@MOLECULE DB01431 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 2.5884 -5.5262 -0.6056 O.3 1 noname -0.3888 2 C1 2.4838 -4.1743 -0.1563 C.3 1 noname 0.0739 3 C2 1.3207 -3.3510 -0.8610 C.3 1 noname -0.0002 4 C3 3.7939 -3.4198 -0.5225 C.3 1 noname -0.0230 5 C4 2.5058 -4.3167 1.3880 C.3 1 noname -0.0057 6 C5 1.9470 -1.9355 -0.6672 C.3 1 noname -0.0300 7 C6 -0.1078 -3.4587 -0.2180 C.3 1 noname -0.0445 8 C7 1.0866 -3.7336 -2.3691 C.3 1 noname -0.0566 9 C8 3.4335 -2.0185 -1.0579 C.3 1 noname -0.0468 10 C9 1.4016 -5.1223 1.8082 C.2 1 noname -0.0937 11 C10 1.0059 -0.7538 -1.0442 C.3 1 noname -0.0342 12 C11 -1.0390 -2.2055 -0.4013 C.3 1 noname -0.0489 13 C12 1.2199 -5.3797 3.1004 C.2 1 noname -0.0981 14 C13 -0.2481 -0.8970 -0.0767 C.3 1 noname -0.0317 15 C14 1.7007 0.6251 -0.9321 C.3 1 noname -0.0461 16 C15 -1.1991 0.3473 -0.0881 C.3 1 noname -0.0172 17 C16 0.6984 1.7441 -1.2211 C.3 1 noname -0.0314 18 C17 -0.5134 1.6472 -0.4066 C.2 1 noname -0.0757 19 C18 -2.0441 0.4670 1.2183 C.3 1 noname -0.0461 20 C19 -1.0526 2.8258 -0.1015 C.2 1 noname -0.0800 21 C20 -2.9408 1.7346 1.2270 C.3 1 noname -0.0492 22 C21 -2.2778 3.0260 0.6759 C.3 1 noname -0.0347 23 H1 2.6337 -6.1129 0.1529 H 1 noname 0.2108 24 H2 4.3453 -3.2691 0.4056 H 1 noname 0.0296 25 H3 4.2544 -3.9624 -1.3481 H 1 noname 0.0296 26 H4 3.3965 -4.8810 1.6643 H 1 noname 0.0339 27 H5 2.3273 -3.3331 1.8223 H 1 noname 0.0339 28 H6 2.0339 -1.5954 0.3648 H 1 noname 0.0312 29 H7 -0.6043 -4.2691 -0.7516 H 1 noname 0.0273 30 H8 0.0639 -3.5375 0.8555 H 1 noname 0.0273 31 H9 1.0709 -4.8188 -2.4705 H 1 noname 0.0237 32 H10 0.1340 -3.3236 -2.7044 H 1 noname 0.0237 33 H11 1.8929 -3.3236 -2.9774 H 1 noname 0.0237 34 H12 3.9852 -1.2740 -0.4839 H 1 noname 0.0271 35 H13 3.5062 -2.0319 -2.1453 H 1 noname 0.0271 36 H14 0.6744 -5.5545 1.1209 H 1 noname 0.0570 37 H15 0.7297 -0.7930 -2.0979 H 1 noname 0.0309 38 H16 -1.2970 -2.1579 -1.4593 H 1 noname 0.0270 39 H17 -1.8260 -2.2866 0.3485 H 1 noname 0.0270 40 H18 2.0803 -5.4851 3.7613 H 1 noname 0.0534 41 H19 0.2107 -5.4851 3.4984 H 1 noname 0.0534 42 H20 0.1333 -0.9589 0.9425 H 1 noname 0.0311 43 H21 2.0028 0.7430 0.1086 H 1 noname 0.0273 44 H22 2.4477 0.6680 -1.7246 H 1 noname 0.0273 45 H23 -1.8696 0.1989 -0.9345 H 1 noname 0.0351 46 H24 1.1718 2.6784 -0.9194 H 1 noname 0.0312 47 H25 0.3630 1.6103 -2.2496 H 1 noname 0.0312 48 H26 -2.7248 -0.3842 1.2205 H 1 noname 0.0273 49 H27 -1.3308 0.5965 2.0323 H 1 noname 0.0273 50 H28 -0.4706 3.6557 -0.5022 H 1 noname 0.0575 51 H29 -3.7616 1.5148 0.5443 H 1 noname 0.0270 52 H30 -3.1458 1.9386 2.2780 H 1 noname 0.0270 53 H31 -1.9554 3.6045 1.5416 H 1 noname 0.0309 54 H32 -2.9809 3.4573 -0.0367 H 1 noname 0.0309 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 5 10 1 10 6 11 1 11 6 9 1 12 7 12 1 13 10 13 2 14 11 14 1 15 11 15 1 16 14 12 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 18 1 22 18 20 2 23 19 21 1 24 20 22 1 25 21 22 1 26 1 23 1 27 4 24 1 28 4 25 1 29 5 26 1 30 5 27 1 31 6 28 1 32 7 29 1 33 7 30 1 34 8 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 21 51 1 55 21 52 1 56 22 53 1 57 22 54 1 @SUBSTRUCTURE 1 noname 1