@MOLECULE 121225494 83 87 1 SMALL USER_CHARGES @ATOM 1 O1 1.2149 9.7723 1.1227 O.3 1 noname -0.3923 2 O2 -0.7307 9.0829 4.1817 O.3 1 noname -0.3955 3 O3 -2.8169 -0.4242 3.1125 O.3 1 noname -0.3956 4 C1 -2.3797 3.9474 2.2124 C.3 1 noname -0.0197 5 C2 -2.3904 5.0616 1.0491 C.3 1 noname -0.0260 6 C3 -1.1160 6.0372 0.8570 C.3 1 noname -0.0252 7 C4 -3.8941 3.3207 2.2809 C.3 1 noname -0.0056 8 C5 -0.7273 6.6231 2.3043 C.3 1 noname -0.0256 9 C6 -1.8969 4.6300 3.5419 C.3 1 noname -0.0464 10 C7 -4.0972 2.5660 1.0056 C.2 1 noname -0.0709 11 C8 -0.6109 5.4991 3.3911 C.3 1 noname -0.0486 12 C9 -4.7022 1.1663 0.9142 C.3 1 noname -0.0114 13 C10 0.4349 7.7294 2.3629 C.3 1 noname 0.0200 14 C11 -5.1280 0.3730 2.2444 C.3 1 noname 0.0001 15 C12 -4.2320 2.4323 3.5443 C.3 1 noname -0.0429 16 C13 -3.0738 4.4970 -0.2557 C.3 1 noname -0.0308 17 C14 -1.4654 7.2988 -0.0516 C.3 1 noname -0.0448 18 C15 -5.4461 1.4424 3.3392 C.3 1 noname -0.0440 19 C16 -1.3305 2.7820 1.9515 C.3 1 noname -0.0585 20 C17 -3.7928 3.2156 -0.1373 C.2 1 noname -0.0770 21 C18 0.0427 8.9154 1.3207 C.3 1 noname 0.0620 22 C19 0.0145 5.2843 0.0627 C.3 1 noname -0.0591 23 C20 -5.0079 4.4263 2.4922 C.3 1 noname -0.0553 24 C21 -0.3478 8.3943 -0.1498 C.3 1 noname -0.0258 25 C22 -4.0662 0.1594 -0.1203 C.3 1 noname -0.0409 26 C23 -6.3899 -0.4866 1.7901 C.3 1 noname -0.0443 27 C24 -4.8303 -1.2318 -0.3194 C.3 1 noname -0.0348 28 C25 -6.2581 -1.1937 0.3853 C.3 1 noname -0.0474 29 C26 0.4918 8.4517 3.7882 C.3 1 noname 0.0513 30 C27 1.8878 7.1594 2.1992 C.3 1 noname -0.0547 31 C28 -4.2147 -0.6788 3.0184 C.3 1 noname 0.0494 32 C29 -5.0340 -1.5483 -1.8586 C.3 1 noname -0.0599 33 C30 -3.9631 -2.4704 0.1165 C.3 1 noname -0.0599 34 H1 -3.1096 5.8023 1.3976 H 1 noname 0.0317 35 H2 -1.6206 7.1756 2.6290 H 1 noname 0.0316 36 H3 -2.6714 5.2757 3.9562 H 1 noname 0.0272 37 H4 -1.6947 3.8722 4.3057 H 1 noname 0.0272 38 H5 -0.4449 5.9296 4.3776 H 1 noname 0.0270 39 H6 0.2597 4.8869 3.1740 H 1 noname 0.0270 40 H7 -5.6424 1.4601 0.4288 H 1 noname 0.0355 41 H8 -4.3885 2.9804 4.4596 H 1 noname 0.0276 42 H9 -3.3332 1.9527 3.8474 H 1 noname 0.0276 43 H10 -3.7689 5.2321 -0.6729 H 1 noname 0.0313 44 H11 -2.3389 4.3240 -1.0327 H 1 noname 0.0313 45 H12 -2.3725 7.7850 0.3135 H 1 noname 0.0273 46 H13 -1.6876 6.9781 -1.0738 H 1 noname 0.0273 47 H14 -6.3273 1.9834 3.0538 H 1 noname 0.0273 48 H15 -5.6984 1.0032 4.3094 H 1 noname 0.0273 49 H16 -1.4032 2.0053 2.7081 H 1 noname 0.0236 50 H17 -1.4480 2.3123 0.9770 H 1 noname 0.0236 51 H18 -0.3000 3.1028 2.0152 H 1 noname 0.0236 52 H19 -4.0206 2.8172 -1.0187 H 1 noname 0.0575 53 H20 -0.8670 9.5328 1.7469 H 1 noname 0.0606 54 H21 0.8294 5.9263 -0.2112 H 1 noname 0.0236 55 H22 -0.3260 4.9282 -0.9037 H 1 noname 0.0236 56 H23 0.4445 4.4502 0.5888 H 1 noname 0.0236 57 H24 -6.0137 4.0240 2.5812 H 1 noname 0.0239 58 H25 -5.0950 5.1342 1.6831 H 1 noname 0.0239 59 H26 -4.8319 4.9886 3.4130 H 1 noname 0.0239 60 H27 -0.7390 9.2650 -0.7076 H 1 noname 0.0293 61 H28 0.5309 8.0556 -0.7101 H 1 noname 0.0293 62 H29 -4.0195 0.6366 -1.0998 H 1 noname 0.0278 63 H30 -3.0208 0.0036 0.1591 H 1 noname 0.0278 64 H31 -7.2710 0.1617 1.7578 H 1 noname 0.0273 65 H32 -6.6316 -1.2492 2.5350 H 1 noname 0.0273 66 H33 -6.9564 -0.6881 -0.2909 H 1 noname 0.0272 67 H34 -6.6577 -2.2087 0.4787 H 1 noname 0.0272 68 H35 0.7738 7.7610 4.5892 H 1 noname 0.0570 69 H36 1.2662 9.2281 3.7881 H 1 noname 0.0570 70 H37 -4.5897 -0.8508 4.0333 H 1 noname 0.0569 71 H38 -4.2751 -1.6666 2.6138 H 1 noname 0.0569 72 H39 2.6296 7.9546 2.2848 H 1 noname 0.0238 73 H40 2.0699 6.7012 1.2436 H 1 noname 0.0238 74 H41 2.1135 6.4168 2.9707 H 1 noname 0.0238 75 H42 -5.5712 -2.4943 -1.9914 H 1 noname 0.0236 76 H43 -5.5755 -0.7638 -2.3718 H 1 noname 0.0236 77 H44 -4.0699 -1.6488 -2.3719 H 1 noname 0.0236 78 H45 -4.5933 -3.3239 0.3877 H 1 noname 0.0236 79 H46 -3.2374 -2.2775 0.8978 H 1 noname 0.0236 80 H47 -3.3207 -2.8073 -0.6927 H 1 noname 0.0236 81 H48 0.9143 10.4602 0.4880 H 1 noname 0.2104 82 H49 -0.5693 9.4999 5.0597 H 1 noname 0.2100 83 H50 -2.7170 0.3293 3.7618 H 1 noname 0.2100 @BOND 1 21 1 1 2 1 81 1 3 2 29 1 4 2 82 1 5 3 31 1 6 3 83 1 7 4 5 1 8 4 7 1 9 4 9 1 10 4 19 1 11 5 6 1 12 5 16 1 13 5 34 1 14 6 8 1 15 6 17 1 16 6 22 1 17 7 10 1 18 7 15 1 19 7 23 1 20 8 11 1 21 8 13 1 22 8 35 1 23 9 11 1 24 9 36 1 25 9 37 1 26 10 12 1 27 10 20 2 28 11 38 1 29 11 39 1 30 12 14 1 31 12 25 1 32 12 40 1 33 13 21 1 34 13 29 1 35 13 30 1 36 14 18 1 37 14 26 1 38 14 31 1 39 15 18 1 40 15 41 1 41 15 42 1 42 16 20 1 43 16 43 1 44 16 44 1 45 17 24 1 46 17 45 1 47 17 46 1 48 18 47 1 49 18 48 1 50 19 49 1 51 19 50 1 52 19 51 1 53 20 52 1 54 21 24 1 55 21 53 1 56 22 54 1 57 22 55 1 58 22 56 1 59 23 57 1 60 23 58 1 61 23 59 1 62 24 60 1 63 24 61 1 64 25 27 1 65 25 62 1 66 25 63 1 67 26 28 1 68 26 64 1 69 26 65 1 70 27 28 1 71 27 32 1 72 27 33 1 73 28 66 1 74 28 67 1 75 29 68 1 76 29 69 1 77 30 72 1 78 30 73 1 79 30 74 1 80 31 70 1 81 31 71 1 82 32 75 1 83 32 76 1 84 32 77 1 85 33 78 1 86 33 79 1 87 33 80 1 @SUBSTRUCTURE 1 noname 1