@MOLECULE DB03691 54 54 1 SMALL USER_CHARGES @ATOM 1 O1 -5.7194 -1.5746 -0.5283 O.2 1 noname -0.2859 2 C1 -4.4841 -1.7428 -0.4374 C.2 1 noname 0.0552 3 N1 -3.8800 -1.6413 0.7544 N.3 1 noname -0.0625 4 C2 -3.6995 -2.0498 -1.6298 C.3 1 noname 0.1365 5 C3 -2.4866 -1.8311 0.8569 C.3 1 noname 0.0881 6 O2 -3.8337 -0.9938 -2.5695 O.3 1 noname -0.3832 7 C4 -2.2270 -2.2061 -1.2450 C.3 1 noname 0.0680 8 C5 -2.2124 -2.9477 1.7567 C.2 1 noname 0.0461 9 C6 -1.8381 -0.5601 1.4090 C.3 1 noname -0.0248 10 C7 -1.4424 -2.5131 -2.4374 C.2 1 noname 0.1363 11 O3 -1.5908 -3.9486 1.3393 O.2 1 noname -0.2908 12 N2 -2.6271 -2.8995 3.0300 N.3 1 noname -0.0747 13 C8 -0.3261 -0.7660 1.5202 C.3 1 noname -0.0259 14 O4 -0.2071 -2.6814 -2.3465 O.2 1 noname -0.2549 15 O5 -2.0510 -2.6153 -3.6380 O.3 1 noname -0.2181 16 C9 -2.3623 -3.9778 3.8990 C.3 1 noname 0.0030 17 C10 0.2928 0.4469 2.0470 C.2 1 noname -0.0549 18 C11 -1.5222 -3.4868 5.0798 C.3 1 noname -0.0378 19 C12 0.4483 0.6083 3.4188 C.2 1 noname -0.0572 20 C13 0.7265 1.4402 1.1768 C.2 1 noname -0.0572 21 C14 -1.2348 -4.6569 6.0227 C.3 1 noname -0.0459 22 C15 1.0375 1.7631 3.9204 C.2 1 noname -0.0605 23 C16 1.3157 2.5949 1.6783 C.2 1 noname -0.0605 24 C17 -0.3947 -4.1660 7.2034 C.3 1 noname -0.0627 25 C18 -0.4672 -5.7438 5.2676 C.3 1 noname -0.0627 26 C19 1.4712 2.7563 3.0501 C.2 1 noname -0.0616 27 H1 -4.4592 -1.4276 1.5537 H 1 noname 0.1319 28 H2 -4.1094 -2.9429 -2.1014 H 1 noname 0.0703 29 H3 -2.1376 -2.0863 -0.1437 H 1 noname 0.0566 30 H4 -3.9395 -0.1616 -2.1028 H 1 noname 0.2111 31 H5 -1.8734 -1.2362 -0.8951 H 1 noname 0.0404 32 H6 -2.1464 -3.0808 -0.5997 H 1 noname 0.0404 33 H7 -1.9953 0.2217 0.6659 H 1 noname 0.0291 34 H8 -2.2135 -0.4306 2.4240 H 1 noname 0.0291 35 H9 -3.1257 -2.0728 3.3267 H 1 noname 0.1310 36 H10 -0.1534 -1.5398 2.2682 H 1 noname 0.0316 37 H11 0.0648 -0.8875 0.5100 H 1 noname 0.0316 38 H12 -2.1643 -3.5421 -3.8615 H 1 noname 0.2213 39 H13 -3.3356 -4.2871 4.2799 H 1 noname 0.0433 40 H14 -1.7578 -4.6745 3.3183 H 1 noname 0.0433 41 H15 -0.5627 -3.1681 4.6723 H 1 noname 0.0282 42 H16 -2.1406 -2.7807 5.6339 H 1 noname 0.0282 43 H17 0.1082 -0.1706 4.1013 H 1 noname 0.0625 44 H18 0.6046 1.3136 0.1010 H 1 noname 0.0625 45 H19 -2.1755 -5.0660 6.3913 H 1 noname 0.0297 46 H20 1.1594 1.8896 4.9961 H 1 noname 0.0622 47 H21 1.6558 3.3738 0.9959 H 1 noname 0.0622 48 H22 -0.0040 -5.0227 7.7525 H 1 noname 0.0233 49 H23 0.4344 -3.5627 6.8335 H 1 noname 0.0233 50 H24 -1.0159 -3.5627 7.8654 H 1 noname 0.0233 51 H25 0.0078 -6.4162 5.9820 H 1 noname 0.0233 52 H26 -1.1581 -6.3082 4.6414 H 1 noname 0.0233 53 H27 0.2958 -5.2814 4.6414 H 1 noname 0.0233 54 H28 1.9332 3.6619 3.4434 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 9 13 1 13 10 14 2 14 10 15 1 15 12 16 1 16 13 17 1 17 16 18 1 18 17 19 2 19 17 20 1 20 18 21 1 21 19 22 1 22 20 23 2 23 21 24 1 24 21 25 1 25 22 26 2 26 23 26 1 27 3 27 1 28 4 28 1 29 5 29 1 30 6 30 1 31 7 31 1 32 7 32 1 33 9 33 1 34 9 34 1 35 12 35 1 36 13 36 1 37 13 37 1 38 15 38 1 39 16 39 1 40 16 40 1 41 18 41 1 42 18 42 1 43 19 43 1 44 20 44 1 45 21 45 1 46 22 46 1 47 23 47 1 48 24 48 1 49 24 49 1 50 24 50 1 51 25 51 1 52 25 52 1 53 25 53 1 54 26 54 1 @SUBSTRUCTURE 1 noname 1