@MOLECULE 119057564 64 66 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4349 3.2589 -2.7036 O.3 1 noname -0.3799 2 O2 2.7867 2.5395 -1.1979 O.3 1 noname -0.2741 3 O3 -0.0936 8.3851 -5.3706 O.3 1 noname -0.2780 4 N1 5.7410 3.8083 -3.1330 N.3 1 noname -0.3015 5 C1 -2.8163 3.7250 -1.4979 C.3 1 noname 0.1187 6 C2 -3.0254 5.2905 -1.5814 C.3 1 noname 0.0258 7 C3 -1.3457 3.3700 -1.3628 C.2 1 noname -0.0502 8 C4 -3.5857 2.9752 -0.4545 C.2 1 noname -0.0390 9 C5 -2.2201 6.0668 -2.5711 C.2 1 noname -0.0659 10 C6 -0.7745 2.3044 -2.1177 C.2 1 noname -0.0371 11 C7 -0.4696 4.0992 -0.5142 C.2 1 noname -0.0371 12 C8 -3.5552 1.5526 -0.4614 C.2 1 noname -0.0468 13 C9 -4.3595 3.6143 0.5468 C.2 1 noname -0.0468 14 C10 1.4442 2.7736 -1.2397 C.2 1 noname 0.0008 15 C11 4.9118 3.3015 -2.0242 C.3 1 noname 0.0223 16 C12 0.5880 2.0099 -2.0531 C.2 1 noname -0.0262 17 C13 0.9082 3.8402 -0.4906 C.2 1 noname -0.0262 18 C14 -2.2738 7.4742 -2.5433 C.2 1 noname -0.0502 19 C15 -1.4071 5.4754 -3.5750 C.2 1 noname -0.0502 20 C16 3.4096 3.1639 -2.3307 C.3 1 noname 0.0661 21 C17 7.0880 3.2748 -2.8212 C.3 1 noname -0.0046 22 C18 5.7800 5.2730 -2.9149 C.3 1 noname -0.0046 23 C19 -4.2098 0.7978 0.5163 C.2 1 noname -0.0578 24 C20 -5.0335 2.8550 1.5171 C.2 1 noname -0.0578 25 C21 -1.5885 8.2651 -3.4757 C.2 1 noname -0.0309 26 C22 -0.7233 6.2475 -4.5141 C.2 1 noname -0.0309 27 C23 -4.9596 1.4492 1.5076 C.2 1 noname -0.0609 28 C24 -0.7808 7.6508 -4.4594 C.2 1 noname -0.0044 29 C25 6.0299 6.1786 -4.1433 C.3 1 noname -0.0524 30 C26 7.4866 1.9128 -3.4416 C.3 1 noname -0.0524 31 C27 1.2612 8.5798 -4.9490 C.3 1 noname 0.0423 32 H1 -4.0731 5.5276 -1.7878 H 1 noname 0.0352 33 H2 -2.7945 5.7156 -0.6154 H 1 noname 0.0352 34 H3 -1.3386 1.7631 -2.7704 H 1 noname 0.0627 35 H4 -0.8121 4.8770 0.0526 H 1 noname 0.0627 36 H5 -3.1098 3.7718 -3.4565 H 1 noname 0.2118 37 H6 -3.0385 1.0419 -1.1801 H 1 noname 0.0626 38 H7 -4.4276 4.6333 0.5822 H 1 noname 0.0626 39 H8 5.0474 3.9372 -1.1492 H 1 noname 0.0454 40 H9 5.2766 2.3171 -1.7311 H 1 noname 0.0454 41 H10 0.9828 1.2764 -2.6452 H 1 noname 0.0650 42 H11 1.5467 4.4394 0.0419 H 1 noname 0.0650 43 H12 -2.8397 7.9314 -1.8287 H 1 noname 0.0626 44 H13 -1.3048 4.4707 -3.6630 H 1 noname 0.0626 45 H14 2.9779 4.1531 -2.4834 H 1 noname 0.0585 46 H15 3.2315 2.5545 -3.2167 H 1 noname 0.0585 47 H16 7.2216 3.2347 -1.7401 H 1 noname 0.0427 48 H17 7.8033 4.0058 -3.1982 H 1 noname 0.0427 49 H18 4.8674 5.5896 -2.4098 H 1 noname 0.0427 50 H19 6.6015 5.4592 -2.2232 H 1 noname 0.0427 51 H20 -4.1384 -0.2239 0.4918 H 1 noname 0.0622 52 H21 -5.5846 3.3230 2.2390 H 1 noname 0.0622 53 H22 -1.6756 9.2769 -3.4205 H 1 noname 0.0650 54 H23 -0.1634 5.7842 -5.2390 H 1 noname 0.0650 55 H24 -5.4513 0.9006 2.2093 H 1 noname 0.0622 56 H25 6.0316 7.2228 -3.8305 H 1 noname 0.0243 57 H26 5.2402 6.0207 -4.8778 H 1 noname 0.0243 58 H27 6.9940 5.9308 -4.5873 H 1 noname 0.0243 59 H28 8.4966 1.6514 -3.1258 H 1 noname 0.0243 60 H29 6.7907 1.1436 -3.1069 H 1 noname 0.0243 61 H30 7.4531 1.9850 -4.5287 H 1 noname 0.0243 62 H31 1.7924 9.1710 -5.6949 H 1 noname 0.0535 63 H32 1.2725 9.1049 -3.9939 H 1 noname 0.0535 64 H33 1.7496 7.6118 -4.8373 H 1 noname 0.0535 @BOND 1 1 5 1 2 1 36 1 3 2 14 1 4 2 20 1 5 3 28 1 6 3 31 1 7 4 15 1 8 4 21 1 9 4 22 1 10 5 6 1 11 5 7 1 12 5 8 1 13 6 9 1 14 6 32 1 15 6 33 1 16 7 10 2 17 7 11 1 18 8 12 2 19 8 13 1 20 9 18 2 21 9 19 1 22 10 16 1 23 10 34 1 24 11 17 2 25 11 35 1 26 12 23 1 27 12 37 1 28 13 24 2 29 13 38 1 30 14 16 2 31 14 17 1 32 15 20 1 33 15 39 1 34 15 40 1 35 16 41 1 36 17 42 1 37 18 25 1 38 18 43 1 39 19 26 2 40 19 44 1 41 20 45 1 42 20 46 1 43 21 30 1 44 21 47 1 45 21 48 1 46 22 29 1 47 22 49 1 48 22 50 1 49 23 27 2 50 23 51 1 51 24 27 1 52 24 52 1 53 25 28 2 54 25 53 1 55 26 28 1 56 26 54 1 57 27 55 1 58 29 56 1 59 29 57 1 60 29 58 1 61 30 59 1 62 30 60 1 63 30 61 1 64 31 62 1 65 31 63 1 66 31 64 1 @SUBSTRUCTURE 1 noname 1