@MOLECULE 71587861 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4894 1.8361 -0.8335 O.3 1 noname -0.3949 2 O2 -0.0349 -2.9978 3.0899 O.3 1 noname -0.3949 3 O3 3.6385 1.1119 -5.7346 O.3 1 noname -0.3832 4 O4 0.8828 2.8854 -0.7848 O.3 1 noname -0.2248 5 O5 2.5566 2.1291 -0.0320 O.2 1 noname -0.2557 6 N1 -1.5526 -0.9388 0.5027 N.3 1 noname -0.1348 7 N2 3.0216 0.0463 -2.3111 N.3 1 noname -0.1333 8 N3 1.8035 2.0276 -0.9151 N.2 1 noname -0.2076 9 C1 -0.4300 -0.6971 -0.1879 C.2 1 noname -0.0510 10 C2 -1.2213 -1.3322 1.8155 C.3 1 noname 0.0264 11 C3 -2.3385 0.2310 0.5467 C.3 1 noname 0.0264 12 C4 0.1213 0.5789 -0.1935 C.2 1 noname -0.0206 13 C5 1.8990 -0.1955 -1.6205 C.2 1 noname -0.0180 14 C6 0.1832 -1.7223 -0.8986 C.2 1 noname -0.0699 15 C7 1.2858 0.8297 -0.9098 C.2 1 noname 0.0007 16 C8 1.3477 -1.4715 -1.6149 C.2 1 noname -0.0564 17 C9 -0.3686 -2.6017 1.7677 C.3 1 noname 0.0563 18 C10 -2.6979 0.6579 -0.8778 C.3 1 noname 0.0563 19 C11 2.6903 0.4397 -3.6240 C.3 1 noname 0.0236 20 C12 3.9721 0.7157 -4.4124 C.3 1 noname 0.0592 21 C13 4.8281 1.3681 -6.4664 C.3 1 noname 0.0356 22 H1 -3.2516 0.0344 1.1085 H 1 noname 0.0458 23 H2 -1.7767 1.0280 1.0340 H 1 noname 0.0458 24 H3 -2.1345 -1.5289 2.3773 H 1 noname 0.0458 25 H4 -0.6595 -0.5353 2.3028 H 1 noname 0.0458 26 H5 -0.3286 1.3312 0.3281 H 1 noname 0.0673 27 H6 -0.2214 -2.6586 -0.8945 H 1 noname 0.0639 28 H7 1.7976 -2.2237 -2.1365 H 1 noname 0.0641 29 H8 -3.2597 -0.1390 -1.3651 H 1 noname 0.0577 30 H9 -1.7848 0.8546 -1.4396 H 1 noname 0.0577 31 H10 -0.9304 -3.3986 1.2805 H 1 noname 0.0577 32 H11 0.5446 -2.4050 1.2060 H 1 noname 0.0577 33 H12 3.5623 -0.7585 -2.3414 H 1 noname 0.1283 34 H13 2.1286 -0.3573 -4.1112 H 1 noname 0.0455 35 H14 2.0828 1.3440 -3.5899 H 1 noname 0.0455 36 H15 4.5796 -0.1886 -4.4465 H 1 noname 0.0579 37 H16 4.5339 1.5126 -3.9252 H 1 noname 0.0579 38 H17 0.5112 -3.8109 3.0592 H 1 noname 0.2100 39 H18 -3.7196 2.1095 -1.7459 H 1 noname 0.2100 40 H19 4.5720 1.6722 -7.4813 H 1 noname 0.0529 41 H20 5.4356 0.4637 -6.5005 H 1 noname 0.0529 42 H21 5.3899 2.1650 -5.9791 H 1 noname 0.0529 43 H22 1.2715 3.7850 -0.7888 H 1 noname 0.2597 44 H23 2.2504 2.1705 -1.7238 H 1 noname 0.2775 @BOND 1 1 18 1 2 1 39 1 3 2 17 1 4 2 38 1 5 3 20 1 6 3 21 1 7 4 8 1 8 4 43 1 9 5 8 2 10 6 9 1 11 6 10 1 12 6 11 1 13 7 13 1 14 7 19 1 15 7 33 1 16 8 15 1 17 8 44 1 18 9 12 2 19 9 14 1 20 10 17 1 21 10 24 1 22 10 25 1 23 11 18 1 24 11 22 1 25 11 23 1 26 12 15 1 27 12 26 1 28 13 15 2 29 13 16 1 30 14 16 2 31 14 27 1 32 16 28 1 33 17 31 1 34 17 32 1 35 18 29 1 36 18 30 1 37 19 20 1 38 19 34 1 39 19 35 1 40 20 36 1 41 20 37 1 42 21 40 1 43 21 41 1 44 21 42 1 @SUBSTRUCTURE 1 noname 1