@MOLECULE 71301276 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 1.6123 3.8989 1.2908 O.3 1 noname -0.3700 2 O2 1.7159 1.2809 3.1205 O.3 1 noname -0.3839 3 N1 3.9280 1.7877 -0.6920 N.3 1 noname -0.2934 4 C1 3.7658 1.7669 1.9270 C.3 1 noname 0.0127 5 C2 2.9988 1.8548 0.5165 C.3 1 noname 0.0649 6 C3 5.2147 1.2314 1.7364 C.3 1 noname -0.0425 7 C4 5.2464 2.4654 -0.5550 C.3 1 noname -0.0010 8 C5 6.0773 1.9533 0.6512 C.3 1 noname -0.0397 9 C6 2.0549 3.0143 0.3568 C.2 1 noname 0.0447 10 C7 3.3751 2.0162 -2.0695 C.3 1 noname 0.0031 11 C8 3.0357 0.8089 2.8933 C.3 1 noname 0.0536 12 C9 3.9840 3.0671 2.7511 C.3 1 noname -0.0555 13 C10 1.6388 3.4041 -0.9174 C.2 1 noname 0.0249 14 C11 1.9630 2.6688 -2.1550 C.3 1 noname 0.0333 15 C12 1.0278 4.6552 -0.7461 C.2 1 noname 0.0101 16 C13 0.9949 4.9100 0.6538 C.2 1 noname 0.0346 17 C14 0.5939 5.6020 -1.7017 C.2 1 noname -0.0317 18 C15 0.4868 6.1285 1.1820 C.2 1 noname -0.0051 19 C16 1.0445 0.4000 4.0091 C.3 1 noname 0.0356 20 C17 0.1143 6.8382 -1.1846 C.2 1 noname -0.0519 21 C18 0.0641 7.0951 0.2302 C.2 1 noname -0.0436 22 H1 2.3644 0.9672 0.3602 H 1 noname 0.0546 23 H2 5.1821 0.1630 1.5231 H 1 noname 0.0274 24 H3 5.7369 1.2832 2.6918 H 1 noname 0.0274 25 H4 5.0941 3.5406 -0.4609 H 1 noname 0.0430 26 H5 5.8194 2.3513 -1.4751 H 1 noname 0.0430 27 H6 6.6096 2.7884 1.1065 H 1 noname 0.0280 28 H7 6.8140 1.2267 0.3083 H 1 noname 0.0280 29 H8 3.3751 1.0764 -2.6215 H 1 noname 0.0434 30 H9 4.0708 2.7064 -2.5468 H 1 noname 0.0434 31 H10 2.9946 -0.1880 2.4545 H 1 noname 0.0572 32 H11 3.5747 0.7672 3.8399 H 1 noname 0.0572 33 H12 4.5157 2.8285 3.6723 H 1 noname 0.0237 34 H13 3.0180 3.5100 2.9935 H 1 noname 0.0237 35 H14 4.5712 3.7743 2.1654 H 1 noname 0.0237 36 H15 1.2146 1.8946 -2.3242 H 1 noname 0.0330 37 H16 1.8568 3.3136 -3.0273 H 1 noname 0.0330 38 H17 0.6228 5.4105 -2.7032 H 1 noname 0.0629 39 H18 0.4291 6.2988 2.1861 H 1 noname 0.0650 40 H19 0.0314 0.7623 4.1835 H 1 noname 0.0529 41 H20 1.0034 -0.5969 3.5703 H 1 noname 0.0529 42 H21 1.5835 0.3583 4.9556 H 1 noname 0.0529 43 H22 -0.2015 7.5596 -1.8328 H 1 noname 0.0622 44 H23 -0.2843 7.9956 0.5588 H 1 noname 0.0623 @BOND 1 1 9 1 2 1 16 1 3 2 11 1 4 2 19 1 5 3 5 1 6 3 7 1 7 3 10 1 8 4 5 1 9 4 6 1 10 4 11 1 11 4 12 1 12 5 9 1 13 5 22 1 14 6 8 1 15 6 23 1 16 6 24 1 17 7 8 1 18 7 25 1 19 7 26 1 20 8 27 1 21 8 28 1 22 9 13 2 23 10 14 1 24 10 29 1 25 10 30 1 26 11 31 1 27 11 32 1 28 12 33 1 29 12 34 1 30 12 35 1 31 13 14 1 32 13 15 1 33 14 36 1 34 14 37 1 35 15 16 1 36 15 17 2 37 16 18 2 38 17 20 1 39 17 38 1 40 18 21 1 41 18 39 1 42 19 40 1 43 19 41 1 44 19 42 1 45 20 21 2 46 20 43 1 47 21 44 1 @SUBSTRUCTURE 1 noname 1