@MOLECULE 92169693 44 47 1 SMALL USER_CHARGES @ATOM 1 S1 -1.6080 -1.4429 3.4740 S.2 1 noname -0.0620 2 O1 -2.3753 -3.0530 1.4431 O.3 1 noname -0.1728 3 N1 -2.1075 -4.0739 3.5809 N.3 1 noname -0.1416 4 C1 0.4040 0.8064 0.0882 C.3 1 noname 0.0160 5 C2 -1.3090 2.2482 0.2856 C.3 1 noname 0.0125 6 C3 -0.2042 1.9361 -0.7530 C.3 1 noname -0.0394 7 C4 0.7762 1.6275 1.3638 C.3 1 noname -0.0457 8 C5 -0.3960 2.6426 1.4846 C.3 1 noname -0.0457 9 C6 -0.8391 -0.0130 0.2152 C.2 1 noname -0.0444 10 C7 -1.8835 0.8899 0.4285 C.2 1 noname -0.0607 11 C8 -1.0381 -1.4066 0.2603 C.2 1 noname -0.0232 12 C9 -3.1806 0.4394 0.7231 C.2 1 noname -0.0510 13 C10 -2.3110 -1.8541 0.7260 C.2 1 noname -0.0024 14 C11 -3.4173 -0.9507 0.7914 C.2 1 noname -0.0282 15 C12 -2.0579 -2.9485 2.7910 C.2 1 noname 0.0887 16 C13 -1.8600 -4.3443 4.9416 C.2 1 noname -0.0233 17 C14 -3.1159 -4.9374 3.1060 C.3 1 noname -0.0007 18 C15 -2.0193 -5.6793 5.4212 C.2 1 noname -0.0410 19 C16 -1.4515 -3.4080 5.9392 C.2 1 noname -0.0445 20 C17 -1.7813 -6.0389 6.8075 C.2 1 noname -0.0517 21 C18 -1.2090 -3.7136 7.2964 C.2 1 noname -0.0562 22 C19 -1.3779 -5.0433 7.7245 C.2 1 noname -0.0672 23 C20 -1.9335 -7.4190 7.3557 C.3 1 noname -0.0011 24 H1 1.2567 0.2717 -0.3372 H 1 noname 0.0352 25 H2 -2.0294 3.0275 -0.0143 H 1 noname 0.0352 26 H3 -0.6578 1.5167 -1.6510 H 1 noname 0.0279 27 H4 0.4669 2.7617 -0.9898 H 1 noname 0.0279 28 H5 0.7774 0.9689 2.2323 H 1 noname 0.0273 29 H6 1.7134 2.1585 1.1974 H 1 noname 0.0273 30 H7 -0.9299 2.4716 2.4194 H 1 noname 0.0273 31 H8 -0.0304 3.6608 1.3510 H 1 noname 0.0273 32 H9 -0.2593 -2.0513 0.1255 H 1 noname 0.0653 33 H10 -3.9164 1.1192 0.9739 H 1 noname 0.0626 34 H11 -4.3516 -1.2963 1.0366 H 1 noname 0.0650 35 H12 -3.1552 -5.8290 3.7318 H 1 noname 0.0403 36 H13 -4.0780 -4.4263 3.1410 H 1 noname 0.0403 37 H14 -2.8941 -5.2244 2.0781 H 1 noname 0.0403 38 H15 -2.3093 -6.3839 4.7505 H 1 noname 0.0642 39 H16 -1.3038 -2.4372 5.7367 H 1 noname 0.0639 40 H17 -0.9181 -2.9875 7.9510 H 1 noname 0.0623 41 H18 -1.2085 -5.2889 8.6999 H 1 noname 0.0625 42 H19 -2.9609 -7.7547 7.2145 H 1 noname 0.0279 43 H20 -1.6953 -7.4157 8.4193 H 1 noname 0.0279 44 H21 -1.2556 -8.0942 6.8336 H 1 noname 0.0279 @BOND 1 1 15 2 2 2 13 1 3 2 15 1 4 3 15 1 5 3 16 1 6 3 17 1 7 4 6 1 8 4 7 1 9 4 9 1 10 4 24 1 11 5 6 1 12 5 8 1 13 5 10 1 14 5 25 1 15 6 26 1 16 6 27 1 17 7 8 1 18 7 28 1 19 7 29 1 20 8 30 1 21 8 31 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 2 26 11 32 1 27 12 14 2 28 12 33 1 29 13 14 1 30 14 34 1 31 16 18 1 32 16 19 2 33 17 35 1 34 17 36 1 35 17 37 1 36 18 20 2 37 18 38 1 38 19 21 1 39 19 39 1 40 20 22 1 41 20 23 1 42 21 22 2 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 23 44 1 @SUBSTRUCTURE 1 noname 1