@MOLECULE 86278180 49 49 1 SMALL USER_CHARGES @ATOM 1 S1 0.8301 7.0366 -2.1308 S.2 1 noname 0.1768 2 O1 3.3317 8.0920 1.0729 O.3 1 noname -0.2742 3 O2 0.4425 6.5712 -0.5531 O.3 1 noname -0.1750 4 O3 0.3739 8.6460 -2.3716 O.3 1 noname -0.1702 5 O4 0.0568 6.1065 -3.1628 O.2 1 noname -0.2216 6 C1 8.8410 7.5781 0.2787 C.3 1 noname 0.0131 7 C2 7.4021 7.7123 0.4861 C.2 1 noname -0.0653 8 C3 9.1022 6.5892 -0.8593 C.3 1 noname -0.0561 9 C4 9.4333 8.9413 -0.0842 C.3 1 noname -0.0561 10 C5 9.4955 7.0630 1.5622 C.3 1 noname -0.0561 11 C6 6.6872 8.6811 -0.2084 C.2 1 noname -0.0517 12 C7 6.7470 6.8712 1.3781 C.2 1 noname -0.0517 13 C8 1.1331 7.4019 0.3686 C.3 1 noname 0.0933 14 C9 4.6622 7.9678 0.8811 C.2 1 noname -0.0066 15 C10 2.6410 7.2613 0.1512 C.3 1 noname 0.0803 16 C11 5.3172 8.8089 -0.0109 C.2 1 noname -0.0310 17 C12 5.3771 6.9990 1.5756 C.2 1 noname -0.0310 18 C13 0.7823 6.9806 1.7970 C.3 1 noname -0.0265 19 C14 -0.7257 7.1213 2.0144 C.3 1 noname -0.0628 20 C15 0.6995 9.0370 -3.6973 C.3 1 noname 0.1194 21 C16 0.3319 10.3340 -3.8913 C.1 1 noname -0.0845 22 C17 0.0096 11.4710 -4.0614 C.1 1 noname -0.0938 23 C18 -0.3580 12.7680 -4.2555 C.3 1 noname -0.0026 24 H1 10.5076 8.8411 -0.2391 H 1 noname 0.0239 25 H2 10.1765 6.4890 -1.0141 H 1 noname 0.0239 26 H3 8.6360 6.9562 -1.7736 H 1 noname 0.0239 27 H4 8.6803 5.6181 -0.6007 H 1 noname 0.0239 28 H5 8.9671 9.3082 -0.9986 H 1 noname 0.0239 29 H6 9.2473 9.6457 0.7265 H 1 noname 0.0239 30 H7 10.5697 6.9628 1.4073 H 1 noname 0.0239 31 H8 9.0735 6.0918 1.8207 H 1 noname 0.0239 32 H9 9.3094 7.7674 2.3729 H 1 noname 0.0239 33 H10 7.1679 9.2983 -0.8629 H 1 noname 0.0626 34 H11 7.2717 6.1602 1.8877 H 1 noname 0.0626 35 H12 0.8389 8.4399 0.2133 H 1 noname 0.0635 36 H13 2.8910 7.5614 -0.8664 H 1 noname 0.0599 37 H14 2.9353 6.2233 0.3065 H 1 noname 0.0599 38 H15 4.7926 9.5199 -0.5205 H 1 noname 0.0650 39 H16 4.8964 6.3818 2.2301 H 1 noname 0.0650 40 H17 1.0765 5.9426 1.9523 H 1 noname 0.0291 41 H18 1.3124 7.6183 2.5044 H 1 noname 0.0291 42 H19 -0.9756 6.8211 3.0320 H 1 noname 0.0231 43 H20 -1.2558 6.4836 1.3069 H 1 noname 0.0231 44 H21 -1.0199 8.1593 1.8591 H 1 noname 0.0231 45 H22 0.1694 8.3993 -4.4048 H 1 noname 0.0714 46 H23 1.7738 8.9368 -3.8521 H 1 noname 0.0714 47 H24 -1.4456 12.8397 -4.2662 H 1 noname 0.0365 48 H25 0.0387 13.1195 -5.2080 H 1 noname 0.0365 49 H26 0.0387 13.3829 -3.4476 H 1 noname 0.0365 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 2 14 1 5 2 15 1 6 3 13 1 7 4 20 1 8 6 7 1 9 6 8 1 10 6 9 1 11 6 10 1 12 7 11 2 13 7 12 1 14 8 25 1 15 8 26 1 16 8 27 1 17 9 24 1 18 9 28 1 19 9 29 1 20 10 30 1 21 10 31 1 22 10 32 1 23 11 16 1 24 11 33 1 25 12 17 2 26 12 34 1 27 13 15 1 28 13 18 1 29 13 35 1 30 14 16 2 31 14 17 1 32 15 36 1 33 15 37 1 34 16 38 1 35 17 39 1 36 18 19 1 37 18 40 1 38 18 41 1 39 19 42 1 40 19 43 1 41 19 44 1 42 20 21 1 43 20 45 1 44 20 46 1 45 21 22 3 46 22 23 1 47 23 47 1 48 23 48 1 49 23 49 1 @SUBSTRUCTURE 1 noname 1