@MOLECULE 109374231 79 83 1 SMALL USER_CHARGES @ATOM 1 O1 -12.4837 -4.9366 -0.8262 O.2 1 noname -0.2932 2 O2 -15.6273 0.3844 0.3349 O.3 1 noname -0.2680 3 O3 -17.7818 -3.9571 4.6559 O.2 1 noname -0.2520 4 N1 -11.2897 -6.2084 1.4491 N.3 1 noname -0.2932 5 N2 -8.7978 -6.6113 2.8801 N.3 1 noname -0.2970 6 N3 -16.9862 -0.6965 2.4392 N.3 1 noname 0.0817 7 N4 -19.4733 -1.3879 4.7694 N.3 1 noname 0.0091 8 N5 -19.8595 -0.1919 4.4164 N.2 1 noname -0.2894 9 N6 -16.5735 -2.9342 3.0380 N.2 1 noname -0.1554 10 C1 -11.3546 -6.7801 2.8452 C.3 1 noname 0.0116 11 C2 -9.9843 -5.9169 0.7684 C.3 1 noname 0.0116 12 C3 -8.8441 -6.7396 1.3715 C.3 1 noname 0.0114 13 C4 -10.0512 -6.6537 3.6801 C.3 1 noname 0.0114 14 C5 -12.0165 -4.9335 1.5120 C.3 1 noname 0.0620 15 C6 -7.9573 -7.6675 3.4786 C.3 1 noname 0.0168 16 C7 -12.5778 -4.3423 0.2727 C.2 1 noname 0.0972 17 C8 -6.5830 -7.4686 3.0888 C.2 1 noname -0.0637 18 C9 -13.2874 -3.1202 0.3427 C.2 1 noname -0.0228 19 C10 -14.3834 -3.0166 1.2148 C.2 1 noname 0.0153 20 C11 -15.1778 -1.8503 1.3199 C.2 1 noname 0.0115 21 C12 -5.5415 -8.2599 3.3822 C.2 1 noname -0.0532 22 C13 -18.0874 -0.6968 3.2354 C.2 1 noname 0.0595 23 C14 -12.9271 -2.0002 -0.4300 C.2 1 noname -0.0016 24 C15 -16.2559 -1.8303 2.2587 C.2 1 noname 0.0271 25 C16 -19.0288 0.2902 3.4759 C.2 1 noname 0.0449 26 C17 -18.3982 -1.7864 4.0433 C.2 1 noname -0.0286 27 C18 -14.8864 -0.7770 0.4263 C.2 1 noname 0.0415 28 C19 -19.1127 1.5847 2.7847 C.3 1 noname 0.0521 29 C20 -13.7288 -0.8448 -0.3871 C.2 1 noname -0.0099 30 C21 -18.9253 2.7658 3.7517 C.3 1 noname -0.0505 31 C22 -17.6044 -2.9456 3.9353 C.2 1 noname 0.1189 32 C23 -4.2472 -8.0133 2.8988 C.2 1 noname -0.0452 33 C24 -20.1113 -2.1224 5.8143 C.3 1 noname -0.0274 34 C25 -19.0228 4.0808 2.9757 C.3 1 noname -0.0650 35 C26 -3.2032 -8.8959 3.2887 C.2 1 noname -0.0523 36 C27 -3.9136 -6.9199 2.0356 C.2 1 noname -0.0523 37 C28 -16.8581 0.2162 -0.4149 C.3 1 noname 0.0506 38 C29 -1.8879 -8.6741 2.8351 C.2 1 noname -0.0593 39 C30 -2.6137 -6.7022 1.5890 C.2 1 noname -0.0593 40 C31 -1.5976 -7.5813 1.9898 C.2 1 noname -0.0633 41 C32 -17.6108 1.5473 -0.4648 C.3 1 noname -0.0410 42 H1 -12.1800 -6.3199 3.3883 H 1 noname 0.0444 43 H2 -11.4817 -7.8551 2.7173 H 1 noname 0.0444 44 H3 -10.0710 -6.1406 -0.2948 H 1 noname 0.0444 45 H4 -9.7731 -4.8585 0.9213 H 1 noname 0.0444 46 H5 -8.9691 -7.7877 1.0996 H 1 noname 0.0444 47 H6 -10.1090 -5.7674 4.3120 H 1 noname 0.0444 48 H7 -9.9837 -7.4523 4.4189 H 1 noname 0.0444 49 H8 -7.8783 -6.4853 0.9347 H 1 noname 0.0444 50 H9 -12.7971 -4.9973 2.2700 H 1 noname 0.0516 51 H10 -11.3530 -4.1760 1.9292 H 1 noname 0.0516 52 H11 -8.2964 -8.6429 3.1298 H 1 noname 0.0475 53 H12 -8.0277 -7.6994 4.5659 H 1 noname 0.0475 54 H13 -6.4210 -6.6772 2.5228 H 1 noname 0.0589 55 H14 -14.6025 -3.8304 1.7898 H 1 noname 0.0638 56 H15 -5.6957 -9.0619 3.9622 H 1 noname 0.0626 57 H16 -12.0838 -2.0190 -1.0182 H 1 noname 0.0631 58 H17 -16.7546 0.1410 1.9901 H 1 noname 0.0653 59 H18 -20.0801 1.6703 2.2898 H 1 noname 0.0332 60 H19 -18.3241 1.6652 2.0365 H 1 noname 0.0332 61 H20 -13.4532 -0.0512 -0.9593 H 1 noname 0.0650 62 H21 -19.7020 2.7365 4.5159 H 1 noname 0.0267 63 H22 -17.9464 2.6954 4.2258 H 1 noname 0.0267 64 H23 -21.1607 -2.2755 5.5624 H 1 noname 0.0453 65 H24 -20.0394 -1.5637 6.7474 H 1 noname 0.0453 66 H25 -19.6210 -3.0889 5.9308 H 1 noname 0.0453 67 H26 -18.8900 4.9179 3.6611 H 1 noname 0.0230 68 H27 -20.0017 4.1512 2.5016 H 1 noname 0.0230 69 H28 -18.2461 4.1101 2.2115 H 1 noname 0.0230 70 H29 -3.3865 -9.7024 3.9072 H 1 noname 0.0628 71 H30 -4.5809 -6.2298 1.6913 H 1 noname 0.0628 72 H31 -17.4802 -0.5350 0.0717 H 1 noname 0.0568 73 H32 -16.6243 -0.1072 -1.4292 H 1 noname 0.0568 74 H33 -1.1399 -9.3068 3.1200 H 1 noname 0.0622 75 H34 -2.4372 -5.8974 0.9751 H 1 noname 0.0622 76 H35 -18.5354 1.4209 -1.0280 H 1 noname 0.0254 77 H36 -17.8446 1.8707 0.5495 H 1 noname 0.0254 78 H37 -16.9888 2.2985 -0.9514 H 1 noname 0.0254 79 H38 -0.6508 -7.4095 1.6545 H 1 noname 0.0622 @BOND 1 1 16 2 2 2 27 1 3 2 37 1 4 3 31 2 5 4 10 1 6 4 11 1 7 4 14 1 8 5 12 1 9 5 13 1 10 5 15 1 11 6 22 1 12 6 24 1 13 6 58 1 14 7 8 1 15 7 26 1 16 7 33 1 17 8 25 2 18 9 24 2 19 9 31 1 20 10 13 1 21 10 42 1 22 10 43 1 23 11 12 1 24 11 44 1 25 11 45 1 26 12 46 1 27 12 49 1 28 13 47 1 29 13 48 1 30 14 16 1 31 14 50 1 32 14 51 1 33 15 17 1 34 15 52 1 35 15 53 1 36 16 18 1 37 17 21 2 38 17 54 1 39 18 19 2 40 18 23 1 41 19 20 1 42 19 55 1 43 20 24 1 44 20 27 2 45 21 32 1 46 21 56 1 47 22 25 1 48 22 26 2 49 23 29 2 50 23 57 1 51 25 28 1 52 26 31 1 53 27 29 1 54 28 30 1 55 28 59 1 56 28 60 1 57 29 61 1 58 30 34 1 59 30 62 1 60 30 63 1 61 32 35 2 62 32 36 1 63 33 64 1 64 33 65 1 65 33 66 1 66 34 67 1 67 34 68 1 68 34 69 1 69 35 38 1 70 35 70 1 71 36 39 2 72 36 71 1 73 37 41 1 74 37 72 1 75 37 73 1 76 38 40 2 77 38 74 1 78 39 40 1 79 39 75 1 80 40 79 1 81 41 76 1 82 41 77 1 83 41 78 1 @SUBSTRUCTURE 1 noname 1