@MOLECULE 91810678 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -4.7160 0.0749 -0.2668 O.3 1 noname -0.3837 2 O2 -0.8977 -2.3380 -2.8304 O.3 1 noname -0.3926 3 O3 -5.0878 -0.7842 2.1624 O.3 1 noname -0.3899 4 O4 -7.1945 -0.9187 -0.3729 O.3 1 noname -0.3875 5 O5 -7.1895 -1.1380 -3.1797 O.3 1 noname -0.3934 6 O6 2.9576 2.7293 0.4350 O.2 1 noname -0.3034 7 C1 -3.4537 -1.9721 -0.8195 C.3 1 noname 0.0072 8 C2 -2.5717 -1.8279 0.4850 C.3 1 noname -0.0271 9 C3 -1.0258 -2.0959 0.2820 C.3 1 noname -0.0311 10 C4 -4.8048 -1.3606 -0.2627 C.3 1 noname 0.1242 11 C5 -0.6073 -0.9894 -0.7866 C.3 1 noname 0.0005 12 C6 -2.8814 -1.1846 -2.0267 C.3 1 noname -0.0180 13 C7 -3.4605 -2.4550 1.5785 C.3 1 noname -0.0203 14 C8 -1.3533 -1.1786 -2.1611 C.3 1 noname 0.0590 15 C9 -4.8550 -1.8517 1.2385 C.3 1 noname 0.0863 16 C10 0.9284 -0.6519 -0.9421 C.3 1 noname 0.0127 17 C11 -0.1735 -1.9853 1.5972 C.3 1 noname -0.0459 18 C12 -3.5468 -3.4375 -1.3865 C.3 1 noname -0.0563 19 C13 -6.1293 -1.5612 -1.0578 C.3 1 noname 0.1089 20 C14 1.3091 -1.5795 1.4305 C.3 1 noname -0.0304 21 C15 1.4809 -0.5323 0.4371 C.2 1 noname -0.0294 22 C16 1.8275 -1.6603 -1.7485 C.3 1 noname -0.0519 23 C17 1.0219 0.6103 -1.6879 C.2 1 noname -0.0395 24 C18 -5.9822 -0.9552 -2.4549 C.3 1 noname 0.0721 25 C19 2.1064 0.5659 0.8588 C.2 1 noname 0.0214 26 C20 1.6328 1.7063 -1.2455 C.2 1 noname 0.0163 27 C21 2.2878 1.7466 0.0500 C.2 1 noname 0.0640 28 H1 -2.5961 -0.7891 0.8411 H 1 noname 0.0313 29 H2 -0.8649 -3.0867 -0.1440 H 1 noname 0.0310 30 H3 -0.9872 -0.0486 -0.3521 H 1 noname 0.0344 31 H4 -3.3258 -1.5595 -2.9486 H 1 noname 0.0300 32 H5 -3.1622 -0.1454 -1.8554 H 1 noname 0.0300 33 H6 -3.4906 -3.5365 1.4463 H 1 noname 0.0297 34 H7 -3.1254 -2.2368 2.5925 H 1 noname 0.0297 35 H8 -1.1530 -0.3373 -2.8061 H 1 noname 0.0603 36 H9 -5.6140 -2.6166 1.4132 H 1 noname 0.0631 37 H10 -0.6620 -1.3004 2.2902 H 1 noname 0.0273 38 H11 -0.2153 -2.9412 2.1194 H 1 noname 0.0273 39 H12 -4.1706 -3.4423 -2.2803 H 1 noname 0.0237 40 H13 -3.9863 -4.0913 -0.6332 H 1 noname 0.0237 41 H14 -2.5479 -3.7937 -1.6386 H 1 noname 0.0237 42 H15 -6.3433 -2.6264 -1.1445 H 1 noname 0.0656 43 H16 1.7027 -1.2397 2.3885 H 1 noname 0.0313 44 H17 1.8056 -2.4692 1.0433 H 1 noname 0.0313 45 H18 -5.5512 0.4548 0.0774 H 1 noname 0.2111 46 H19 2.8542 -1.2949 -1.7696 H 1 noname 0.0242 47 H20 1.4518 -1.7470 -2.7680 H 1 noname 0.0242 48 H21 1.7995 -2.6376 -1.2666 H 1 noname 0.0242 49 H22 0.6005 0.6480 -2.5829 H 1 noname 0.0586 50 H23 -1.3758 -2.4334 -3.6806 H 1 noname 0.2104 51 H24 -5.9456 -0.3565 1.9581 H 1 noname 0.2105 52 H25 -5.7682 0.1101 -2.3682 H 1 noname 0.0591 53 H26 -5.1646 -1.4484 -2.9806 H 1 noname 0.0591 54 H27 2.4676 0.5720 1.7805 H 1 noname 0.0663 55 H28 -8.0277 -1.0448 -0.8731 H 1 noname 0.2106 56 H29 1.6412 2.5161 -1.8149 H 1 noname 0.0660 57 H30 -7.0953 -0.7498 -4.0746 H 1 noname 0.2101 @BOND 1 10 1 1 2 1 45 1 3 14 2 1 4 2 50 1 5 15 3 1 6 3 51 1 7 19 4 1 8 4 55 1 9 5 24 1 10 5 57 1 11 6 27 2 12 7 8 1 13 7 10 1 14 7 12 1 15 7 18 1 16 8 9 1 17 8 13 1 18 8 28 1 19 9 11 1 20 9 17 1 21 9 29 1 22 10 15 1 23 10 19 1 24 11 14 1 25 11 16 1 26 11 30 1 27 12 14 1 28 12 31 1 29 12 32 1 30 13 15 1 31 13 33 1 32 13 34 1 33 14 35 1 34 15 36 1 35 16 21 1 36 16 22 1 37 16 23 1 38 17 20 1 39 17 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 18 41 1 44 19 24 1 45 19 42 1 46 20 21 1 47 20 43 1 48 20 44 1 49 21 25 2 50 22 46 1 51 22 47 1 52 22 48 1 53 23 26 2 54 23 49 1 55 24 52 1 56 24 53 1 57 25 27 1 58 25 54 1 59 26 27 1 60 26 56 1 @SUBSTRUCTURE 1 noname 1