@MOLECULE 102056003 64 65 1 SMALL USER_CHARGES @ATOM 1 S1 2.3834 4.1685 -0.1171 S.3 1 noname -0.1195 2 O1 -0.5777 -1.6395 -1.0157 O.3 1 noname -0.3880 3 O2 0.6527 8.6481 1.6934 O.3 1 noname -0.2719 4 O3 5.1928 -2.7136 -2.6771 O.3 1 noname -0.2188 5 O4 3.8052 -3.8180 -1.2888 O.2 1 noname -0.2558 6 O5 -1.1630 12.7011 3.3666 O.3 1 noname -0.2776 7 O6 -4.8433 11.1088 3.3282 O.2 1 noname -0.2960 8 C1 1.6910 -2.2862 -1.5061 C.3 1 noname -0.0045 9 C2 0.5718 -1.2758 -1.7659 C.3 1 noname 0.0822 10 C3 2.9296 -1.8943 -2.3143 C.3 1 noname 0.0388 11 C4 1.0148 0.0556 -1.3626 C.2 1 noname -0.0411 12 C5 1.2267 -3.6815 -1.9286 C.3 1 noname -0.0592 13 C6 1.0670 1.0833 -2.2971 C.2 1 noname -0.0422 14 C7 1.3844 0.2955 -0.0443 C.2 1 noname -0.0422 15 C8 -0.2369 10.6827 2.5302 C.2 1 noname 0.0097 16 C9 1.0983 11.2732 2.5487 C.3 1 noname 0.0289 17 C10 3.9976 -2.8584 -2.0664 C.2 1 noname 0.1350 18 C11 1.8584 2.5908 -0.5949 C.2 1 noname -0.0277 19 C12 1.4888 2.3509 -1.9132 C.2 1 noname -0.0361 20 C13 1.8062 1.5631 0.3396 C.2 1 noname -0.0361 21 C14 -0.4119 9.3735 2.0971 C.2 1 noname 0.0174 22 C15 1.4283 6.5310 0.8437 C.3 1 noname -0.0196 23 C16 1.3745 11.9515 1.2053 C.3 1 noname -0.0519 24 C17 0.9640 5.1357 0.4211 C.3 1 noname 0.0002 25 C18 0.2218 7.3532 1.3012 C.3 1 noname 0.0542 26 C19 -1.3330 11.4296 2.9459 C.2 1 noname 0.0366 27 C20 -2.6041 10.8674 2.9283 C.2 1 noname -0.0090 28 C21 -1.6830 8.8113 2.0795 C.2 1 noname -0.0336 29 C22 -2.7791 9.5583 2.4952 C.2 1 noname -0.0131 30 C23 2.7736 12.5703 1.2246 C.3 1 noname -0.0651 31 C24 -3.7002 11.6143 3.3440 C.2 1 noname 0.1009 32 C25 -3.5164 12.9894 3.7990 C.3 1 noname -0.0009 33 H1 1.9367 -2.2911 -0.4441 H 1 noname 0.0335 34 H2 0.3261 -1.2709 -2.8278 H 1 noname 0.0654 35 H3 2.6838 -1.8893 -3.3763 H 1 noname 0.0376 36 H4 3.2603 -0.9003 -2.0133 H 1 noname 0.0376 37 H5 2.0241 -4.4012 -1.7435 H 1 noname 0.0234 38 H6 0.3443 -3.9606 -1.3528 H 1 noname 0.0234 39 H7 0.9810 -3.6765 -2.9906 H 1 noname 0.0234 40 H8 0.7958 0.9073 -3.2645 H 1 noname 0.0626 41 H9 1.3461 -0.4587 0.6414 H 1 noname 0.0626 42 H10 1.1578 12.0121 3.3478 H 1 noname 0.0317 43 H11 1.8387 10.4920 2.7203 H 1 noname 0.0317 44 H12 -1.2946 -0.9924 -1.1821 H 1 noname 0.2109 45 H13 1.5272 3.1051 -2.5989 H 1 noname 0.0634 46 H14 2.0774 1.7391 1.3070 H 1 noname 0.0634 47 H15 1.9061 7.0264 -0.0015 H 1 noname 0.0299 48 H16 2.1407 6.4439 1.6640 H 1 noname 0.0299 49 H17 0.6340 12.7328 1.0337 H 1 noname 0.0267 50 H18 1.3150 11.2127 0.4062 H 1 noname 0.0267 51 H19 0.2515 5.2228 -0.3992 H 1 noname 0.0384 52 H20 0.4862 4.6403 1.2664 H 1 noname 0.0384 53 H21 -0.4907 7.4402 0.4809 H 1 noname 0.0572 54 H22 -0.2560 6.8578 2.1464 H 1 noname 0.0572 55 H23 -1.8114 7.8507 1.7617 H 1 noname 0.0650 56 H24 -3.7118 9.1457 2.4823 H 1 noname 0.0632 57 H25 2.9704 13.0536 0.2676 H 1 noname 0.0230 58 H26 2.8331 13.3092 2.0238 H 1 noname 0.0230 59 H27 3.5141 11.7891 1.3962 H 1 noname 0.0230 60 H28 -0.3960 13.0985 2.9038 H 1 noname 0.2182 61 H29 -4.0932 13.6622 3.1644 H 1 noname 0.0313 62 H30 -3.8585 13.0798 4.8299 H 1 noname 0.0313 63 H31 -2.4602 13.2527 3.7423 H 1 noname 0.0313 64 H32 5.7343 -3.5028 -2.8876 H 1 noname 0.2213 @BOND 1 1 18 1 2 1 24 1 3 9 2 1 4 2 44 1 5 3 21 1 6 3 25 1 7 4 17 1 8 4 64 1 9 5 17 2 10 6 26 1 11 6 60 1 12 7 31 2 13 8 9 1 14 8 10 1 15 8 12 1 16 8 33 1 17 9 11 1 18 9 34 1 19 10 17 1 20 10 35 1 21 10 36 1 22 11 13 2 23 11 14 1 24 12 37 1 25 12 38 1 26 12 39 1 27 13 19 1 28 13 40 1 29 14 20 2 30 14 41 1 31 15 16 1 32 15 21 2 33 15 26 1 34 16 23 1 35 16 42 1 36 16 43 1 37 18 19 2 38 18 20 1 39 19 45 1 40 20 46 1 41 21 28 1 42 22 24 1 43 22 25 1 44 22 47 1 45 22 48 1 46 23 30 1 47 23 49 1 48 23 50 1 49 24 51 1 50 24 52 1 51 25 53 1 52 25 54 1 53 26 27 2 54 27 29 1 55 27 31 1 56 28 29 2 57 28 55 1 58 29 56 1 59 30 57 1 60 30 58 1 61 30 59 1 62 31 32 1 63 32 61 1 64 32 62 1 65 32 63 1 @SUBSTRUCTURE 1 noname 1