@MOLECULE DB07543 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2067 -1.2586 -0.2153 O.3 1 noname -0.2680 2 C1 -0.9009 -1.0212 -0.4624 C.2 1 noname 0.0253 3 C2 -2.3416 -2.4957 0.4687 C.3 1 noname 0.0806 4 C3 -0.0729 -0.3109 0.4618 C.2 1 noname 0.0026 5 C4 -0.2661 -1.4647 -1.6623 C.2 1 noname -0.0134 6 C5 -3.8215 -2.7648 0.7488 C.3 1 noname 0.0904 7 C6 1.3175 -0.1025 0.2455 C.2 1 noname -0.0744 8 C7 -0.3804 0.3811 1.6233 C.2 1 noname -0.0186 9 C8 1.1236 -1.2196 -1.9093 C.2 1 noname -0.0378 10 O2 -3.9564 -4.0019 1.4328 O.3 1 noname -0.3892 11 C9 -4.3897 -1.6386 1.6147 C.3 1 noname 0.0239 12 N1 1.8599 0.5628 1.2913 N.3 1 noname -0.0681 13 C10 1.9470 -0.5354 -0.9619 C.2 1 noname -0.0460 14 C11 0.8559 0.8525 2.1452 C.2 1 noname -0.0893 15 C12 -1.6387 0.7250 2.1994 C.2 1 noname -0.0431 16 N2 -5.8038 -1.8958 1.8824 N.3 1 noname -0.3118 17 C13 0.9048 1.6510 3.3240 C.2 1 noname -0.0460 18 C14 -1.5884 1.5591 3.3508 C.2 1 noname -0.0563 19 C15 -6.3467 -0.8197 2.7098 C.3 1 noname 0.0012 20 C16 -0.3525 2.0157 3.8946 C.2 1 noname -0.0589 21 C17 -7.8266 -1.0888 2.9899 C.3 1 noname -0.0500 22 C18 -5.5804 -0.7573 4.0326 C.3 1 noname -0.0500 23 H1 -1.9867 -3.2541 -0.2291 H 1 noname 0.0599 24 H2 -1.8370 -2.3559 1.4247 H 1 noname 0.0599 25 H3 -0.8550 -2.0020 -2.4057 H 1 noname 0.0650 26 H4 -4.3871 -2.8800 -0.1758 H 1 noname 0.0638 27 H5 1.5666 -1.5632 -2.8441 H 1 noname 0.0624 28 H6 -3.9396 -3.8472 2.3801 H 1 noname 0.2106 29 H7 -3.8884 -1.6824 2.5816 H 1 noname 0.0455 30 H8 -4.3575 -0.7224 1.0251 H 1 noname 0.0455 31 H9 2.8344 0.7994 1.4122 H 1 noname 0.1528 32 H10 3.0047 -0.3525 -1.1511 H 1 noname 0.0642 33 H11 -2.5826 0.3714 1.7844 H 1 noname 0.0629 34 H12 -6.3250 -2.6935 1.5475 H 1 noname 0.1225 35 H13 1.8510 1.9652 3.7647 H 1 noname 0.0642 36 H14 -2.5217 1.8562 3.8292 H 1 noname 0.0622 37 H15 -6.2235 0.1071 2.1495 H 1 noname 0.0459 38 H16 -0.3693 2.6623 4.7719 H 1 noname 0.0623 39 H17 -7.9929 -1.1191 4.0667 H 1 noname 0.0246 40 H18 -8.4298 -0.2939 2.5512 H 1 noname 0.0246 41 H19 -8.1113 -2.0452 2.5512 H 1 noname 0.0246 42 H20 -5.3775 -1.7692 4.3830 H 1 noname 0.0246 43 H21 -4.6389 -0.2290 3.8824 H 1 noname 0.0246 44 H22 -6.1791 -0.2290 4.7747 H 1 noname 0.0246 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 6 10 1 10 6 11 1 11 7 12 1 12 7 13 2 13 8 14 2 14 8 15 1 15 9 13 1 16 11 16 1 17 12 14 1 18 14 17 1 19 15 18 2 20 16 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 19 22 1 25 3 23 1 26 3 24 1 27 5 25 1 28 6 26 1 29 9 27 1 30 10 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 22 44 1 @SUBSTRUCTURE 1 noname 1