@MOLECULE DB04213 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -6.2124 -2.1836 0.2239 O.2 1 noname -0.2934 2 C1 -5.3979 -1.9820 1.1505 C.2 1 noname -0.0395 3 N1 -5.5798 -2.3231 2.5690 N.3 1 noname -0.0709 4 N2 -4.0939 -1.3681 1.0355 N.3 1 noname -0.0729 5 C2 -6.9834 -2.7198 2.8377 C.3 1 noname 0.0153 6 C3 -4.0664 -0.9389 -0.3507 C.3 1 noname 0.0043 7 C4 -7.0327 -3.4797 4.2253 C.3 1 noname -0.0373 8 C5 -7.9816 -1.5074 2.6692 C.3 1 noname -0.0373 9 C6 -2.6250 -0.5100 -0.4897 C.3 1 noname -0.0361 10 C7 -8.2769 -3.1490 5.1200 C.3 1 noname -0.0518 11 C8 -8.1668 -0.7112 3.9843 C.3 1 noname -0.0518 12 C9 -2.3684 -0.0058 -1.9091 C.3 1 noname -0.0266 13 C10 -8.6773 -1.6410 5.1256 C.3 1 noname -0.0532 14 C11 -0.9723 0.4041 -2.0511 C.2 1 noname -0.0549 15 C12 -0.0036 -0.5664 -2.4867 C.2 1 noname -0.0572 16 C13 -0.6144 1.7669 -1.7604 C.2 1 noname -0.0572 17 C14 1.3707 -0.1651 -2.6142 C.2 1 noname -0.0605 18 C15 0.7608 2.1650 -1.8889 C.2 1 noname -0.0605 19 C16 1.7227 1.1902 -2.3103 C.2 1 noname -0.0616 20 H1 -4.8446 -2.2895 3.2608 H 1 noname 0.1326 21 H2 -3.3820 -1.2651 1.7444 H 1 noname 0.1323 22 H3 -7.2767 -3.4194 2.0550 H 1 noname 0.0469 23 H4 -4.2405 -1.8135 -0.9774 H 1 noname 0.0433 24 H5 -4.7098 -0.0640 -0.4450 H 1 noname 0.0433 25 H6 -7.1258 -4.5377 3.9802 H 1 noname 0.0282 26 H7 -6.1694 -3.1245 4.7881 H 1 noname 0.0282 27 H8 -7.5147 -0.8165 1.9671 H 1 noname 0.0282 28 H9 -8.9571 -1.9379 2.4430 H 1 noname 0.0282 29 H10 -2.4895 0.3408 0.1781 H 1 noname 0.0283 30 H11 -2.0209 -1.4077 -0.3581 H 1 noname 0.0283 31 H12 -9.1174 -3.6752 4.6673 H 1 noname 0.0267 32 H13 -7.9776 -3.3780 6.1427 H 1 noname 0.0267 33 H14 -7.1744 -0.3707 4.2801 H 1 noname 0.0267 34 H15 -8.9581 0.0143 3.7958 H 1 noname 0.0267 35 H16 -2.5011 -0.8510 -2.5846 H 1 noname 0.0316 36 H17 -2.9602 0.8992 -2.0460 H 1 noname 0.0316 37 H18 -9.7616 -1.6432 5.0138 H 1 noname 0.0266 38 H19 -8.2237 -1.2387 6.0314 H 1 noname 0.0266 39 H20 -0.3058 -1.5882 -2.7162 H 1 noname 0.0625 40 H21 -1.3720 2.4856 -1.4482 H 1 noname 0.0625 41 H22 2.1321 -0.8758 -2.9355 H 1 noname 0.0622 42 H23 1.0685 3.1876 -1.6708 H 1 noname 0.0622 43 H24 2.7659 1.4923 -2.4036 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 10 13 1 13 11 13 1 14 12 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 12 36 1 38 13 37 1 39 13 38 1 40 15 39 1 41 16 40 1 42 17 41 1 43 18 42 1 44 19 43 1 @SUBSTRUCTURE 1 noname 1