@MOLECULE 119026117 90 89 1 SMALL USER_CHARGES @ATOM 1 O1 9.8489 -5.3813 -0.6530 O.3 1 noname 0.0000 2 O2 8.1168 -6.0734 0.6093 O.2 1 noname 0.0000 3 O3 9.9154 -1.5328 2.2675 O.3 1 noname 0.0000 4 O4 11.4339 -3.1945 2.3396 O.2 1 noname 0.0000 5 N1 12.6546 -5.6035 -0.2936 N.3 1 noname 0.0000 6 C1 11.9333 -4.3673 0.0046 C.3 1 noname 0.0000 7 C2 10.4966 -4.7005 0.4116 C.3 1 noname 0.0000 8 C3 14.0274 -5.2850 -0.6826 C.3 1 noname 0.0000 9 C4 12.6698 -6.4573 0.8931 C.3 1 noname 0.0000 10 C5 11.9877 -6.3044 -1.3897 C.3 1 noname 0.0000 11 C6 9.7418 -3.4068 0.7238 C.3 1 noname 0.0000 12 C7 3.1023 -6.9691 -3.3034 C.3 1 noname 0.0000 13 C8 1.7095 -7.4391 -2.8789 C.3 1 noname 0.0000 14 C9 4.0085 -6.8837 -2.0736 C.3 1 noname 0.0000 15 C10 0.8033 -7.5244 -4.1087 C.3 1 noname 0.0000 16 C11 5.4013 -6.4137 -2.4981 C.3 1 noname 0.0000 17 C12 -0.5895 -7.9945 -3.6843 C.3 1 noname 0.0000 18 C13 6.3075 -6.3284 -1.2683 C.3 1 noname 0.0000 19 C14 -1.4957 -8.0798 -4.9140 C.3 1 noname 0.0000 20 C15 7.7003 -5.8583 -1.6928 C.3 1 noname 0.0000 21 C16 -2.8885 -8.5499 -4.4896 C.3 1 noname 0.0000 22 C17 8.5651 -5.7769 -0.5192 C.2 1 noname 0.0000 23 C18 -3.7947 -8.6352 -5.7194 C.3 1 noname 0.0000 24 C19 10.4078 -2.7068 1.8184 C.2 1 noname 0.0000 25 C20 -6.4229 -7.5270 -9.5668 C.3 1 noname 0.0000 26 C21 -7.3529 -6.4137 -10.0531 C.3 1 noname 0.0000 27 C22 -6.7133 -7.8276 -8.0950 C.3 1 noname 0.0000 28 C23 -7.0625 -6.1131 -11.5249 C.3 1 noname 0.0000 29 C24 -5.7833 -8.9409 -7.6087 C.3 1 noname 0.0000 30 C25 -7.9925 -4.9998 -12.0112 C.3 1 noname 0.0000 31 C26 -5.0965 -9.0745 -5.3226 C.2 1 noname 0.0000 32 C27 -6.0547 -9.2218 -6.2331 C.2 1 noname 0.0000 33 C28 -7.7021 -4.6992 -13.4830 C.3 1 noname 0.0000 34 C29 -8.6321 -3.5858 -13.9693 C.3 1 noname 0.0000 35 H1 11.9220 -3.7307 -0.8801 H 1 noname 0.0000 36 H2 12.4305 -3.8447 0.8218 H 1 noname 0.0000 37 H3 10.5080 -5.3371 1.2964 H 1 noname 0.0000 38 H4 12.5254 -7.2261 -1.6121 H 1 noname 0.0000 39 H5 10.9641 -6.5419 -1.0998 H 1 noname 0.0000 40 H6 11.9763 -5.6679 -2.2745 H 1 noname 0.0000 41 H7 13.2075 -7.3789 0.6707 H 1 noname 0.0000 42 H8 11.6463 -6.6947 1.1830 H 1 noname 0.0000 43 H9 13.1670 -5.9347 1.7103 H 1 noname 0.0000 44 H10 14.5652 -6.2067 -0.9049 H 1 noname 0.0000 45 H11 14.0161 -4.6485 -1.5673 H 1 noname 0.0000 46 H12 14.5246 -4.7625 0.1346 H 1 noname 0.0000 47 H13 8.7183 -3.6442 1.0137 H 1 noname 0.0000 48 H14 9.7304 -2.7703 -0.1610 H 1 noname 0.0000 49 H15 3.0279 -5.9862 -3.7688 H 1 noname 0.0000 50 H16 3.5233 -7.6778 -4.0165 H 1 noname 0.0000 51 H17 1.2885 -6.7304 -2.1658 H 1 noname 0.0000 52 H18 1.7839 -8.4219 -2.4135 H 1 noname 0.0000 53 H19 3.5875 -6.1750 -1.3605 H 1 noname 0.0000 54 H20 4.0829 -7.8666 -1.6082 H 1 noname 0.0000 55 H21 0.7289 -6.5416 -4.5741 H 1 noname 0.0000 56 H22 1.2243 -8.2332 -4.8218 H 1 noname 0.0000 57 H23 5.3269 -5.4309 -2.9635 H 1 noname 0.0000 58 H24 5.8223 -7.1225 -3.2112 H 1 noname 0.0000 59 H25 -1.0105 -7.2857 -2.9712 H 1 noname 0.0000 60 H26 -0.5151 -8.9773 -3.2189 H 1 noname 0.0000 61 H27 5.8865 -5.6196 -0.5552 H 1 noname 0.0000 62 H28 6.3819 -7.3112 -0.8029 H 1 noname 0.0000 63 H29 -1.5701 -7.0970 -5.3794 H 1 noname 0.0000 64 H30 -1.0747 -8.7886 -5.6271 H 1 noname 0.0000 65 H31 7.6259 -4.8755 -2.1582 H 1 noname 0.0000 66 H32 8.1213 -6.5671 -2.4059 H 1 noname 0.0000 67 H33 -3.3095 -7.8411 -3.7765 H 1 noname 0.0000 68 H34 -2.8141 -9.5327 -4.0242 H 1 noname 0.0000 69 H35 -3.8691 -7.6524 -6.1848 H 1 noname 0.0000 70 H36 -3.3737 -9.3440 -6.4325 H 1 noname 0.0000 71 H37 -6.5900 -8.4254 -10.1610 H 1 noname 0.0000 72 H38 -5.3863 -7.2076 -9.6748 H 1 noname 0.0000 73 H39 -8.3894 -6.7330 -9.9452 H 1 noname 0.0000 74 H40 -7.1857 -5.5152 -9.4590 H 1 noname 0.0000 75 H41 -7.7498 -8.1470 -7.9870 H 1 noname 0.0000 76 H42 -6.5462 -6.9292 -7.5009 H 1 noname 0.0000 77 H43 -7.2296 -7.0115 -12.1191 H 1 noname 0.0000 78 H44 -6.0259 -5.7937 -11.6329 H 1 noname 0.0000 79 H45 -5.9504 -9.8393 -8.2029 H 1 noname 0.0000 80 H46 -4.7468 -8.6215 -7.7167 H 1 noname 0.0000 81 H47 -9.0290 -5.3191 -11.9033 H 1 noname 0.0000 82 H48 -7.8253 -4.1013 -11.4171 H 1 noname 0.0000 83 H49 -5.2844 -9.2690 -4.3703 H 1 noname 0.0000 84 H50 -6.9559 -9.5260 -5.9584 H 1 noname 0.0000 85 H51 -7.8692 -5.5976 -14.0772 H 1 noname 0.0000 86 H52 -6.6655 -4.3798 -13.5910 H 1 noname 0.0000 87 H53 -8.4252 -3.3717 -15.0179 H 1 noname 0.0000 88 H54 -9.6686 -3.9052 -13.8614 H 1 noname 0.0000 89 H55 -8.4649 -2.6874 -13.3752 H 1 noname 0.0000 90 H56 10.5199 -0.8604 2.6456 H 1 noname 0.0000 @BOND 1 7 1 1 2 1 22 1 3 2 22 2 4 3 24 1 5 3 90 1 6 4 24 2 7 5 6 1 8 5 8 1 9 5 9 1 10 5 10 1 11 6 7 1 12 6 35 1 13 6 36 1 14 7 11 1 15 7 37 1 16 8 44 1 17 8 45 1 18 8 46 1 19 9 41 1 20 9 42 1 21 9 43 1 22 10 38 1 23 10 39 1 24 10 40 1 25 11 24 1 26 11 47 1 27 11 48 1 28 12 13 1 29 12 14 1 30 12 49 1 31 12 50 1 32 13 15 1 33 13 51 1 34 13 52 1 35 14 16 1 36 14 53 1 37 14 54 1 38 15 17 1 39 15 55 1 40 15 56 1 41 16 18 1 42 16 57 1 43 16 58 1 44 17 19 1 45 17 59 1 46 17 60 1 47 18 20 1 48 18 61 1 49 18 62 1 50 19 21 1 51 19 63 1 52 19 64 1 53 20 22 1 54 20 65 1 55 20 66 1 56 21 23 1 57 21 67 1 58 21 68 1 59 23 31 1 60 23 69 1 61 23 70 1 62 25 26 1 63 25 27 1 64 25 71 1 65 25 72 1 66 26 28 1 67 26 73 1 68 26 74 1 69 27 29 1 70 27 75 1 71 27 76 1 72 28 30 1 73 28 77 1 74 28 78 1 75 29 32 1 76 29 79 1 77 29 80 1 78 30 33 1 79 30 81 1 80 30 82 1 81 31 32 2 82 31 83 1 83 32 84 1 84 33 34 1 85 33 85 1 86 33 86 1 87 34 87 1 88 34 88 1 89 34 89 1 @SUBSTRUCTURE 1 noname 1