@MOLECULE DB01810 54 55 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9389 -3.1086 -0.5584 O.2 1 noname -0.2524 2 C1 -3.1963 -1.9009 -0.7525 C.2 1 noname 0.0512 3 O2 -2.4120 -0.9473 -0.2066 O.3 1 noname -0.1973 4 N1 -4.2508 -1.5527 -1.5025 N.3 1 noname -0.0297 5 C2 -1.2946 -1.3163 0.5882 C.3 1 noname 0.0828 6 C3 -5.0700 -2.5486 -2.0727 C.3 1 noname 0.0940 7 C4 -0.6135 -0.1136 1.0586 C.2 1 noname -0.0434 8 C5 -4.2694 -3.3891 -2.9584 C.2 1 noname 0.0481 9 C6 -6.1931 -1.8878 -2.8744 C.3 1 noname -0.0034 10 C7 0.4062 0.4493 0.3000 C.2 1 noname -0.0497 11 C8 -0.9849 0.4686 2.2649 C.2 1 noname -0.0497 12 O3 -4.1706 -4.6151 -2.7359 O.2 1 noname -0.2902 13 N2 -3.6405 -2.8461 -4.0097 N.3 1 noname -0.0700 14 C9 -6.9937 -1.0473 -1.9888 C.2 1 noname -0.0541 15 C10 1.0546 1.5944 0.7479 C.2 1 noname -0.0585 16 C11 -0.3365 1.6137 2.7127 C.2 1 noname -0.0585 17 C12 -2.8673 -3.6578 -4.8650 C.3 1 noname 0.0299 18 C13 -8.0787 -0.3408 -2.4944 C.2 1 noname -0.0567 19 C14 -6.6709 -0.9537 -0.6401 C.2 1 noname -0.0567 20 C15 0.6832 2.1765 1.9542 C.2 1 noname -0.0611 21 C16 -2.3021 -2.8533 -5.9033 C.2 1 noname -0.0302 22 C17 -1.7441 -4.3186 -4.0633 C.3 1 noname -0.0457 23 C18 -8.8409 0.4594 -1.6513 C.2 1 noname -0.0604 24 C19 -7.4331 -0.1536 0.2031 C.2 1 noname -0.0604 25 C20 -2.5881 -3.1130 -7.1760 C.2 1 noname 0.0411 26 C21 -8.5181 0.5530 -0.3026 C.2 1 noname -0.0616 27 C22 -2.0506 -2.3479 -8.1636 C.2 1 noname 0.1284 28 O4 -2.3194 -2.5920 -9.3597 O.2 1 noname -0.2793 29 C23 -1.2206 -1.3172 -7.8498 C.2 1 noname 0.1677 30 O5 -0.7384 -0.6309 -8.7356 O.2 1 noname -0.2779 31 H1 -4.4234 -0.5663 -1.6344 H 1 noname 0.1343 32 H2 -1.6970 -1.8238 1.4649 H 1 noname 0.0625 33 H3 -0.6061 -1.8389 -0.0759 H 1 noname 0.0625 34 H4 -5.4382 -3.1539 -1.2444 H 1 noname 0.0570 35 H5 -5.7306 -1.2110 -3.5928 H 1 noname 0.0337 36 H6 -6.8592 -2.6780 -3.2209 H 1 noname 0.0337 37 H7 0.6975 -0.0072 -0.6459 H 1 noname 0.0626 38 H8 -1.7846 0.0272 2.8597 H 1 noname 0.0626 39 H9 -3.7463 -1.8520 -4.1535 H 1 noname 0.1316 40 H10 1.8543 2.0358 0.1531 H 1 noname 0.0622 41 H11 -0.6278 2.0702 3.6587 H 1 noname 0.0622 42 H12 -3.5504 -4.3708 -5.3266 H 1 noname 0.0511 43 H13 -8.3319 -0.4142 -3.5521 H 1 noname 0.0625 44 H14 -5.8200 -1.5078 -0.2436 H 1 noname 0.0625 45 H15 1.1917 3.0745 2.3054 H 1 noname 0.0622 46 H16 -1.6311 -2.0144 -5.7187 H 1 noname 0.0593 47 H17 -1.9415 -4.2025 -2.9976 H 1 noname 0.0249 48 H18 -1.6967 -5.3791 -4.3105 H 1 noname 0.0249 49 H19 -0.7941 -3.8450 -4.3105 H 1 noname 0.0249 50 H20 -9.6918 1.0134 -2.0478 H 1 noname 0.0622 51 H21 -7.1799 -0.0801 1.2607 H 1 noname 0.0622 52 H22 -3.2554 -3.9434 -7.4070 H 1 noname 0.0661 53 H23 -9.1158 1.1804 0.3586 H 1 noname 0.0622 54 H24 -0.9281 -1.0276 -6.8405 H 1 noname 0.1134 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 4 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 1 15 11 16 2 16 17 13 1 17 14 18 2 18 14 19 1 19 15 20 2 20 16 20 1 21 17 21 1 22 17 22 1 23 18 23 1 24 19 24 2 25 21 25 2 26 23 26 2 27 24 26 1 28 25 27 1 29 27 28 2 30 27 29 1 31 29 30 2 32 4 31 1 33 5 32 1 34 5 33 1 35 6 34 1 36 9 35 1 37 9 36 1 38 10 37 1 39 11 38 1 40 13 39 1 41 15 40 1 42 16 41 1 43 17 42 1 44 18 43 1 45 19 44 1 46 20 45 1 47 21 46 1 48 22 47 1 49 22 48 1 50 22 49 1 51 23 50 1 52 24 51 1 53 25 52 1 54 26 53 1 55 29 54 1 @SUBSTRUCTURE 1 noname 1