0.2344 -3.4446 1.5231 H 1 noname 0.0266 29 H3 1.1836 -4.0283 -1.1353 H 1 noname 0.0266 30 H4 2.0259 -3.4946 0.3234 H 1 noname 0.0266 31 H5 -0.1626 -1.9440 -1.1538 H 1 noname 0.0266 32 H6 0.6444 -1.3687 0.3083 H 1 noname 0.0266 33 H7 0.3772 -6.0436 0.0629 H 1 noname 0.0266 34 H8 1.1908 -5.5268 1.5411 H 1 noname 0.0266 35 H9 -2.3483 -1.8613 -0.0108 H 1 noname 0.0266 36 H10 -1.5708 -1.3568 1.4943 H 1 noname 0.0266 37 H11 2.5543 -6.1158 -1.1218 H 1 noname 0.0266 38 H12 3.3974 -5.5798 0.3329 H 1 noname 0.0266 39 H13 -1.4810 0.2620 -1.0646 H 1 noname 0.0266 40 H14 -0.8351 0.7718 0.4816 H 1 noname 0.0266 41 H15 1.7491 -8.1323 0.0774 H 1 noname 0.0266 42 H16 2.5634 -7.6150 1.5547 H 1 noname 0.0266 43 H17 -3.7036 0.4663 -0.4347 H 1 noname 0.0267 44 H18 -3.3778 -0.0166 1.2182 H 1 noname 0.0267 45 H19 3.9267 -8.2060 -1.1076 H 1 noname 0.0266 46 H20 4.7697 -7.6699 0.3468 H 1 noname 0.0266 47 H21 -3.2070 2.0621 2.0212 H 1 noname 0.0271 48 H22 -2.3319 2.6811 0.6097 H 1 noname 0.0271 49 H23 3.1205 -10.2218 0.0913 H 1 noname 0.0266 50 H24 3.9438 -9.6713 1.5702 H 1 noname 0.0266 51 H25 -5.2672 2.6561 1.1144 H 1 noname 0.0361 52 H26 -4.6738 2.1985 -0.5343 H 1 noname 0.0361 53 H27 5.2976 -10.2948 -1.0935 H 1 noname 0.0264 54 H28 6.1209 -9.7443 0.3855 H 1 noname 0.0264 55 H29 6.2682 -12.2083 0.1495 H 1 noname 0.0230 56 H30 4.4917 -12.3103 0.1053 H 1 noname 0.0230 57 H31 5.3150 -11.7598 1.5843 H 1 noname 0.0230 58 H32 -2.8189 4.5644 -2.8628 H 1 noname 0.0544 59 H33 -3.9492 6.7024 -0.5752 H 1 noname 0.0544 60 H34 -2.5565 6.4806 -1.6914 H 1 noname 0.0544 61 H35 -1.5601 4.7269 -1.8719 H 1 noname 0.0544 62 H36 -1.5544 5.9299 2.2490 H 1 noname 0.2213 63 H37 -0.7051 1.5673 -3.0141 H 1 noname 0.2213 @BOND 1 1 21 2 2 2 26 1 3 2 63 1 4 3 25 1 5 3 62 1 6 4 25 2 7 5 26 2 8 6 21 1 9 6 23 1 10 6 24 1 11 7 8 1 12 7 9 1 13 7 27 1 14 7 28 1 15 8 10 1 16 8 29 1 17 8 30 1 18 9 11 1 19 9 31 1 20 9 32 1 21 10 12 1 22 10 33 1 23 10 34 1 24 11 13 1 25 11 35 1 26 11 36 1 27 12 14 1 28 12 37 1 29 12 38 1 30 13 15 1 31 13 39 1 32 13 40 1 33 14 16 1 34 14 41 1 35 14 42 1 36 15 17 1 37 15 43 1 38 15 44 1 39 16 18 1 40 16 45 1 41 16 46 1 42 17 19 1 43 17 47 1 44 17 48 1 45 18 20 1 46 18 49 1 47 18 50 1 48 19 21 1 49 19 51 1 50 19 52 1 51 20 22 1 52 20 53 1 53 20 54 1 54 22 55 1 55 22 56 1 56 22 57 1 57 23 25 1 58 23 59 1 59 23 60 1 60 24 26 1 61 24 58 1 62 24 61 1 @SUBSTRUCTURE 1 noname 1