@MOLECULE 91800201 46 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.1412 -0.1605 -0.0660 O.3 1 noname -0.3920 2 O2 -1.8794 -2.1838 -2.5722 O.3 1 noname -0.3929 3 O3 -2.0099 3.3400 -0.0655 O.3 1 noname -0.2173 4 O4 -2.6608 1.4503 0.9396 O.2 1 noname -0.2539 5 O5 2.0654 -5.7175 -2.0695 O.3 1 noname -0.2189 6 O6 2.8822 -3.6659 -1.7766 O.2 1 noname -0.2559 7 C1 -0.3461 1.6080 0.2311 C.3 1 noname 0.0709 8 C2 -0.2534 0.0850 0.0307 C.3 1 noname 0.0687 9 C3 0.4627 1.9924 1.5114 C.3 1 noname -0.0385 10 C4 -1.0229 -0.3814 -1.2440 C.3 1 noname 0.0000 11 C5 0.5013 3.5134 1.6898 C.3 1 noname -0.0524 12 C6 -1.0571 -1.9259 -1.4274 C.3 1 noname 0.0571 13 C7 1.2682 3.8875 2.9608 C.3 1 noname -0.0533 14 C8 0.3624 -2.5145 -1.5999 C.3 1 noname -0.0176 15 C9 -1.7556 2.0877 0.3455 C.2 1 noname 0.1377 16 C10 1.2354 5.4247 3.1123 C.3 1 noname -0.0535 17 C11 0.4724 -4.0175 -1.8206 C.3 1 noname 0.0359 18 C12 1.9986 5.8599 4.3822 C.3 1 noname -0.0561 19 C13 2.0257 7.3774 4.6131 C.3 1 noname -0.0654 20 C14 1.8827 -4.4259 -1.8479 C.2 1 noname 0.1348 21 H1 0.1466 2.0737 -0.6429 H 1 noname 0.0436 22 H2 -0.6379 -0.4301 0.9118 H 1 noname 0.0609 23 H3 0.0255 1.4993 2.3871 H 1 noname 0.0275 24 H4 1.5050 1.6583 1.4515 H 1 noname 0.0275 25 H5 -2.0834 -0.0573 -1.2191 H 1 noname 0.0319 26 H6 -0.5885 0.1239 -2.1205 H 1 noname 0.0319 27 H7 -0.5085 3.8993 1.8118 H 1 noname 0.0267 28 H8 0.9495 3.9671 0.7959 H 1 noname 0.0267 29 H9 -1.5481 -2.3414 -0.5266 H 1 noname 0.0601 30 H10 0.7761 3.3951 3.8111 H 1 noname 0.0266 31 H11 2.2921 3.5112 2.8656 H 1 noname 0.0266 32 H12 0.8786 -1.9510 -2.3822 H 1 noname 0.0298 33 H13 0.8333 -2.3821 -0.6427 H 1 noname 0.0298 34 H14 0.1855 5.7435 3.1657 H 1 noname 0.0266 35 H15 1.6920 5.8618 2.2157 H 1 noname 0.0266 36 H16 1.2855 -0.9720 0.4109 H 1 noname 0.2104 37 H17 -0.0420 -4.5416 -1.0151 H 1 noname 0.0373 38 H18 0.0068 -4.3384 -2.7524 H 1 noname 0.0373 39 H19 1.5656 5.3675 5.2529 H 1 noname 0.0264 40 H20 3.0298 5.5209 4.2831 H 1 noname 0.0264 41 H21 -1.4908 -1.7470 -3.3587 H 1 noname 0.2104 42 H22 2.5811 7.5962 5.5251 H 1 noname 0.0230 43 H23 1.0055 7.7483 4.7112 H 1 noname 0.0230 44 H24 2.5099 7.8651 3.7670 H 1 noname 0.0230 45 H25 -2.8449 3.7429 0.2137 H 1 noname 0.2213 46 H26 2.9663 -5.9797 -2.2775 H 1 noname 0.2213 @BOND 1 8 1 1 2 1 36 1 3 12 2 1 4 2 41 1 5 3 15 1 6 3 45 1 7 4 15 2 8 5 20 1 9 5 46 1 10 6 20 2 11 7 8 1 12 7 9 1 13 7 15 1 14 7 21 1 15 8 10 1 16 8 22 1 17 9 11 1 18 9 23 1 19 9 24 1 20 10 12 1 21 10 25 1 22 10 26 1 23 11 13 1 24 11 27 1 25 11 28 1 26 12 14 1 27 12 29 1 28 13 16 1 29 13 30 1 30 13 31 1 31 14 17 1 32 14 32 1 33 14 33 1 34 16 18 1 35 16 34 1 36 16 35 1 37 17 20 1 38 17 37 1 39 17 38 1 40 18 19 1 41 18 39 1 42 18 40 1 43 19 42 1 44 19 43 1 45 19 44 1 @SUBSTRUCTURE 1 noname 1