@MOLECULE 72941636 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 6.6222 4.0755 -2.6216 O.3 1 noname -0.3688 2 O2 4.9295 1.8083 -2.5970 O.2 1 noname -0.2850 3 O3 1.3150 3.5856 8.7916 O.3 1 noname -0.2630 4 O4 3.9013 4.3881 9.2412 O.3 1 noname -0.2740 5 N1 4.1975 2.2863 -0.3301 N.3 1 noname -0.0589 6 N2 3.1546 1.7946 2.1238 N.3 1 noname -0.0609 7 N3 2.5048 2.1619 4.3678 N.2 1 noname -0.2758 8 N4 4.7788 2.3085 3.6787 N.2 1 noname -0.2685 9 N5 6.4821 3.1039 5.0723 N.3 1 noname -0.1146 10 C1 5.7855 3.8430 -1.4861 C.3 1 noname 0.1310 11 C2 3.9679 0.8299 -0.0488 C.3 1 noname 0.0192 12 C3 3.5793 3.4397 0.4459 C.3 1 noname 0.0192 13 C4 2.5615 2.9487 1.4976 C.3 1 noname 0.0193 14 C5 3.5649 0.5825 1.4383 C.3 1 noname 0.0193 15 C6 6.8138 3.7686 -0.3445 C.3 1 noname -0.0159 16 C7 4.9592 2.5472 -1.5891 C.2 1 noname 0.0573 17 C8 7.6477 5.0001 -0.6486 C.3 1 noname -0.0266 18 C9 7.5753 5.0683 -2.1844 C.3 1 noname 0.0478 19 C10 3.4661 2.0185 3.4093 C.2 1 noname 0.0681 20 C11 2.8478 2.6675 5.5826 C.2 1 noname 0.0428 21 C12 4.2113 3.0576 5.8433 C.2 1 noname -0.0680 22 C13 5.1904 2.8235 4.8521 C.2 1 noname 0.0284 23 C14 1.8413 2.8358 6.5802 C.2 1 noname 0.0375 24 C15 4.5955 3.6540 7.0689 C.2 1 noname 0.0188 25 C16 2.2362 3.4174 7.8191 C.2 1 noname 0.0619 26 C17 3.5810 3.8260 8.0562 C.2 1 noname 0.0433 27 C18 1.2771 2.4278 9.6129 C.3 1 noname 0.0424 28 H1 5.0629 4.6774 -1.3913 H 1 noname 0.0701 29 H2 3.0856 4.1207 -0.2473 H 1 noname 0.0449 30 H3 4.4001 3.9929 0.9025 H 1 noname 0.0449 31 H4 3.1840 0.4522 -0.7053 H 1 noname 0.0449 32 H5 4.8374 0.2413 -0.3413 H 1 noname 0.0449 33 H6 1.6368 2.6570 0.9998 H 1 noname 0.0449 34 H7 2.3593 3.7483 2.2103 H 1 noname 0.0449 35 H8 2.7578 -0.1490 1.4791 H 1 noname 0.0449 36 H9 4.3922 0.1636 2.0111 H 1 noname 0.0449 37 H10 6.3061 3.9004 0.6110 H 1 noname 0.0299 38 H11 7.4192 2.8668 -0.4356 H 1 noname 0.0299 39 H12 7.1653 5.8798 -0.2226 H 1 noname 0.0291 40 H13 8.6655 4.9430 -0.2628 H 1 noname 0.0291 41 H14 7.2343 6.0580 -2.4884 H 1 noname 0.0566 42 H15 8.5367 4.8446 -2.6466 H 1 noname 0.0566 43 H16 0.8764 2.5507 6.4125 H 1 noname 0.0674 44 H17 5.5573 3.9481 7.2383 H 1 noname 0.0659 45 H18 7.0008 2.8785 4.2843 H 1 noname 0.1258 46 H19 6.5795 4.0499 5.2638 H 1 noname 0.1258 47 H20 4.8554 4.6120 9.2492 H 1 noname 0.2183 48 H21 0.5333 2.5635 10.3981 H 1 noname 0.0535 49 H22 1.0119 1.5612 9.0072 H 1 noname 0.0535 50 H23 2.2568 2.2699 10.0638 H 1 noname 0.0535 @BOND 1 1 10 1 2 1 18 1 3 2 16 2 4 3 25 1 5 3 27 1 6 4 26 1 7 4 47 1 8 5 11 1 9 5 12 1 10 5 16 1 11 6 13 1 12 6 14 1 13 6 19 1 14 7 19 2 15 7 20 1 16 8 19 1 17 8 22 2 18 9 22 1 19 9 45 1 20 9 46 1 21 10 15 1 22 10 16 1 23 10 28 1 24 11 14 1 25 11 31 1 26 11 32 1 27 12 13 1 28 12 29 1 29 12 30 1 30 13 33 1 31 13 34 1 32 14 35 1 33 14 36 1 34 15 17 1 35 15 37 1 36 15 38 1 37 17 18 1 38 17 39 1 39 17 40 1 40 18 41 1 41 18 42 1 42 20 21 1 43 20 23 2 44 21 22 1 45 21 24 2 46 23 25 1 47 23 43 1 48 24 26 1 49 24 44 1 50 25 26 2 51 27 48 1 52 27 49 1 53 27 50 1 @SUBSTRUCTURE 1 noname 1