@MOLECULE 90478611 62 61 1 SMALL USER_CHARGES @ATOM 1 N1 10.1695 -1.3929 -3.2734 N.3 1 noname -0.3093 2 C1 3.8978 -1.4564 -3.5696 C.3 1 noname -0.0533 3 C2 5.2729 -1.0865 -4.1252 C.3 1 noname -0.0532 4 C3 2.8400 -0.9488 -4.5234 C.3 1 noname -0.0530 5 C4 6.3380 -1.5896 -3.1486 C.3 1 noname -0.0521 6 C5 1.4506 -1.3012 -3.9547 C.3 1 noname -0.0498 7 C6 7.7119 -1.2151 -3.6896 C.3 1 noname -0.0404 8 C7 -0.8849 -4.5285 -7.7978 C.3 1 noname -0.0530 9 C8 -0.8721 -6.0475 -7.7698 C.3 1 noname -0.0533 10 C9 -1.3623 -4.0005 -6.4274 C.3 1 noname -0.0498 11 C10 -0.4166 -6.5674 -9.1414 C.3 1 noname -0.0533 12 C11 0.3955 -0.7188 -4.9043 C.3 1 noname -0.0350 13 C12 8.8163 -1.7378 -2.7441 C.3 1 noname -0.0024 14 C13 -1.4287 -2.4687 -6.5073 C.3 1 noname -0.0350 15 C14 -0.4079 -8.1023 -9.1324 C.3 1 noname -0.0535 16 C15 -0.9253 -1.1390 -4.4825 C.2 1 noname -0.0885 17 C16 -1.7441 -1.9242 -5.2019 C.2 1 noname -0.0885 18 C17 0.0408 -8.6360 -10.4903 C.3 1 noname -0.0561 19 C18 0.0365 -10.1585 -10.4430 C.3 1 noname -0.0654 20 C19 11.2219 -1.8477 -2.3530 C.3 1 noname -0.0136 21 C20 10.5079 -2.0186 -4.5726 C.3 1 noname -0.0136 22 H1 3.7516 -0.9901 -2.5880 H 1 noname 0.0266 23 H2 3.8133 -2.5468 -3.4722 H 1 noname 0.0266 24 H3 5.3499 0.0012 -4.2302 H 1 noname 0.0266 25 H4 5.4136 -1.5528 -5.1079 H 1 noname 0.0266 26 H5 2.9084 0.1377 -4.6419 H 1 noname 0.0267 27 H6 2.9772 -1.4186 -5.5070 H 1 noname 0.0267 28 H7 6.1983 -1.1256 -2.1687 H 1 noname 0.0267 29 H8 6.2662 -2.6796 -3.0524 H 1 noname 0.0267 30 H9 1.3061 -0.8533 -2.9587 H 1 noname 0.0270 31 H10 1.3437 -2.3977 -3.8913 H 1 noname 0.0270 32 H11 7.8059 -0.1301 -3.8017 H 1 noname 0.0279 33 H12 7.8046 -1.6742 -4.6781 H 1 noname 0.0279 34 H13 -1.5640 -4.1537 -8.5715 H 1 noname 0.0267 35 H14 0.1258 -4.1539 -8.0116 H 1 noname 0.0267 36 H15 -1.8873 -6.3964 -7.5389 H 1 noname 0.0266 37 H16 -0.1824 -6.3796 -6.9806 H 1 noname 0.0266 38 H17 -2.3689 -4.3779 -6.1876 H 1 noname 0.0270 39 H18 -0.6502 -4.3099 -5.6432 H 1 noname 0.0270 40 H19 -1.1102 -6.1957 -9.9048 H 1 noname 0.0266 41 H20 0.5895 -6.1830 -9.3476 H 1 noname 0.0266 42 H21 0.4025 0.3830 -4.9607 H 1 noname 0.0309 43 H22 0.7069 -1.0402 -5.8883 H 1 noname 0.0309 44 H23 8.6469 -1.2606 -1.7614 H 1 noname 0.0430 45 H24 8.6864 -2.8248 -2.6136 H 1 noname 0.0430 46 H25 -2.1753 -2.0892 -7.2254 H 1 noname 0.0309 47 H26 -0.4774 -2.1764 -6.9289 H 1 noname 0.0309 48 H27 -1.4096 -8.4701 -8.9104 H 1 noname 0.0266 49 H28 0.2676 -8.4831 -8.3663 H 1 noname 0.0266 50 H29 -1.2596 -0.8217 -3.5836 H 1 noname 0.0572 51 H30 -2.6429 -2.1482 -4.7989 H 1 noname 0.0572 52 H31 -0.6500 -8.2945 -11.2612 H 1 noname 0.0264 53 H32 1.0445 -8.2747 -10.7141 H 1 noname 0.0264 54 H33 0.3553 -10.5529 -11.4078 H 1 noname 0.0230 55 H34 -0.9703 -10.5123 -10.2207 H 1 noname 0.0230 56 H35 0.7213 -10.4999 -9.6667 H 1 noname 0.0230 57 H36 12.1985 -1.5854 -2.7598 H 1 noname 0.0394 58 H37 11.0904 -1.3657 -1.3842 H 1 noname 0.0394 59 H38 11.5084 -1.7095 -4.8751 H 1 noname 0.0394 60 H39 9.7866 -1.7033 -5.3265 H 1 noname 0.0394 61 H40 11.1569 -2.9291 -2.2327 H 1 noname 0.0394 62 H41 10.4776 -3.1036 -4.4721 H 1 noname 0.0394 @BOND 1 1 13 1 2 1 20 1 3 1 21 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 12 1 18 6 30 1 19 6 31 1 20 7 13 1 21 7 32 1 22 7 33 1 23 8 9 1 24 8 10 1 25 8 34 1 26 8 35 1 27 9 11 1 28 9 36 1 29 9 37 1 30 10 14 1 31 10 38 1 32 10 39 1 33 11 15 1 34 11 40 1 35 11 41 1 36 12 16 1 37 12 42 1 38 12 43 1 39 13 44 1 40 13 45 1 41 14 17 1 42 14 46 1 43 14 47 1 44 15 18 1 45 15 48 1 46 15 49 1 47 16 17 2 48 16 50 1 49 17 51 1 50 18 19 1 51 18 52 1 52 18 53 1 53 19 54 1 54 19 55 1 55 19 56 1 56 20 57 1 57 20 58 1 58 20 61 1 59 21 59 1 60 21 60 1 61 21 62 1 @SUBSTRUCTURE 1 noname 1