@MOLECULE 58995446 75 78 1 SMALL USER_CHARGES @ATOM 1 O1 1.7831 0.4533 0.7749 O.3 1 noname -0.3395 2 O2 -0.6858 2.9424 2.1030 O.3 1 noname -0.3394 3 O3 -1.3329 1.5299 0.2345 O.3 1 noname -0.3422 4 O4 2.6745 2.6592 0.4984 O.3 1 noname -0.3394 5 O5 2.6524 5.4371 0.7481 O.3 1 noname -0.3878 6 O6 1.2636 6.5564 2.9263 O.3 1 noname -0.3934 7 C1 0.6630 0.8968 1.5657 C.3 1 noname 0.1162 8 C2 0.6574 2.4136 1.9672 C.3 1 noname 0.1188 9 C3 -0.6859 0.4359 0.9181 C.3 1 noname 0.0901 10 C4 1.5222 3.3209 1.0359 C.3 1 noname 0.1181 11 C5 -1.6661 -0.2984 1.8685 C.3 1 noname -0.0242 12 C6 2.0096 4.6144 1.7106 C.3 1 noname 0.1060 13 C7 -1.6252 2.7294 1.0084 C.3 1 noname 0.1846 14 C8 2.4462 1.3732 -0.1050 C.3 1 noname 0.1847 15 C9 -2.8380 -0.8579 1.0594 C.3 1 noname -0.0536 16 C10 0.8136 5.3623 2.3034 C.3 1 noname 0.0718 17 C11 -1.8422 3.9597 0.1616 C.2 1 noname -0.0385 18 C12 1.9798 1.3779 -1.5492 C.2 1 noname -0.0385 19 C13 -3.8054 -1.5826 1.9973 C.3 1 noname -0.0653 20 C14 -2.1585 5.2201 0.7876 C.2 1 noname -0.0426 21 C15 -1.7221 3.9062 -1.2731 C.2 1 noname -0.0426 22 C16 0.8209 2.1308 -1.9569 C.2 1 noname -0.0426 23 C17 2.7402 0.7052 -2.5764 C.2 1 noname -0.0426 24 C18 -2.2956 6.4105 0.0036 C.2 1 noname -0.0591 25 C19 -1.8165 5.0813 -2.0735 C.2 1 noname -0.0591 26 C20 0.4572 2.3138 -3.3239 C.2 1 noname -0.0591 27 C21 2.4010 0.8535 -3.9635 C.2 1 noname -0.0591 28 C22 -2.0973 6.3158 -1.4123 C.2 1 noname -0.0562 29 C23 1.2772 1.6848 -4.3255 C.2 1 noname -0.0562 30 C24 -2.1859 7.5333 -2.2133 C.3 1 noname 0.0053 31 C25 0.9665 1.8916 -5.7370 C.3 1 noname 0.0053 32 C26 1.7199 3.1203 -6.2504 C.3 1 noname -0.0521 33 C27 -0.8036 8.1819 -2.3101 C.3 1 noname -0.0521 34 C28 1.3942 3.3370 -7.7295 C.3 1 noname -0.0651 35 C29 -0.8965 9.4577 -3.1495 C.3 1 noname -0.0651 36 H1 0.8253 0.3254 2.4910 H 1 noname 0.0660 37 H2 1.0938 2.4516 2.9722 H 1 noname 0.0661 38 H3 -0.4515 -0.3078 0.1521 H 1 noname 0.0632 39 H4 0.9157 3.6913 0.2243 H 1 noname 0.0661 40 H5 -2.0413 0.4016 2.6150 H 1 noname 0.0294 41 H6 -1.1452 -1.1162 2.3665 H 1 noname 0.0294 42 H7 2.7134 4.3668 2.5052 H 1 noname 0.0653 43 H8 -2.5821 2.5276 1.4962 H 1 noname 0.0978 44 H9 3.4609 0.9850 -0.0685 H 1 noname 0.0978 45 H10 -3.3588 -0.0401 0.5613 H 1 noname 0.0265 46 H11 -2.4627 -1.5579 0.3129 H 1 noname 0.0265 47 H12 0.1098 5.6099 1.5088 H 1 noname 0.0591 48 H13 0.3202 4.7308 3.0422 H 1 noname 0.0591 49 H14 2.9630 6.2612 1.1780 H 1 noname 0.2106 50 H15 -4.6403 -1.9812 1.4209 H 1 noname 0.0230 51 H16 -4.1806 -0.8826 2.7439 H 1 noname 0.0230 52 H17 -3.2845 -2.4004 2.4954 H 1 noname 0.0230 53 H18 -2.2857 5.2638 1.7987 H 1 noname 0.0627 54 H19 -1.5659 3.0060 -1.7266 H 1 noname 0.0627 55 H20 0.2346 2.5516 -1.2361 H 1 noname 0.0627 56 H21 3.5299 0.1159 -2.3125 H 1 noname 0.0627 57 H22 0.4976 7.0354 3.3060 H 1 noname 0.2101 58 H23 -2.5282 7.3020 0.4414 H 1 noname 0.0625 59 H24 -1.6880 5.0422 -3.0846 H 1 noname 0.0625 60 H25 -0.3567 2.8715 -3.5829 H 1 noname 0.0625 61 H26 2.9460 0.3784 -4.6829 H 1 noname 0.0625 62 H27 -2.8812 8.2282 -1.7424 H 1 noname 0.0316 63 H28 -2.5417 7.2851 -3.2133 H 1 noname 0.0316 64 H29 -0.1059 2.0480 -5.8537 H 1 noname 0.0316 65 H30 1.2700 1.0143 -6.3082 H 1 noname 0.0316 66 H31 1.4164 3.9976 -5.6792 H 1 noname 0.0267 67 H32 2.7923 2.9639 -6.1336 H 1 noname 0.0267 68 H33 -0.4479 8.4300 -1.3101 H 1 noname 0.0267 69 H34 -0.1084 7.4869 -2.7810 H 1 noname 0.0267 70 H35 1.9310 4.2123 -8.0953 H 1 noname 0.0230 71 H36 0.3219 3.4934 -7.8463 H 1 noname 0.0230 72 H37 1.6978 2.4597 -8.3007 H 1 noname 0.0230 73 H38 0.0883 9.9198 -3.2185 H 1 noname 0.0230 74 H39 -1.5918 10.1526 -2.6786 H 1 noname 0.0230 75 H40 -1.2523 9.2095 -4.1495 H 1 noname 0.0230 @BOND 1 1 7 1 2 1 14 1 3 2 8 1 4 2 13 1 5 3 9 1 6 3 13 1 7 4 10 1 8 4 14 1 9 5 12 1 10 5 49 1 11 6 16 1 12 6 57 1 13 7 8 1 14 7 9 1 15 7 36 1 16 8 10 1 17 8 37 1 18 9 11 1 19 9 38 1 20 10 12 1 21 10 39 1 22 11 15 1 23 11 40 1 24 11 41 1 25 12 16 1 26 12 42 1 27 13 17 1 28 13 43 1 29 14 18 1 30 14 44 1 31 15 19 1 32 15 45 1 33 15 46 1 34 16 47 1 35 16 48 1 36 17 20 2 37 17 21 1 38 18 22 2 39 18 23 1 40 19 50 1 41 19 51 1 42 19 52 1 43 20 24 1 44 20 53 1 45 21 25 2 46 21 54 1 47 22 26 1 48 22 55 1 49 23 27 2 50 23 56 1 51 24 28 2 52 24 58 1 53 25 28 1 54 25 59 1 55 26 29 2 56 26 60 1 57 27 29 1 58 27 61 1 59 28 30 1 60 29 31 1 61 30 33 1 62 30 62 1 63 30 63 1 64 31 32 1 65 31 64 1 66 31 65 1 67 32 34 1 68 32 66 1 69 32 67 1 70 33 35 1 71 33 68 1 72 33 69 1 73 34 70 1 74 34 71 1 75 34 72 1 76 35 73 1 77 35 74 1 78 35 75 1 @SUBSTRUCTURE 1 noname 1