@MOLECULE DB06274 63 65 1 SMALL USER_CHARGES @ATOM 1 O1 5.0695 0.3232 1.5102 O.2 1 noname -0.2947 2 C1 4.6871 -0.8348 1.2355 C.2 1 noname 0.0423 3 N1 5.4317 -1.8892 1.5951 N.3 1 noname -0.0719 4 C2 3.3689 -1.0481 0.4888 C.3 1 noname 0.0494 5 C3 6.2391 -1.8215 2.7490 C.3 1 noname 0.0888 6 C4 2.2175 -0.4635 1.3094 C.3 1 noname 0.0097 7 C5 3.1480 -2.4775 0.2898 C.3 1 noname -0.0155 8 C6 6.9459 -3.0871 2.9234 C.2 1 noname 0.1423 9 N2 0.9578 -0.6674 0.5958 N.3 1 noname -0.3021 10 C7 4.2468 -3.0354 -0.4933 C.2 1 noname -0.0546 11 O2 8.1957 -3.1094 2.9283 O.2 1 noname -0.2506 12 O3 6.2497 -4.2331 3.0793 O.3 1 noname -0.2148 13 C8 1.0210 0.0176 -0.7338 C.3 1 noname 0.0017 14 C9 -0.1916 -0.4730 1.5433 C.3 1 noname -0.0009 15 C10 4.2564 -4.3883 -0.8117 C.2 1 noname -0.0570 16 C11 5.2832 -2.2135 -0.9203 C.2 1 noname -0.0570 17 C12 -0.3818 0.4257 -1.2652 C.3 1 noname -0.0219 18 C13 -1.0201 0.8277 1.2786 C.3 1 noname -0.0306 19 C14 5.3024 -4.9194 -1.5572 C.2 1 noname -0.0605 20 C15 6.3292 -2.7446 -1.6659 C.2 1 noname -0.0605 21 C16 -1.2262 1.2422 -0.2281 C.3 1 noname 0.0234 22 C17 -0.2231 1.2422 -2.5494 C.3 1 noname -0.0604 23 C18 6.3389 -4.0975 -1.9843 C.2 1 noname -0.0616 24 C19 -0.9876 2.7315 -0.5513 C.2 1 noname -0.0453 25 C20 -2.6948 0.7309 -0.3937 C.3 1 noname -0.0552 26 C21 0.1212 3.4430 0.0554 C.2 1 noname -0.0328 27 C22 -1.7852 3.4267 -1.5529 C.2 1 noname -0.0732 28 C23 0.4136 4.7998 -0.2924 C.2 1 noname -0.0028 29 C24 -1.5160 4.7750 -1.9166 C.2 1 noname -0.0532 30 O4 1.4402 5.4595 0.2848 O.3 1 noname -0.2860 31 C25 -0.4169 5.4383 -1.2730 C.2 1 noname -0.0386 32 H1 5.3856 -2.7127 1.0121 H 1 noname 0.1316 33 H2 3.4079 -0.5917 -0.5003 H 1 noname 0.0414 34 H3 6.9882 -1.0549 2.5509 H 1 noname 0.0541 35 H4 5.5562 -1.7113 3.5914 H 1 noname 0.0541 36 H5 2.1397 -1.0453 2.2278 H 1 noname 0.0438 37 H6 2.3634 0.6156 1.3585 H 1 noname 0.0438 38 H7 3.1951 -2.9432 1.2742 H 1 noname 0.0324 39 H8 2.2478 -2.5754 -0.3169 H 1 noname 0.0324 40 H9 6.1389 -4.4155 4.0153 H 1 noname 0.2213 41 H10 1.5717 0.9416 -0.5572 H 1 noname 0.0433 42 H11 1.4147 -0.7279 -1.4247 H 1 noname 0.0433 43 H12 -0.8603 -1.3122 1.3522 H 1 noname 0.0430 44 H13 0.2680 -0.3549 2.5246 H 1 noname 0.0430 45 H14 3.4436 -5.0329 -0.4768 H 1 noname 0.0625 46 H15 5.2756 -1.1525 -0.6706 H 1 noname 0.0625 47 H16 -0.9218 -0.4967 -1.4794 H 1 noname 0.0322 48 H17 -2.0187 0.6093 1.6571 H 1 noname 0.0288 49 H18 -0.4332 1.6324 1.7216 H 1 noname 0.0288 50 H19 5.3100 -5.9804 -1.8070 H 1 noname 0.0622 51 H20 7.1420 -2.1000 -2.0008 H 1 noname 0.0622 52 H21 -0.1181 0.5670 -3.3986 H 1 noname 0.0234 53 H22 -1.1023 1.8706 -2.6914 H 1 noname 0.0234 54 H23 0.6643 1.8706 -2.4730 H 1 noname 0.0234 55 H24 7.1591 -4.5140 -2.5689 H 1 noname 0.0622 56 H25 -3.1387 0.5763 0.5897 H 1 noname 0.0239 57 H26 -3.2772 1.4705 -0.9431 H 1 noname 0.0239 58 H27 -2.6919 -0.2105 -0.9431 H 1 noname 0.0239 59 H28 0.7513 2.9449 0.7922 H 1 noname 0.0653 60 H29 -2.6133 2.9196 -2.0482 H 1 noname 0.0625 61 H30 -2.1298 5.2816 -2.6614 H 1 noname 0.0623 62 H31 1.3580 5.4067 1.2398 H 1 noname 0.2181 63 H32 -0.2032 6.4731 -1.5408 H 1 noname 0.0650 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 9 13 1 13 9 14 1 14 10 15 2 15 10 16 1 16 13 17 1 17 14 18 1 18 15 19 1 19 16 20 2 20 17 21 1 21 17 22 1 22 18 21 1 23 19 23 2 24 20 23 1 25 21 24 1 26 21 25 1 27 24 26 2 28 24 27 1 29 26 28 1 30 27 29 2 31 28 30 1 32 28 31 2 33 29 31 1 34 3 32 1 35 4 33 1 36 5 34 1 37 5 35 1 38 6 36 1 39 6 37 1 40 7 38 1 41 7 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 14 44 1 47 15 45 1 48 16 46 1 49 17 47 1 50 18 48 1 51 18 49 1 52 19 50 1 53 20 51 1 54 22 52 1 55 22 53 1 56 22 54 1 57 23 55 1 58 25 56 1 59 25 57 1 60 25 58 1 61 26 59 1 62 27 60 1 63 29 61 1 64 30 62 1 65 31 63 1 @SUBSTRUCTURE 1 noname 1