@MOLECULE DB07569 51 52 1 SMALL USER_CHARGES @ATOM 1 S1 -0.8968 -0.2693 2.8254 S.3 1 noname -0.1652 2 C1 -1.9532 -0.9852 1.5558 C.3 1 noname -0.0050 3 C2 -0.9594 1.5262 2.7157 C.3 1 noname -0.0184 4 C3 -1.9000 -2.5114 1.6491 C.3 1 noname -0.0197 5 C4 -2.8024 -3.1229 0.5645 C.3 1 noname 0.0888 6 N1 -4.1689 -2.6661 0.7713 N.3 1 noname -0.0711 7 C5 -3.0098 -4.6133 0.7180 C.2 1 noname 0.1381 8 C6 -4.6073 -2.0782 -0.4678 C.2 1 noname 0.0420 9 O1 -4.1590 -5.0711 0.8980 O.2 1 noname -0.2697 10 N2 -1.8978 -5.4885 0.6571 N.3 1 noname -0.1331 11 O2 -3.9136 -2.0360 -1.5068 O.2 1 noname -0.2951 12 C7 -6.0157 -1.5147 -0.3604 C.3 1 noname 0.0327 13 C8 -1.9890 -6.8118 0.9618 C.2 1 noname -0.0022 14 C9 -6.2535 -0.6053 0.9120 C.3 1 noname -0.0419 15 C10 -6.1920 -0.8652 -1.7729 C.3 1 noname -0.0419 16 C11 -3.0023 -7.3561 1.8348 C.2 1 noname -0.0022 17 C12 -1.0108 -7.6173 0.3028 C.2 1 noname -0.0022 18 C13 -7.0980 0.6767 0.6383 C.3 1 noname -0.0499 19 C14 -5.9418 0.6675 -1.7765 C.3 1 noname -0.0499 20 C15 -3.0450 -8.7671 1.9907 C.2 1 noname 0.0043 21 C16 -1.0950 -9.0312 0.4896 C.2 1 noname 0.0043 22 C17 -6.6698 1.4487 -0.6440 C.3 1 noname -0.0442 23 N3 -2.1037 -9.5040 1.3062 N.2 1 noname -0.2557 24 C18 -5.8365 2.6698 -0.2498 C.3 1 noname -0.0625 25 H1 -2.9943 -0.7456 1.7720 H 1 noname 0.0380 26 H2 -1.5369 -0.7682 0.5721 H 1 noname 0.0380 27 H3 -0.9742 1.9513 3.7193 H 1 noname 0.0343 28 H4 -0.0815 1.8883 2.1807 H 1 noname 0.0343 29 H5 -1.8603 1.8264 2.1807 H 1 noname 0.0343 30 H6 -0.8773 -2.8041 1.4116 H 1 noname 0.0296 31 H7 -2.3347 -2.7816 2.6115 H 1 noname 0.0296 32 H8 -2.3584 -2.8439 -0.3910 H 1 noname 0.0566 33 H9 -4.7129 -2.7429 1.6188 H 1 noname 0.1318 34 H10 -0.9875 -5.1495 0.3805 H 1 noname 0.1371 35 H11 -6.7743 -2.2743 -0.1716 H 1 noname 0.0397 36 H12 -6.8491 -1.2034 1.6016 H 1 noname 0.0274 37 H13 -5.2693 -0.2458 1.2125 H 1 noname 0.0274 38 H14 -5.4135 -1.2952 -2.4031 H 1 noname 0.0274 39 H15 -7.2413 -0.9960 -2.0373 H 1 noname 0.0274 40 H16 -3.7144 -6.7203 2.3609 H 1 noname 0.0655 41 H17 -0.2325 -7.1717 -0.3168 H 1 noname 0.0655 42 H18 -8.1143 0.3300 0.4509 H 1 noname 0.0269 43 H19 -6.8968 1.3500 1.4716 H 1 noname 0.0269 44 H20 -4.8765 0.7910 -1.5819 H 1 noname 0.0269 45 H21 -6.3714 1.0324 -2.7094 H 1 noname 0.0269 46 H22 -3.7801 -9.2706 2.6185 H 1 noname 0.0839 47 H23 -0.4057 -9.7329 0.0200 H 1 noname 0.0839 48 H24 -7.6198 1.7272 -1.1002 H 1 noname 0.0300 49 H25 -5.7879 2.7411 0.8368 H 1 noname 0.0233 50 H26 -4.8289 2.5675 -0.6526 H 1 noname 0.0233 51 H27 -6.2992 3.5708 -0.6526 H 1 noname 0.0233 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 11 2 11 12 8 1 12 10 13 1 13 12 14 1 14 12 15 1 15 13 16 2 16 13 17 1 17 14 18 1 18 15 19 1 19 16 20 1 20 17 21 2 21 18 22 1 22 19 22 1 23 20 23 2 24 21 23 1 25 22 24 1 26 2 25 1 27 2 26 1 28 3 27 1 29 3 28 1 30 3 29 1 31 4 30 1 32 4 31 1 33 5 32 1 34 6 33 1 35 10 34 1 36 12 35 1 37 14 36 1 38 14 37 1 39 15 38 1 40 15 39 1 41 16 40 1 42 17 41 1 43 18 42 1 44 18 43 1 45 19 44 1 46 19 45 1 47 20 46 1 48 21 47 1 49 22 48 1 50 24 49 1 51 24 50 1 52 24 51 1 @SUBSTRUCTURE 1 noname 1