@MOLECULE 66587026 46 46 1 SMALL USER_CHARGES @ATOM 1 O1 1.2803 3.0456 0.3385 O.3 1 noname -0.2732 2 O2 1.6685 6.6296 0.8927 O.3 1 noname -0.3892 3 O3 -3.2535 -4.2491 1.2702 O.3 1 noname -0.2095 4 O4 -4.3785 -2.5622 2.2506 O.2 1 noname -0.2544 5 N1 4.3923 5.8640 0.6809 N.3 1 noname -0.3118 6 C1 2.0206 5.3370 0.4221 C.3 1 noname 0.0904 7 C2 3.3484 4.9096 1.0507 C.3 1 noname 0.0239 8 C3 5.6611 5.4556 1.2816 C.3 1 noname 0.0012 9 C4 0.9281 4.3382 0.8092 C.3 1 noname 0.0806 10 C5 6.7535 6.4544 0.8945 C.3 1 noname -0.0500 11 C6 6.0405 4.0628 0.7745 C.3 1 noname -0.0500 12 C7 -1.6686 0.3495 1.3834 C.2 1 noname -0.0654 13 C8 -2.7111 -0.6036 1.7528 C.3 1 noname -0.0185 14 C9 0.3163 2.1643 0.6801 C.2 1 noname 0.0000 15 C10 -0.6021 0.5811 2.2442 C.2 1 noname -0.0472 16 C11 -1.7427 1.0252 0.1710 C.2 1 noname -0.0472 17 C12 0.3904 1.4885 1.8925 C.2 1 noname -0.0291 18 C13 -0.7502 1.9326 -0.1807 C.2 1 noname -0.0291 19 C14 -2.3317 -1.9964 1.2457 C.3 1 noname 0.0377 20 C15 -3.3742 -2.9495 1.6150 C.2 1 noname 0.1391 21 C16 -3.8317 -5.2569 2.0865 C.3 1 noname 0.0453 22 H1 2.1232 5.3608 -0.6628 H 1 noname 0.0638 23 H2 3.2457 4.8857 2.1356 H 1 noname 0.0455 24 H3 3.6187 3.9173 0.6895 H 1 noname 0.0455 25 H4 5.5584 5.4317 2.3665 H 1 noname 0.0459 26 H5 4.1388 6.7943 1.0196 H 1 noname 0.1225 27 H6 -0.0178 4.6427 0.3613 H 1 noname 0.0599 28 H7 0.8255 4.3144 1.8941 H 1 noname 0.0599 29 H8 6.9864 3.7583 1.2223 H 1 noname 0.0246 30 H9 7.6995 6.1499 1.3423 H 1 noname 0.0246 31 H10 6.4832 7.4466 1.2558 H 1 noname 0.0246 32 H11 6.8562 6.4782 -0.1904 H 1 noname 0.0246 33 H12 5.2622 3.3512 1.0502 H 1 noname 0.0246 34 H13 6.1431 4.0866 -0.3104 H 1 noname 0.0246 35 H14 -3.6571 -0.2991 1.3049 H 1 noname 0.0321 36 H15 -2.8138 -0.6275 2.8377 H 1 noname 0.0321 37 H16 0.8180 6.9034 0.4901 H 1 noname 0.2106 38 H17 -0.5477 0.0852 3.1338 H 1 noname 0.0626 39 H18 -2.5254 0.8552 -0.4607 H 1 noname 0.0626 40 H19 1.1731 1.6585 2.5241 H 1 noname 0.0650 41 H20 -0.8046 2.4285 -1.0704 H 1 noname 0.0650 42 H21 -2.2290 -1.9726 0.1608 H 1 noname 0.0376 43 H22 -1.3858 -2.3009 1.6935 H 1 noname 0.0376 44 H23 -3.6320 -6.2361 1.6513 H 1 noname 0.0536 45 H24 -4.9086 -5.1001 2.1494 H 1 noname 0.0536 46 H25 -3.3985 -5.2082 3.0856 H 1 noname 0.0536 @BOND 1 1 9 1 2 1 14 1 3 6 2 1 4 2 37 1 5 3 20 1 6 3 21 1 7 4 20 2 8 5 7 1 9 5 8 1 10 5 26 1 11 6 7 1 12 6 9 1 13 6 22 1 14 7 23 1 15 7 24 1 16 8 10 1 17 8 11 1 18 8 25 1 19 9 27 1 20 9 28 1 21 10 30 1 22 10 31 1 23 10 32 1 24 11 29 1 25 11 33 1 26 11 34 1 27 12 13 1 28 12 15 2 29 12 16 1 30 13 19 1 31 13 35 1 32 13 36 1 33 14 17 2 34 14 18 1 35 15 17 1 36 15 38 1 37 16 18 2 38 16 39 1 39 17 40 1 40 18 41 1 41 19 20 1 42 19 42 1 43 19 43 1 44 21 44 1 45 21 45 1 46 21 46 1 @SUBSTRUCTURE 1 noname 1