@MOLECULE 86278311 69 70 1 SMALL USER_CHARGES @ATOM 1 O1 3.8794 0.5014 -1.0069 O.3 1 noname -0.3409 2 O2 0.2842 0.5201 -2.2517 O.3 1 noname -0.3413 3 O3 6.1191 0.2458 -0.2359 O.3 1 noname -0.3413 4 O4 1.9018 2.6008 0.5213 O.3 1 noname -0.3873 5 O5 -1.1856 2.3960 -2.5081 O.3 1 noname -0.3497 6 O6 1.3245 3.3292 -3.0020 O.3 1 noname -0.3849 7 O7 4.5848 3.2662 -0.0638 O.3 1 noname -0.3849 8 O8 6.9615 1.9338 2.1018 O.3 1 noname -0.3873 9 O9 6.8990 3.5733 -1.2594 O.3 1 noname -0.3874 10 O10 0.9612 -2.0561 -3.1217 O.3 1 noname -0.3934 11 O11 8.2106 -0.7596 -1.9584 O.3 1 noname -0.3934 12 C1 2.4320 0.6962 -0.8724 C.3 1 noname 0.1179 13 C2 2.1085 2.2258 -0.8592 C.3 1 noname 0.1138 14 C3 1.6486 0.0472 -2.0742 C.3 1 noname 0.1128 15 C4 4.8040 0.7299 0.1236 C.3 1 noname 0.1869 16 C5 0.9760 2.8481 -1.7046 C.3 1 noname 0.1334 17 C6 4.9557 2.1776 0.7639 C.3 1 noname 0.1334 18 C7 6.4012 2.6781 1.0229 C.3 1 noname 0.1134 19 C8 -0.1393 1.8113 -1.7248 C.3 1 noname 0.1863 20 C9 7.1933 2.5319 -0.3150 C.3 1 noname 0.1112 21 C10 6.9646 1.1316 -1.0126 C.3 1 noname 0.1124 22 C11 1.5685 -1.4951 -1.9542 C.3 1 noname 0.0722 23 C12 8.3286 0.4330 -1.1981 C.3 1 noname 0.0722 24 C13 -2.3624 1.6055 -2.5056 C.3 1 noname 0.0500 25 C14 -3.3694 2.2638 -3.4229 C.3 1 noname -0.0295 26 C15 -4.5588 1.3224 -3.3660 C.3 1 noname -0.0511 27 C16 -5.6361 1.9384 -4.2412 C.3 1 noname -0.0532 28 C17 -6.8572 1.0276 -4.2169 C.3 1 noname -0.0533 29 C18 -7.9407 1.6491 -5.0964 C.3 1 noname -0.0535 30 C19 -9.1761 0.7484 -5.0860 C.3 1 noname -0.0561 31 C20 -10.2652 1.3658 -5.9654 C.3 1 noname -0.0654 32 H1 2.0594 0.2121 0.0374 H 1 noname 0.0661 33 H2 2.9681 2.6606 -1.3436 H 1 noname 0.0658 34 H3 2.1976 0.2938 -2.9938 H 1 noname 0.0657 35 H4 4.4726 0.0182 0.8878 H 1 noname 0.0951 36 H5 0.6112 3.7617 -1.2271 H 1 noname 0.0682 37 H6 4.3673 2.2315 1.6813 H 1 noname 0.0682 38 H7 6.4239 3.7378 1.3504 H 1 noname 0.0658 39 H8 -0.4482 1.6916 -0.6772 H 1 noname 0.0951 40 H9 8.2274 2.7176 -0.0389 H 1 noname 0.0657 41 H10 6.5137 1.2395 -2.0117 H 1 noname 0.0657 42 H11 0.9585 -1.7825 -1.0923 H 1 noname 0.0591 43 H12 2.5563 -1.9448 -1.8437 H 1 noname 0.0591 44 H13 8.7512 0.1912 -0.2234 H 1 noname 0.0591 45 H14 9.0196 1.0954 -1.7177 H 1 noname 0.0591 46 H15 1.1203 2.0443 0.7685 H 1 noname 0.2106 47 H16 1.8007 2.6080 -3.4486 H 1 noname 0.2108 48 H17 3.6654 3.4569 0.1220 H 1 noname 0.2108 49 H18 7.8755 2.2435 2.2725 H 1 noname 0.2106 50 H19 -2.7673 1.5600 -1.4946 H 1 noname 0.0567 51 H20 -2.1586 0.5764 -2.8012 H 1 noname 0.0567 52 H21 7.1309 4.4423 -0.8702 H 1 noname 0.2106 53 H22 -3.6536 3.2335 -3.0143 H 1 noname 0.0290 54 H23 -3.0161 2.3652 -4.4491 H 1 noname 0.0290 55 H24 0.9177 -3.0309 -3.0309 H 1 noname 0.2101 56 H25 -4.9194 1.2543 -2.3397 H 1 noname 0.0267 57 H26 -4.3160 0.3272 -3.7385 H 1 noname 0.0267 58 H27 -5.9063 2.9188 -3.8489 H 1 noname 0.0266 59 H28 -5.3000 2.0482 -5.2723 H 1 noname 0.0266 60 H29 9.0934 -1.1740 -2.0551 H 1 noname 0.2101 61 H30 -7.2249 0.9401 -3.1946 H 1 noname 0.0266 62 H31 -6.6207 0.0305 -4.5884 H 1 noname 0.0266 63 H32 -8.2047 2.6325 -4.7073 H 1 noname 0.0266 64 H33 -7.5969 1.7665 -6.1241 H 1 noname 0.0266 65 H34 -9.5456 0.6503 -4.0652 H 1 noname 0.0264 66 H35 -8.9117 -0.2354 -5.4737 H 1 noname 0.0264 67 H36 -11.1458 0.7236 -5.9578 H 1 noname 0.0230 68 H37 -10.5299 2.3500 -5.5787 H 1 noname 0.0230 69 H38 -9.8958 1.4639 -6.9862 H 1 noname 0.0230 @BOND 1 12 1 1 2 15 1 1 3 2 14 1 4 2 19 1 5 3 15 1 6 3 21 1 7 13 4 1 8 4 46 1 9 19 5 1 10 5 24 1 11 16 6 1 12 6 47 1 13 17 7 1 14 7 48 1 15 18 8 1 16 8 49 1 17 20 9 1 18 9 52 1 19 10 22 1 20 10 55 1 21 11 23 1 22 11 60 1 23 12 13 1 24 12 14 1 25 12 32 1 26 13 16 1 27 13 33 1 28 14 22 1 29 14 34 1 30 15 17 1 31 15 35 1 32 16 19 1 33 16 36 1 34 17 18 1 35 17 37 1 36 18 20 1 37 18 38 1 38 19 39 1 39 20 21 1 40 20 40 1 41 21 23 1 42 21 41 1 43 22 42 1 44 22 43 1 45 23 44 1 46 23 45 1 47 24 25 1 48 24 50 1 49 24 51 1 50 25 26 1 51 25 53 1 52 25 54 1 53 26 27 1 54 26 56 1 55 26 57 1 56 27 28 1 57 27 58 1 58 27 59 1 59 28 29 1 60 28 61 1 61 28 62 1 62 29 30 1 63 29 63 1 64 29 64 1 65 30 31 1 66 30 65 1 67 30 66 1 68 31 67 1 69 31 68 1 70 31 69 1 @SUBSTRUCTURE 1 noname 1