@MOLECULE 90479535 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 6.5223 1.3032 3.2711 O.3 1 noname -0.2818 2 O2 2.3861 -0.7501 3.9526 O.3 1 noname -0.2089 3 O3 3.3598 0.4110 5.6188 O.2 1 noname -0.2566 4 O4 -0.2218 7.2646 -3.1748 O.3 1 noname -0.2661 5 O5 -0.7167 8.1380 -0.6176 O.3 1 noname -0.2650 6 N1 3.3004 1.3712 -0.3941 N.3 1 noname -0.2942 7 N2 1.0132 3.8643 0.9343 N.3 1 noname -0.0849 8 C1 5.1274 1.3199 1.2506 C.3 1 noname 0.0053 9 C2 3.9669 0.7482 2.1632 C.3 1 noname 0.0002 10 C3 2.2038 1.6091 0.6286 C.3 1 noname 0.0488 11 C4 2.6868 1.6166 2.1100 C.3 1 noname -0.0245 12 C5 4.6203 1.9872 -0.0810 C.3 1 noname 0.0048 13 C6 6.1140 2.1398 2.1500 C.3 1 noname 0.0653 14 C7 1.4484 2.8071 0.2098 C.2 1 noname -0.1134 15 C8 2.9362 1.3499 -1.8468 C.3 1 noname 0.0030 16 C9 1.1695 2.9928 -1.1546 C.2 1 noname -0.0389 17 C10 1.6077 2.0634 -2.2239 C.3 1 noname 0.0238 18 C11 4.2961 0.5578 3.5660 C.2 1 noname 0.0938 19 C12 0.6135 4.2558 -1.2568 C.2 1 noname -0.0317 20 C13 7.3844 2.5643 1.3831 C.3 1 noname -0.0378 21 C14 5.5130 0.8414 4.0419 C.2 1 noname 0.0082 22 C15 0.4639 4.7377 0.0605 C.2 1 noname -0.0868 23 C16 3.3454 0.0805 4.4134 C.2 1 noname 0.1095 24 C17 0.3598 5.0757 -2.4104 C.2 1 noname 0.0040 25 C18 -0.0637 6.0409 0.3331 C.2 1 noname -0.0018 26 C19 -0.0482 6.4110 -2.1434 C.2 1 noname 0.0372 27 C20 -0.2802 6.8744 -0.8056 C.2 1 noname 0.0413 28 C21 1.1016 -0.7564 4.5579 C.3 1 noname 0.0457 29 C22 0.9997 7.9370 -3.4434 C.3 1 noname 0.0424 30 C23 -2.1366 8.1540 -0.6235 C.3 1 noname 0.0424 31 H1 5.7114 0.4648 0.9016 H 1 noname 0.0349 32 H2 3.7002 -0.2291 1.7461 H 1 noname 0.0360 33 H3 1.5220 0.7545 0.5675 H 1 noname 0.0531 34 H4 1.9199 1.1725 2.7445 H 1 noname 0.0293 35 H5 2.9349 2.6195 2.4575 H 1 noname 0.0293 36 H6 4.4934 3.0585 0.0748 H 1 noname 0.0434 37 H7 5.3447 1.8347 -0.8810 H 1 noname 0.0434 38 H8 5.6101 3.0299 2.5491 H 1 noname 0.0609 39 H9 2.9075 0.3188 -2.1991 H 1 noname 0.0434 40 H10 3.7407 1.8797 -2.3569 H 1 noname 0.0434 41 H11 0.8317 1.3181 -2.3981 H 1 noname 0.0330 42 H12 1.6743 2.5807 -3.1811 H 1 noname 0.0330 43 H13 1.0822 3.9742 1.8955 H 1 noname 0.1525 44 H14 7.1052 3.1926 0.5374 H 1 noname 0.0257 45 H15 7.9036 1.6770 1.0208 H 1 noname 0.0257 46 H16 8.0414 3.1230 2.0496 H 1 noname 0.0257 47 H17 5.6832 0.7062 5.0077 H 1 noname 0.0900 48 H18 0.4659 4.7214 -3.3609 H 1 noname 0.0658 49 H19 -0.2719 6.3539 1.2813 H 1 noname 0.0671 50 H20 0.4665 -1.4855 4.0549 H 1 noname 0.0536 51 H21 0.6551 0.2343 4.4731 H 1 noname 0.0536 52 H22 1.1974 -1.0229 5.6105 H 1 noname 0.0536 53 H23 0.8596 8.6262 -4.2761 H 1 noname 0.0535 54 H24 1.3099 8.4939 -2.5592 H 1 noname 0.0535 55 H25 1.7673 7.2072 -3.7010 H 1 noname 0.0535 56 H26 -2.4891 9.1742 -0.4717 H 1 noname 0.0535 57 H27 -2.5105 7.5174 0.1784 H 1 noname 0.0535 58 H28 -2.5002 7.7827 -1.5816 H 1 noname 0.0535 @BOND 1 1 13 1 2 1 21 1 3 2 23 1 4 2 28 1 5 3 23 2 6 4 26 1 7 4 29 1 8 5 27 1 9 5 30 1 10 6 10 1 11 6 12 1 12 6 15 1 13 7 14 1 14 7 22 1 15 7 43 1 16 8 9 1 17 8 12 1 18 8 13 1 19 8 31 1 20 9 11 1 21 9 18 1 22 9 32 1 23 10 11 1 24 10 14 1 25 10 33 1 26 11 34 1 27 11 35 1 28 12 36 1 29 12 37 1 30 13 20 1 31 13 38 1 32 14 16 2 33 15 17 1 34 15 39 1 35 15 40 1 36 16 17 1 37 16 19 1 38 17 41 1 39 17 42 1 40 18 21 2 41 18 23 1 42 19 22 1 43 19 24 2 44 20 44 1 45 20 45 1 46 20 46 1 47 21 47 1 48 22 25 2 49 24 26 1 50 24 48 1 51 25 27 1 52 25 49 1 53 26 27 2 54 28 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 30 58 1 @SUBSTRUCTURE 1 noname 1