@MOLECULE 86030101 48 47 1 SMALL USER_CHARGES @ATOM 1 O1 0.8574 -2.2375 2.8907 O.3 1 noname -0.1174 2 O2 1.5879 -2.6873 3.8808 O.3 1 noname -0.1916 3 O3 2.6233 -1.6746 1.6111 O.2 1 noname -0.2335 4 C1 0.6379 -0.4813 1.2197 C.3 1 noname 0.0534 5 C2 1.5116 0.2112 0.1718 C.3 1 noname -0.0386 6 C3 0.6871 1.2732 -0.5585 C.3 1 noname -0.0523 7 C4 1.5609 1.9656 -1.6064 C.3 1 noname -0.0533 8 C5 0.1325 0.5537 2.2268 C.3 1 noname -0.0504 9 C6 -0.5549 -1.1466 0.5301 C.3 1 noname -0.0504 10 C7 0.7364 3.0276 -2.3367 C.3 1 noname -0.0535 11 C8 1.4246 -1.4947 1.9165 C.2 1 noname 0.1965 12 C9 0.7714 -3.4350 4.7699 C.3 1 noname 0.0985 13 C10 1.6101 3.7201 -3.3846 C.3 1 noname -0.0561 14 C11 1.6246 -3.9603 5.9262 C.3 1 noname -0.0241 15 C12 -0.3376 -2.5368 5.3214 C.3 1 noname -0.0329 16 C13 0.1474 -4.6137 4.0201 C.3 1 noname -0.0329 17 C14 0.7857 4.7821 -4.1148 C.3 1 noname -0.0654 18 C15 2.2486 -2.7816 6.6760 C.3 1 noname -0.0625 19 H1 1.8716 -0.5262 -0.5457 H 1 noname 0.0277 20 H2 2.3613 0.6852 0.6630 H 1 noname 0.0277 21 H3 -0.1626 0.7992 -1.0498 H 1 noname 0.0267 22 H4 0.3271 2.0105 0.1590 H 1 noname 0.0267 23 H5 1.9209 1.2283 -2.3239 H 1 noname 0.0266 24 H6 2.4106 2.4396 -1.1152 H 1 noname 0.0266 25 H7 -1.1774 -1.6399 1.2766 H 1 noname 0.0241 26 H8 -1.1423 -0.3900 0.0098 H 1 noname 0.0241 27 H9 -0.1949 -1.8840 -0.1874 H 1 noname 0.0241 28 H10 -0.4900 0.0604 2.9733 H 1 noname 0.0241 29 H11 -0.4549 1.3103 1.7065 H 1 noname 0.0241 30 H12 0.9822 1.0277 2.7180 H 1 noname 0.0241 31 H13 -0.1133 2.5536 -2.8279 H 1 noname 0.0266 32 H14 0.3764 3.7650 -1.6192 H 1 noname 0.0266 33 H15 1.9702 2.9827 -4.1021 H 1 noname 0.0264 34 H16 2.4599 4.1941 -2.8933 H 1 noname 0.0264 35 H17 0.9978 -4.5343 6.6087 H 1 noname 0.0294 36 H18 2.4147 -4.6002 5.5333 H 1 noname 0.0294 37 H19 -0.4794 -5.1877 4.7025 H 1 noname 0.0261 38 H20 -0.4604 -4.2395 3.1963 H 1 noname 0.0261 39 H21 0.9375 -5.2536 3.6271 H 1 noname 0.0261 40 H22 -0.9643 -3.1107 6.0039 H 1 noname 0.0261 41 H23 -0.9454 -2.1625 4.4976 H 1 noname 0.0261 42 H24 0.1070 -1.6970 5.8556 H 1 noname 0.0261 43 H25 1.4081 5.2754 -4.8614 H 1 noname 0.0230 44 H26 -0.0641 4.3081 -4.6061 H 1 noname 0.0230 45 H27 0.4257 5.5194 -3.3973 H 1 noname 0.0230 46 H28 2.8565 -3.1558 7.4998 H 1 noname 0.0231 47 H29 1.4586 -2.1417 7.0689 H 1 noname 0.0231 48 H30 2.8754 -2.2076 5.9935 H 1 noname 0.0231 @BOND 1 1 2 1 2 1 11 1 3 2 12 1 4 3 11 2 5 4 5 1 6 4 8 1 7 4 9 1 8 4 11 1 9 5 6 1 10 5 19 1 11 5 20 1 12 6 7 1 13 6 21 1 14 6 22 1 15 7 10 1 16 7 23 1 17 7 24 1 18 8 28 1 19 8 29 1 20 8 30 1 21 9 25 1 22 9 26 1 23 9 27 1 24 10 13 1 25 10 31 1 26 10 32 1 27 12 14 1 28 12 15 1 29 12 16 1 30 13 17 1 31 13 33 1 32 13 34 1 33 14 18 1 34 14 35 1 35 14 36 1 36 15 40 1 37 15 41 1 38 15 42 1 39 16 37 1 40 16 38 1 41 16 39 1 42 17 43 1 43 17 44 1 44 17 45 1 45 18 46 1 46 18 47 1 47 18 48 1 @SUBSTRUCTURE 1 noname 1