@MOLECULE 127462 54 59 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2254 -1.6921 -0.4508 O.2 1 noname -0.2509 2 C1 -0.3772 -0.8500 -1.3619 C.2 1 noname 0.1314 3 N1 0.3629 -0.8144 -2.5029 N.3 1 noname -0.0966 4 N2 -1.2967 0.1390 -1.3375 N.3 1 noname -0.1028 5 C2 -0.1253 0.2288 -3.2104 C.2 1 noname 0.0661 6 C3 1.4622 -1.6731 -2.8820 C.3 1 noname 0.0238 7 C4 -1.1387 0.8265 -2.4674 C.2 1 noname 0.0538 8 C5 -2.2372 0.3933 -0.3182 C.3 1 noname 0.0008 9 C6 0.2053 0.7522 -4.4865 C.2 1 noname 0.0541 10 C7 2.8408 -1.0131 -2.4917 C.3 1 noname -0.0341 11 C8 1.2940 -3.1995 -2.5233 C.3 1 noname -0.0341 12 C9 -1.8278 1.9677 -2.9025 C.2 1 noname 0.0380 13 N3 1.0871 0.2045 -5.3595 N.2 1 noname -0.2171 14 C10 -0.4940 1.9377 -4.8980 C.2 1 noname 0.0276 15 C11 3.9757 -2.0065 -2.1210 C.3 1 noname -0.0255 16 C12 2.0221 -3.5658 -1.1981 C.3 1 noname -0.0255 17 N4 -1.4587 2.4844 -4.1124 N.2 1 noname -0.2298 18 C13 1.3559 0.7456 -6.6013 C.2 1 noname 0.0255 19 C14 -0.2361 2.5646 -6.1274 C.2 1 noname 0.0047 20 C15 3.5120 -3.1013 -1.1061 C.3 1 noname 0.0542 21 C16 2.2958 0.0499 -7.4550 C.2 1 noname -0.0108 22 C17 0.7024 1.9609 -6.9790 C.2 1 noname -0.0021 23 O2 4.3323 -4.2450 -1.2802 O.3 1 noname -0.3930 24 C18 3.4013 -0.6907 -6.9087 C.2 1 noname -0.0162 25 C19 2.2055 0.0603 -8.8882 C.2 1 noname -0.0281 26 C20 4.3231 -1.3584 -7.7309 C.2 1 noname -0.0831 27 C21 3.8470 -0.9289 -5.6229 C.2 1 noname -0.0330 28 C22 3.1429 -0.5970 -9.7231 C.2 1 noname -0.0428 29 N5 5.2409 -1.9839 -6.9730 N.3 1 noname -0.0767 30 C23 4.2168 -1.3113 -9.1452 C.2 1 noname -0.0363 31 C24 4.9756 -1.7408 -5.6817 C.2 1 noname -0.1106 32 H1 1.3552 -1.6657 -3.9667 H 1 noname 0.0476 33 H2 -2.6052 -0.5519 0.0806 H 1 noname 0.0404 34 H3 -1.7626 0.9643 0.4798 H 1 noname 0.0404 35 H4 -3.0707 0.9643 -0.7272 H 1 noname 0.0404 36 H5 3.1901 -0.5031 -3.3895 H 1 noname 0.0284 37 H6 2.6503 -0.4448 -1.5813 H 1 noname 0.0284 38 H7 0.2319 -3.3590 -2.3373 H 1 noname 0.0284 39 H8 1.7998 -3.7602 -3.3094 H 1 noname 0.0284 40 H9 -2.6218 2.4363 -2.3210 H 1 noname 0.0857 41 H10 4.2265 -2.5324 -3.0422 H 1 noname 0.0293 42 H11 4.7342 -1.4165 -1.6064 H 1 noname 0.0293 43 H12 1.4950 -3.0184 -0.4166 H 1 noname 0.0293 44 H13 2.0521 -4.6551 -1.1750 H 1 noname 0.0293 45 H14 -0.7455 3.4858 -6.4102 H 1 noname 0.0646 46 H15 3.6729 -2.7002 -0.1054 H 1 noname 0.0600 47 H16 0.9238 2.4364 -7.9345 H 1 noname 0.0646 48 H17 4.5822 -4.5934 -0.4212 H 1 noname 0.2104 49 H18 1.3841 0.5939 -9.3664 H 1 noname 0.0629 50 H19 3.3856 -0.5412 -4.7146 H 1 noname 0.0643 51 H20 3.0383 -0.5533 -10.8071 H 1 noname 0.0623 52 H21 6.0061 -2.5456 -7.3180 H 1 noname 0.1522 53 H22 4.9479 -1.8154 -9.7773 H 1 noname 0.0642 54 H23 5.5606 -2.1262 -4.8466 H 1 noname 0.0789 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 20 15 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 24 26 1 30 24 27 1 31 25 28 2 32 26 29 1 33 26 30 2 34 27 31 2 35 28 30 1 36 29 31 1 37 6 32 1 38 8 33 1 39 8 34 1 40 8 35 1 41 10 36 1 42 10 37 1 43 11 38 1 44 11 39 1 45 12 40 1 46 15 41 1 47 15 42 1 48 16 43 1 49 16 44 1 50 19 45 1 51 20 46 1 52 22 47 1 53 23 48 1 54 25 49 1 55 27 50 1 56 28 51 1 57 29 52 1 58 30 53 1 59 31 54 1 @SUBSTRUCTURE 1 noname 1