@MOLECULE 90478426 60 59 1 SMALL USER_CHARGES @ATOM 1 N1 9.7882 -1.3337 -4.2199 N.3 1 noname -0.3093 2 C1 5.4052 -0.4716 -2.0465 C.3 1 noname -0.0532 3 C2 3.9828 -0.9972 -1.8974 C.3 1 noname -0.0533 4 C3 6.1482 -1.4125 -3.0029 C.3 1 noname -0.0521 5 C4 3.2225 -0.0744 -0.9543 C.3 1 noname -0.0530 6 C5 7.5629 -0.8906 -3.1641 C.3 1 noname -0.0404 7 C6 1.7927 -0.6244 -0.7914 C.3 1 noname -0.0498 8 C7 8.3852 -1.8215 -4.0792 C.3 1 noname -0.0024 9 C8 1.0609 0.2688 0.2203 C.3 1 noname -0.0350 10 C9 -0.3475 -0.1210 0.3139 C.2 1 noname -0.0870 11 C10 10.5249 -2.2288 -5.1534 C.3 1 noname -0.0136 12 C11 10.5062 -1.3050 -2.9044 C.3 1 noname -0.0136 13 C12 -1.4097 0.6389 -0.0258 C.2 1 noname -0.0859 14 C13 0.9300 3.9655 -3.2599 C.3 1 noname -0.0498 15 C14 2.4414 4.1792 -2.9926 C.3 1 noname -0.0532 16 C15 0.5739 2.5191 -2.8636 C.3 1 noname -0.0350 17 C16 -1.3222 2.0155 -0.5222 C.3 1 noname -0.0169 18 C17 2.8528 5.5899 -3.4446 C.3 1 noname -0.0561 19 C18 -0.8730 2.2986 -2.9602 C.2 1 noname -0.0870 20 C19 -1.7176 2.0582 -1.9340 C.2 1 noname -0.0859 21 C20 4.3456 5.8479 -3.2285 C.3 1 noname -0.0654 22 H1 5.3978 0.5435 -2.4599 H 1 noname 0.0266 23 H2 5.9014 -0.4513 -1.0652 H 1 noname 0.0266 24 H3 3.4884 -1.0143 -2.8748 H 1 noname 0.0266 25 H4 3.9971 -2.0090 -1.4794 H 1 noname 0.0266 26 H5 5.6749 -1.4349 -3.9834 H 1 noname 0.0267 27 H6 6.1933 -2.4244 -2.5765 H 1 noname 0.0267 28 H7 3.2014 0.9434 -1.3702 H 1 noname 0.0267 29 H8 3.7087 -0.0393 0.0276 H 1 noname 0.0267 30 H9 7.5979 0.1326 -3.5630 H 1 noname 0.0279 31 H10 7.9188 -0.8896 -2.1359 H 1 noname 0.0279 32 H11 1.2763 -0.6047 -1.7683 H 1 noname 0.0270 33 H12 1.8041 -1.6491 -0.3947 H 1 noname 0.0270 34 H13 7.8944 -1.8426 -5.0634 H 1 noname 0.0430 35 H14 8.3704 -2.8436 -3.6728 H 1 noname 0.0430 36 H15 1.2670 1.2625 -0.1446 H 1 noname 0.0309 37 H16 1.5112 0.2681 1.2227 H 1 noname 0.0309 38 H17 -0.5371 -1.0434 0.6670 H 1 noname 0.0572 39 H18 11.5257 -0.9496 -3.0290 H 1 noname 0.0394 40 H19 10.1068 -0.5810 -2.2042 H 1 noname 0.0394 41 H20 10.4854 -2.3039 -2.4413 H 1 noname 0.0394 42 H21 11.5462 -1.8658 -5.2811 H 1 noname 0.0394 43 H22 10.0463 -2.2429 -6.1358 H 1 noname 0.0394 44 H23 10.5578 -3.2537 -4.7608 H 1 noname 0.0394 45 H24 0.3291 4.6673 -2.6500 H 1 noname 0.0270 46 H25 0.6774 4.0785 -4.3241 H 1 noname 0.0270 47 H26 -2.3335 0.2364 0.0688 H 1 noname 0.0575 48 H27 2.6379 4.0491 -1.9155 H 1 noname 0.0266 49 H28 2.9891 3.4049 -3.5468 H 1 noname 0.0266 50 H29 1.0003 2.4462 -1.8762 H 1 noname 0.0309 51 H30 1.1041 1.7466 -3.4434 H 1 noname 0.0309 52 H31 -1.8890 2.7210 0.0997 H 1 noname 0.0353 53 H32 -0.3607 2.4476 -0.3598 H 1 noname 0.0353 54 H33 2.2727 6.3312 -2.8950 H 1 noname 0.0264 55 H34 2.6385 5.6905 -4.5086 H 1 noname 0.0264 56 H35 -1.2753 2.3493 -3.8805 H 1 noname 0.0572 57 H36 -2.6956 1.9048 -2.1462 H 1 noname 0.0575 58 H37 4.5921 6.8560 -3.5615 H 1 noname 0.0230 59 H38 4.5821 5.7472 -2.1692 H 1 noname 0.0230 60 H39 4.9260 5.1241 -3.8007 H 1 noname 0.0230 @BOND 1 1 8 1 2 1 11 1 3 1 12 1 4 2 3 1 5 2 4 1 6 2 22 1 7 2 23 1 8 3 5 1 9 3 24 1 10 3 25 1 11 4 6 1 12 4 26 1 13 4 27 1 14 5 7 1 15 5 28 1 16 5 29 1 17 6 8 1 18 6 30 1 19 6 31 1 20 7 9 1 21 7 32 1 22 7 33 1 23 8 34 1 24 8 35 1 25 9 10 1 26 9 36 1 27 9 37 1 28 10 13 2 29 10 38 1 30 11 42 1 31 11 43 1 32 11 44 1 33 12 39 1 34 12 40 1 35 12 41 1 36 13 17 1 37 13 47 1 38 14 15 1 39 14 16 1 40 14 45 1 41 14 46 1 42 15 18 1 43 15 48 1 44 15 49 1 45 16 19 1 46 16 50 1 47 16 51 1 48 17 20 1 49 17 52 1 50 17 53 1 51 18 21 1 52 18 54 1 53 18 55 1 54 19 20 2 55 19 56 1 56 20 57 1 57 21 58 1 58 21 59 1 59 21 60 1 @SUBSTRUCTURE 1 noname 1