@MOLECULE 91668163 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 -6.8233 2.1160 -2.4110 O.3 1 noname -0.3949 2 O2 -4.0949 6.4966 1.2654 O.3 1 noname -0.3949 3 N1 -4.1681 3.0464 -0.0296 N.3 1 noname -0.2987 4 C1 1.2115 -0.0997 0.4158 C.3 1 noname -0.0533 5 C2 0.1237 0.8155 0.9815 C.3 1 noname -0.0532 6 C3 2.2939 -0.3203 1.4744 C.3 1 noname -0.0533 7 C4 -0.9586 1.0360 -0.0772 C.3 1 noname -0.0521 8 C5 3.3816 -1.2355 0.9087 C.3 1 noname -0.0533 9 C6 -2.0464 1.9513 0.4885 C.3 1 noname -0.0404 10 C7 4.4640 -1.4560 1.9674 C.3 1 noname -0.0533 11 C8 -3.1287 2.1718 -0.5702 C.3 1 noname -0.0016 12 C9 5.5517 -2.3713 1.4017 C.3 1 noname -0.0533 13 C10 6.6341 -2.5918 2.4604 C.3 1 noname -0.0535 14 C11 -5.2024 3.2571 -1.0412 C.3 1 noname 0.0216 15 C12 -3.5792 4.3323 0.3404 C.3 1 noname 0.0216 16 C13 7.7218 -3.5071 1.8947 C.3 1 noname -0.0561 17 C14 -4.6669 5.2476 0.9061 C.3 1 noname 0.0559 18 C15 -5.8188 1.9113 -1.4285 C.3 1 noname 0.0559 19 C16 8.8042 -3.7276 2.9533 C.3 1 noname -0.0654 20 H1 0.7724 -1.0585 0.1399 H 1 noname 0.0266 21 H2 1.6544 0.3641 -0.4656 H 1 noname 0.0266 22 H3 -0.3192 0.3517 1.8628 H 1 noname 0.0266 23 H4 0.5629 1.7743 1.2573 H 1 noname 0.0266 24 H5 1.8509 -0.7841 2.3558 H 1 noname 0.0266 25 H6 2.7330 0.6385 1.7503 H 1 noname 0.0266 26 H7 -1.3977 0.0773 -0.3531 H 1 noname 0.0267 27 H8 -0.5157 1.4998 -0.9586 H 1 noname 0.0267 28 H9 2.9425 -2.1943 0.6329 H 1 noname 0.0266 29 H10 3.8246 -0.7717 0.0274 H 1 noname 0.0266 30 H11 -2.4893 1.4875 1.3698 H 1 noname 0.0279 31 H12 -1.6073 2.9100 0.7643 H 1 noname 0.0279 32 H13 4.0210 -1.9198 2.8488 H 1 noname 0.0266 33 H14 4.9031 -0.4973 2.2433 H 1 noname 0.0266 34 H15 -3.5678 1.2131 -0.8460 H 1 noname 0.0430 35 H16 -2.6858 2.6356 -1.4515 H 1 noname 0.0430 36 H17 5.1126 -3.3300 1.1258 H 1 noname 0.0266 37 H18 5.9947 -1.9075 0.5204 H 1 noname 0.0266 38 H19 6.1911 -3.0556 3.3417 H 1 noname 0.0266 39 H20 7.0732 -1.6331 2.7362 H 1 noname 0.0266 40 H21 -5.9773 3.9091 -0.6382 H 1 noname 0.0454 41 H22 -4.7595 3.7209 -1.9226 H 1 noname 0.0454 42 H23 -3.1362 4.7961 -0.5410 H 1 noname 0.0454 43 H24 -2.8081 4.1752 1.0946 H 1 noname 0.0454 44 H25 7.2827 -4.4658 1.6188 H 1 noname 0.0264 45 H26 8.1648 -3.0433 1.0133 H 1 noname 0.0264 46 H27 -5.4380 5.4047 0.1519 H 1 noname 0.0576 47 H28 -5.1099 4.7838 1.7874 H 1 noname 0.0576 48 H29 -6.2617 1.4475 -0.5471 H 1 noname 0.0576 49 H30 -5.0438 1.2593 -1.8315 H 1 noname 0.0576 50 H31 9.5791 -4.3796 2.5503 H 1 noname 0.0230 51 H32 8.3613 -4.1914 3.8347 H 1 noname 0.0230 52 H33 9.2433 -2.7688 3.2292 H 1 noname 0.0230 53 H34 -4.7916 7.0828 1.6278 H 1 noname 0.2100 54 H35 -7.2181 1.2540 -2.6590 H 1 noname 0.2100 @BOND 1 1 18 1 2 1 54 1 3 2 17 1 4 2 53 1 5 3 11 1 6 3 14 1 7 3 15 1 8 4 5 1 9 4 6 1 10 4 20 1 11 4 21 1 12 5 7 1 13 5 22 1 14 5 23 1 15 6 8 1 16 6 24 1 17 6 25 1 18 7 9 1 19 7 26 1 20 7 27 1 21 8 10 1 22 8 28 1 23 8 29 1 24 9 11 1 25 9 30 1 26 9 31 1 27 10 12 1 28 10 32 1 29 10 33 1 30 11 34 1 31 11 35 1 32 12 13 1 33 12 36 1 34 12 37 1 35 13 16 1 36 13 38 1 37 13 39 1 38 14 18 1 39 14 40 1 40 14 41 1 41 15 17 1 42 15 42 1 43 15 43 1 44 16 19 1 45 16 44 1 46 16 45 1 47 17 46 1 48 17 47 1 49 18 48 1 50 18 49 1 51 19 50 1 52 19 51 1 53 19 52 1 @SUBSTRUCTURE 1 noname 1