@MOLECULE 66661657 44 45 1 SMALL USER_CHARGES @ATOM 1 S1 2.8220 -0.6931 0.1053 S.3 1 noname -0.0464 2 S2 0.0013 0.7787 0.0367 S.3 1 noname -0.1673 3 S3 0.1365 -0.6061 -4.8294 S.3 1 noname -0.1643 4 O1 5.7785 -2.9546 -1.3571 O.3 1 noname -0.3908 5 O2 -1.0148 -3.5668 -7.2225 O.2 1 noname -0.2909 6 N1 7.1614 -1.2972 0.4843 N.3 1 noname -0.3094 7 N2 0.7701 -0.4948 -1.8061 N.2 1 noname -0.1904 8 N3 0.8506 -2.3330 -7.3987 N.3 1 noname -0.0825 9 C1 7.9492 -0.1062 0.7981 C.3 1 noname 0.0099 10 C2 5.8871 -0.8961 -0.1096 C.3 1 noname 0.0226 11 C3 5.0628 -2.1424 -0.4381 C.3 1 noname 0.0760 12 C4 9.2827 -0.5260 1.4197 C.3 1 noname -0.0474 13 C5 7.1780 0.7689 1.7883 C.3 1 noname -0.0474 14 C6 8.2111 0.6848 -0.4850 C.3 1 noname -0.0474 15 C7 3.7292 -1.7227 -1.0596 C.3 1 noname 0.0277 16 C8 1.3141 -0.2185 -0.5975 C.2 1 noname 0.1007 17 C9 -0.4627 -0.0251 -2.1671 C.2 1 noname 0.0592 18 C10 -0.8902 -0.4977 -3.4058 C.2 1 noname 0.0551 19 C11 -1.1883 0.7867 -1.2767 C.2 1 noname 0.0603 20 C12 -1.9900 -1.3263 -3.6859 C.2 1 noname 0.0088 21 C13 -0.6889 -1.9400 -5.6478 C.2 1 noname 0.0628 22 C14 -1.8441 -2.1074 -4.8599 C.2 1 noname 0.0175 23 C15 -0.2969 -2.6439 -6.7805 C.2 1 noname 0.0319 24 H1 6.9865 -1.8256 1.3414 H 1 noname 0.1228 25 H2 5.3378 -0.2726 0.5958 H 1 noname 0.0455 26 H3 6.0737 -0.3325 -1.0238 H 1 noname 0.0455 27 H4 4.8762 -2.7060 0.4760 H 1 noname 0.0622 28 H5 8.7983 1.5727 -0.2510 H 1 noname 0.0249 29 H6 9.8700 0.3619 1.6537 H 1 noname 0.0249 30 H7 9.0961 -1.0895 2.3338 H 1 noname 0.0249 31 H8 9.8321 -1.1494 0.7142 H 1 noname 0.0249 32 H9 7.7653 1.6568 2.0223 H 1 noname 0.0249 33 H10 6.2280 1.0680 1.3455 H 1 noname 0.0249 34 H11 6.9914 0.2054 2.7025 H 1 noname 0.0249 35 H12 7.2610 0.9839 -0.9278 H 1 noname 0.0249 36 H13 8.7604 0.0614 -1.1905 H 1 noname 0.0249 37 H14 3.1419 -2.6106 -1.2937 H 1 noname 0.0412 38 H15 3.9158 -1.1591 -1.9738 H 1 noname 0.0412 39 H16 5.2504 -3.7530 -1.5675 H 1 noname 0.2105 40 H17 -2.1013 1.2340 -1.3599 H 1 noname 0.0763 41 H18 -2.8211 -1.3626 -3.0957 H 1 noname 0.0638 42 H19 -2.5631 -2.7788 -5.1292 H 1 noname 0.0639 43 H20 1.4077 -1.6168 -7.0558 H 1 noname 0.1275 44 H21 1.1242 -2.8242 -8.1892 H 1 noname 0.1275 @BOND 1 1 15 1 2 1 16 1 3 2 16 1 4 2 19 1 5 3 18 1 6 3 21 1 7 11 4 1 8 4 39 1 9 5 23 2 10 6 9 1 11 6 10 1 12 6 24 1 13 7 16 2 14 7 17 1 15 8 23 1 16 8 43 1 17 8 44 1 18 9 12 1 19 9 13 1 20 9 14 1 21 10 11 1 22 10 25 1 23 10 26 1 24 11 15 1 25 11 27 1 26 12 29 1 27 12 30 1 28 12 31 1 29 13 32 1 30 13 33 1 31 13 34 1 32 14 28 1 33 14 35 1 34 14 36 1 35 15 37 1 36 15 38 1 37 17 18 1 38 17 19 2 39 18 20 2 40 19 40 1 41 20 22 1 42 20 41 1 43 21 22 2 44 21 23 1 45 22 42 1 @SUBSTRUCTURE 1 noname 1