@MOLECULE 118984405 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2421 -2.0749 -0.1833 O.3 1 noname -0.2656 2 O2 -4.3149 0.3802 0.3885 O.3 1 noname -0.2649 3 O3 3.3915 -4.2299 3.1489 O.3 1 noname -0.2672 4 O4 5.4821 -2.5207 3.6129 O.3 1 noname -0.2678 5 N1 1.9351 0.9995 -0.1817 N.2 1 noname -0.2684 6 C1 -0.1903 -0.0467 -0.1121 C.2 1 noname -0.0276 7 C2 1.2160 -0.1638 -0.2685 C.2 1 noname 0.0012 8 C3 1.8601 -1.4519 -0.5085 C.3 1 noname 0.0609 9 C4 -0.7551 1.2746 0.1600 C.2 1 noname -0.0163 10 C5 2.8061 -1.7311 0.5679 C.2 1 noname -0.0555 11 C6 -1.0256 -1.1932 -0.2446 C.2 1 noname 0.0122 12 C7 -2.1642 1.4298 0.3169 C.2 1 noname 0.0045 13 C8 -2.4213 -1.0088 -0.0728 C.2 1 noname 0.0418 14 C9 0.0439 2.4390 0.2779 C.2 1 noname -0.0303 15 C10 -2.9811 0.2680 0.2127 C.2 1 noname 0.0454 16 C11 2.6461 -2.8639 1.3573 C.2 1 noname -0.0177 17 C12 3.8667 -0.8640 0.8033 C.2 1 noname -0.0586 18 C13 1.4341 2.2518 0.0811 C.2 1 noname -0.0138 19 C14 3.5468 -3.1297 2.3822 C.2 1 noname 0.0255 20 C15 4.7673 -1.1298 1.8281 C.2 1 noname -0.0219 21 C16 4.6074 -2.2626 2.6176 C.2 1 noname 0.0236 22 C17 -3.6602 -2.2125 -1.5334 C.3 1 noname 0.0424 23 C18 -4.6287 0.1939 1.7608 C.3 1 noname 0.0424 24 C19 2.5760 -3.9157 4.2681 C.3 1 noname 0.0424 25 C20 6.5499 -3.3112 3.1115 C.3 1 noname 0.0424 26 H1 1.1036 -2.2361 -0.5399 H 1 noname 0.0382 27 H2 2.3910 -1.4210 -1.4600 H 1 noname 0.0382 28 H3 -0.6348 -2.1116 -0.4550 H 1 noname 0.0658 29 H4 -2.5746 2.3458 0.4984 H 1 noname 0.0657 30 H5 -0.3562 3.3528 0.4908 H 1 noname 0.0645 31 H6 1.8679 -3.5002 1.1846 H 1 noname 0.0654 32 H7 3.9840 -0.0327 0.2240 H 1 noname 0.0626 33 H8 2.0664 3.0504 0.1348 H 1 noname 0.0839 34 H9 5.5456 -0.4935 2.0009 H 1 noname 0.0651 35 H10 -4.3229 -3.0733 -1.6226 H 1 noname 0.0535 36 H11 -4.1905 -1.3120 -1.8431 H 1 noname 0.0535 37 H12 -2.7880 -2.3579 -2.1708 H 1 noname 0.0535 38 H13 -5.7056 0.2845 1.9028 H 1 noname 0.0535 39 H14 -4.3027 -0.7970 2.0768 H 1 noname 0.0535 40 H15 -4.1188 0.9512 2.3562 H 1 noname 0.0535 41 H16 2.4506 -4.8040 4.8871 H 1 noname 0.0535 42 H17 1.6007 -3.5731 3.9222 H 1 noname 0.0535 43 H18 3.0507 -3.1286 4.8539 H 1 noname 0.0535 44 H19 7.2562 -3.5197 3.9152 H 1 noname 0.0535 45 H20 6.1554 -4.2497 2.7221 H 1 noname 0.0535 46 H21 7.0577 -2.7712 2.3125 H 1 noname 0.0535 @BOND 1 1 13 1 2 1 22 1 3 2 15 1 4 2 23 1 5 3 19 1 6 3 24 1 7 4 21 1 8 4 25 1 9 5 7 2 10 5 18 1 11 6 7 1 12 6 9 1 13 6 11 2 14 7 8 1 15 8 10 1 16 8 26 1 17 8 27 1 18 9 12 2 19 9 14 1 20 10 16 2 21 10 17 1 22 11 13 1 23 11 28 1 24 12 15 1 25 12 29 1 26 13 15 2 27 14 18 2 28 14 30 1 29 16 19 1 30 16 31 1 31 17 20 2 32 17 32 1 33 18 33 1 34 19 21 2 35 20 21 1 36 20 34 1 37 22 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @SUBSTRUCTURE 1 noname 1