@MOLECULE 112500416 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3985 -7.2421 -2.3361 O.3 1 noname -0.3895 2 O2 -3.7105 2.3673 1.9548 O.3 1 noname -0.3889 3 C1 -0.1835 -3.6324 -1.4553 C.3 1 noname -0.0297 4 C2 -1.0501 -4.7854 -2.0912 C.3 1 noname -0.0008 5 C3 -0.7590 -2.1465 -1.5935 C.3 1 noname -0.0314 6 C4 -2.1903 -2.1627 -0.9055 C.3 1 noname -0.0288 7 C5 -2.8798 -0.7605 -0.6514 C.3 1 noname -0.0083 8 C6 -0.2217 -6.0445 -1.5847 C.3 1 noname 0.0677 9 C7 -2.5088 -4.6775 -1.5639 C.3 1 noname -0.0445 10 C8 -3.0969 -3.2397 -1.6111 C.3 1 noname -0.0487 11 C9 1.2615 -4.0305 -1.8380 C.3 1 noname -0.0468 12 C10 0.1374 -0.9699 -1.0255 C.3 1 noname -0.0371 13 C11 1.2574 -5.5789 -1.6839 C.3 1 noname -0.0236 14 C12 -1.8825 0.2311 -0.1476 C.2 1 noname -0.0620 15 C13 -0.6054 0.3825 -0.8445 C.3 1 noname -0.0285 16 C14 -1.1972 -4.7541 -3.6610 C.3 1 noname -0.0566 17 C15 -4.0433 -1.0233 0.3864 C.3 1 noname -0.0411 18 C16 -3.5774 -0.1629 -1.9096 C.3 1 noname -0.0556 19 C17 -0.4122 -6.5448 -0.1192 C.3 1 noname -0.0355 20 C18 0.9173 -1.2392 0.2748 C.3 1 noname -0.0619 21 C19 -4.5080 0.1968 1.2151 C.3 1 noname -0.0225 22 C20 -2.0882 0.9899 0.9451 C.2 1 noname -0.0595 23 C21 -3.3083 1.0202 1.7550 C.3 1 noname 0.0725 24 H1 -0.1867 -3.7723 -0.3649 H 1 noname 0.0312 25 H2 -0.8991 -1.9141 -2.6565 H 1 noname 0.0311 26 H3 -1.9821 -2.5498 0.1000 H 1 noname 0.0314 27 H4 -2.5549 -5.0557 -0.5427 H 1 noname 0.0273 28 H5 -3.1517 -5.3536 -2.1276 H 1 noname 0.0273 29 H6 -4.0867 -3.2368 -1.1546 H 1 noname 0.0270 30 H7 -3.2017 -2.9213 -2.6482 H 1 noname 0.0270 31 H8 1.9597 -3.5960 -1.1225 H 1 noname 0.0271 32 H9 1.4512 -3.7662 -2.8783 H 1 noname 0.0271 33 H10 0.9166 -0.7660 -1.7545 H 1 noname 0.0306 34 H11 1.7870 -5.8547 -0.7720 H 1 noname 0.0296 35 H12 1.7591 -6.0077 -2.5514 H 1 noname 0.0296 36 H13 -0.7758 0.8369 -1.8205 H 1 noname 0.0315 37 H14 0.0234 1.1066 -0.3266 H 1 noname 0.0315 38 H15 -1.8129 -5.5931 -3.9850 H 1 noname 0.0237 39 H16 -1.6690 -3.8191 -3.9632 H 1 noname 0.0237 40 H17 -0.2112 -4.8285 -4.1198 H 1 noname 0.0237 41 H18 -4.8987 -1.4592 -0.1295 H 1 noname 0.0276 42 H19 -3.6303 -1.7244 1.1117 H 1 noname 0.0276 43 H20 -4.0257 0.7974 -1.6547 H 1 noname 0.0239 44 H21 -4.3536 -0.8464 -2.2537 H 1 noname 0.0239 45 H22 -2.8409 -0.0216 -2.7006 H 1 noname 0.0239 46 H23 -0.2991 -5.7066 0.5684 H 1 noname 0.0260 47 H24 -1.4081 -6.9738 -0.0083 H 1 noname 0.0260 48 H25 0.3373 -7.3033 0.1061 H 1 noname 0.0260 49 H26 1.4867 -0.3508 0.5477 H 1 noname 0.0233 50 H27 0.2175 -1.4821 1.0745 H 1 noname 0.0233 51 H28 1.5996 -2.0756 0.1227 H 1 noname 0.0233 52 H29 -5.1205 -0.1431 2.0501 H 1 noname 0.0296 53 H30 -5.0616 0.8481 0.5386 H 1 noname 0.0296 54 H31 -1.3466 1.5819 1.2272 H 1 noname 0.0602 55 H32 -1.3420 -7.5061 -2.3127 H 1 noname 0.2108 56 H33 -3.0223 0.6201 2.7277 H 1 noname 0.0645 57 H34 -4.4448 2.3963 2.6031 H 1 noname 0.2108 @BOND 1 8 1 1 2 1 55 1 3 23 2 1 4 2 57 1 5 3 4 1 6 3 5 1 7 3 11 1 8 3 24 1 9 4 8 1 10 4 9 1 11 4 16 1 12 5 6 1 13 5 12 1 14 5 25 1 15 6 7 1 16 6 10 1 17 6 26 1 18 7 14 1 19 7 17 1 20 7 18 1 21 8 13 1 22 8 19 1 23 9 10 1 24 9 27 1 25 9 28 1 26 10 29 1 27 10 30 1 28 11 13 1 29 11 31 1 30 11 32 1 31 12 15 1 32 12 20 1 33 12 33 1 34 13 34 1 35 13 35 1 36 14 15 1 37 14 22 2 38 15 36 1 39 15 37 1 40 16 38 1 41 16 39 1 42 16 40 1 43 17 21 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 20 51 1 55 21 23 1 56 21 52 1 57 21 53 1 58 22 23 1 59 22 54 1 60 23 56 1 @SUBSTRUCTURE 1 noname 1