@MOLECULE 76959156 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 6.6841 -4.8374 -1.9256 O.3 1 noname -0.2774 2 N1 2.0712 -0.3582 -2.7580 N.3 1 noname -0.0957 3 N2 2.2104 -2.5507 -5.8387 N.3 1 noname -0.3080 4 N3 1.5263 1.8606 -3.4453 N.2 1 noname -0.2665 5 C1 1.6890 -1.3326 -3.7607 C.3 1 noname 0.0176 6 C2 2.7210 -1.5486 -4.9046 C.3 1 noname 0.0109 7 C3 3.1480 -0.4165 -1.7802 C.3 1 noname 0.0296 8 C4 4.0911 -1.5590 -1.7151 C.2 1 noname -0.0598 9 C5 1.2828 0.7493 -2.6879 C.2 1 noname 0.0242 10 C6 3.1802 -2.7537 -6.9137 C.3 1 noname -0.0136 11 C7 1.9959 -3.8120 -5.1312 C.3 1 noname -0.0136 12 C8 5.4833 -1.4020 -1.5388 C.2 1 noname -0.0434 13 C9 3.5873 -2.8894 -1.7860 C.2 1 noname -0.0434 14 C10 0.1875 0.7854 -1.8100 C.2 1 noname -0.0349 15 C11 6.3560 -2.5154 -1.5209 C.2 1 noname -0.0285 16 C12 4.4572 -3.9826 -1.9008 C.2 1 noname -0.0285 17 C13 5.8491 -3.7980 -1.7627 C.2 1 noname 0.0000 18 C14 -0.6369 1.9168 -1.7652 C.2 1 noname -0.0459 19 C15 0.7723 2.9917 -3.4180 C.2 1 noname -0.0082 20 C16 -0.3586 3.0297 -2.5820 C.2 1 noname -0.0601 21 C17 6.9433 -5.4382 -0.6654 C.3 1 noname 0.0423 22 H1 0.7255 -1.0551 -4.1882 H 1 noname 0.0448 23 H2 1.6072 -2.3118 -3.2889 H 1 noname 0.0448 24 H3 2.8809 -0.6082 -5.4320 H 1 noname 0.0443 25 H4 3.6648 -1.8933 -4.4821 H 1 noname 0.0443 26 H5 2.7470 -0.2192 -0.7860 H 1 noname 0.0485 27 H6 3.7348 0.4973 -1.8735 H 1 noname 0.0485 28 H7 2.7995 -3.5008 -7.6102 H 1 noname 0.0394 29 H8 3.3401 -1.8133 -7.4412 H 1 noname 0.0394 30 H9 4.1241 -3.0984 -6.4913 H 1 noname 0.0394 31 H10 1.6152 -4.5590 -5.8277 H 1 noname 0.0394 32 H11 1.2729 -3.6606 -4.3297 H 1 noname 0.0394 33 H12 2.9397 -4.1566 -4.7087 H 1 noname 0.0394 34 H13 5.8828 -0.4862 -1.3704 H 1 noname 0.0626 35 H14 2.5794 -3.0677 -1.8224 H 1 noname 0.0626 36 H15 -0.0051 -0.0170 -1.2183 H 1 noname 0.0656 37 H16 7.3578 -2.4003 -1.3690 H 1 noname 0.0650 38 H17 4.0754 -4.9020 -2.1022 H 1 noname 0.0650 39 H18 -1.4464 1.9318 -1.1344 H 1 noname 0.0624 40 H19 1.0230 3.8074 -4.0015 H 1 noname 0.0839 41 H20 -0.9692 3.8500 -2.5678 H 1 noname 0.0638 42 H21 7.6210 -6.2817 -0.7975 H 1 noname 0.0535 43 H22 6.0073 -5.7888 -0.2306 H 1 noname 0.0535 44 H23 7.4007 -4.7054 -0.0006 H 1 noname 0.0535 @BOND 1 1 17 1 2 1 21 1 3 2 5 1 4 2 7 1 5 2 9 1 6 3 6 1 7 3 10 1 8 3 11 1 9 4 9 1 10 4 19 2 11 5 6 1 12 5 22 1 13 5 23 1 14 6 24 1 15 6 25 1 16 7 8 1 17 7 26 1 18 7 27 1 19 8 12 2 20 8 13 1 21 9 14 2 22 10 28 1 23 10 29 1 24 10 30 1 25 11 31 1 26 11 32 1 27 11 33 1 28 12 15 1 29 12 34 1 30 13 16 2 31 13 35 1 32 14 18 1 33 14 36 1 34 15 17 2 35 15 37 1 36 16 17 1 37 16 38 1 38 18 20 2 39 18 39 1 40 19 20 1 41 19 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 21 44 1 @SUBSTRUCTURE 1 noname 1