@MOLECULE 76967802 48 49 1 SMALL USER_CHARGES @ATOM 1 O1 4.5736 3.7119 -3.0694 O.3 1 noname -0.3892 2 O2 2.6294 0.5985 -2.8798 O.3 1 noname -0.2665 3 O3 -0.4109 4.7323 -3.5943 O.3 1 noname -0.3323 4 O4 -2.5324 2.1010 -2.9213 O.2 1 noname -0.2629 5 N1 6.4140 1.8976 -4.2405 N.3 1 noname -0.3093 6 N2 -0.1648 1.9032 -2.9347 N.3 1 noname -0.1222 7 C1 7.0080 1.2459 -5.4067 C.3 1 noname 0.0099 8 C2 4.9772 1.6288 -4.2112 C.3 1 noname 0.0241 9 C3 4.3556 2.3109 -2.9908 C.3 1 noname 0.0904 10 C4 8.5116 1.5271 -5.4374 C.3 1 noname -0.0474 11 C5 6.7731 -0.2636 -5.3220 C.3 1 noname -0.0474 12 C6 6.3608 1.7920 -6.6809 C.3 1 noname -0.0474 13 C7 2.8520 2.0296 -2.9601 C.3 1 noname 0.0807 14 C8 1.3721 -0.0003 -2.8343 C.2 1 noname 0.0221 15 C9 0.0434 0.5628 -2.8537 C.2 1 noname 0.0056 16 C10 1.4993 -1.4137 -2.7554 C.2 1 noname -0.0241 17 C11 -1.0613 -0.3375 -2.7865 C.2 1 noname -0.0278 18 C12 0.3729 -2.2679 -2.6949 C.2 1 noname -0.0534 19 C13 -0.9034 -1.7211 -2.7099 C.2 1 noname -0.0658 20 C14 -1.3654 2.5802 -2.9647 C.2 1 noname 0.1255 21 C15 -1.3510 3.9548 -3.0204 C.2 1 noname 0.0829 22 C16 -2.3483 4.7407 -2.4648 C.2 1 noname 0.0398 23 C17 -2.0358 6.0474 -2.7680 C.2 1 noname 0.0129 24 C18 -0.8364 6.0187 -3.4714 C.2 1 noname 0.0590 25 H1 6.8463 1.5328 -3.3893 H 1 noname 0.1228 26 H2 4.5162 2.0179 -5.1190 H 1 noname 0.0455 27 H3 4.8099 0.5534 -4.1508 H 1 noname 0.0455 28 H4 4.8167 1.9219 -2.0830 H 1 noname 0.0638 29 H5 8.9544 1.0412 -6.3068 H 1 noname 0.0249 30 H6 6.8037 1.3061 -7.5504 H 1 noname 0.0249 31 H7 5.2896 1.5916 -6.6590 H 1 noname 0.0249 32 H8 6.5281 2.8674 -6.7413 H 1 noname 0.0249 33 H9 7.2160 -0.7496 -6.1914 H 1 noname 0.0249 34 H10 5.7020 -0.4640 -5.3001 H 1 noname 0.0249 35 H11 7.2342 -0.6527 -4.4142 H 1 noname 0.0249 36 H12 8.6789 2.6025 -5.4977 H 1 noname 0.0249 37 H13 8.9727 1.1381 -4.5296 H 1 noname 0.0249 38 H14 2.3910 2.4187 -3.8679 H 1 noname 0.0599 39 H15 2.4092 2.5156 -2.0907 H 1 noname 0.0599 40 H16 4.1754 4.1488 -2.2877 H 1 noname 0.2106 41 H17 2.4294 -1.8429 -2.7425 H 1 noname 0.0650 42 H18 -2.0264 -0.0515 -2.7878 H 1 noname 0.0640 43 H19 0.6130 2.4572 -2.9650 H 1 noname 0.1376 44 H20 0.5000 -3.2932 -2.6407 H 1 noname 0.0623 45 H21 -1.7258 -2.3453 -2.6655 H 1 noname 0.0623 46 H22 -3.1679 4.4034 -1.9381 H 1 noname 0.0652 47 H23 -2.6070 6.8564 -2.5275 H 1 noname 0.0644 48 H24 -0.3560 6.8379 -3.8547 H 1 noname 0.0900 @BOND 1 9 1 1 2 1 40 1 3 2 13 1 4 2 14 1 5 3 21 1 6 3 24 1 7 4 20 2 8 5 7 1 9 5 8 1 10 5 25 1 11 6 15 1 12 6 20 1 13 6 43 1 14 7 10 1 15 7 11 1 16 7 12 1 17 8 9 1 18 8 26 1 19 8 27 1 20 9 13 1 21 9 28 1 22 10 29 1 23 10 36 1 24 10 37 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 30 1 29 12 31 1 30 12 32 1 31 13 38 1 32 13 39 1 33 14 15 1 34 14 16 2 35 15 17 2 36 16 18 1 37 16 41 1 38 17 19 1 39 17 42 1 40 18 19 2 41 18 44 1 42 19 45 1 43 20 21 1 44 21 22 2 45 22 23 1 46 22 46 1 47 23 24 2 48 23 47 1 49 24 48 1 @SUBSTRUCTURE 1 noname 1