@MOLECULE 50073146 68 73 1 SMALL USER_CHARGES @ATOM 1 O1 10.5035 -4.4469 1.0899 O.3 1 noname -0.3786 2 C1 9.0775 -4.7374 0.9119 C.3 1 noname 0.0600 3 C2 11.1834 -3.3868 0.3370 C.3 1 noname 0.0600 4 C3 8.2008 -3.4718 0.6516 C.3 1 noname 0.0296 5 C4 10.2418 -2.4728 -0.4968 C.3 1 noname 0.0296 6 N1 9.0144 -2.3358 0.2746 N.3 1 noname -0.0534 7 C5 8.7352 -1.1274 0.8129 C.2 1 noname 0.0962 8 N2 7.5284 -0.4989 0.7454 N.2 1 noname -0.2424 9 N3 9.7590 -0.5425 1.4760 N.2 1 noname -0.2380 10 C6 7.3793 0.7063 1.3455 C.2 1 noname 0.0962 11 C7 9.6195 0.6604 2.0445 C.2 1 noname 0.1023 12 N4 8.4241 1.2567 1.9790 N.2 1 noname -0.2380 13 N5 6.2408 1.4319 1.3458 N.3 1 noname -0.0534 14 N6 10.6599 1.2422 2.6680 N.3 1 noname 0.0689 15 C8 5.0206 0.8637 1.8544 C.3 1 noname 0.0296 16 C9 6.3159 2.8413 1.0612 C.3 1 noname 0.0296 17 N7 10.4390 2.3412 3.1818 N.2 1 noname -0.2698 18 C10 4.1470 1.9082 2.6867 C.3 1 noname 0.0600 19 C11 5.9792 3.6160 2.3678 C.3 1 noname 0.0600 20 C12 11.2762 3.0343 3.8352 C.2 1 noname 0.0244 21 O2 4.8298 3.1186 3.1208 O.3 1 noname -0.3786 22 C13 10.8767 4.2345 4.3601 C.2 1 noname -0.0111 23 C14 11.6641 5.0905 5.1158 C.2 1 noname -0.0209 24 C15 9.6140 4.8354 4.2514 C.2 1 noname -0.0808 25 C16 10.8595 6.2156 5.4280 C.2 1 noname -0.0795 26 C17 13.0155 4.9546 5.5524 C.2 1 noname -0.0364 27 N8 9.6381 6.0280 4.8701 N.3 1 noname -0.0534 28 C18 11.3835 7.2897 6.2098 C.2 1 noname -0.0420 29 C19 13.5295 6.0257 6.3365 C.2 1 noname -0.0534 30 C20 8.4987 6.8948 4.8542 C.3 1 noname -0.0195 31 C21 12.7325 7.1697 6.6585 C.2 1 noname -0.0508 32 C22 8.5016 7.8209 3.7057 C.2 1 noname -0.0352 33 C23 8.6696 9.2214 3.9645 C.2 1 noname -0.0154 34 C24 8.3573 7.3156 2.3662 C.2 1 noname -0.0476 35 C25 8.7199 10.1339 2.8648 C.2 1 noname -0.0053 36 C26 8.4123 8.2206 1.2635 C.2 1 noname -0.0473 37 C27 8.8737 11.4009 3.0659 C.1 1 noname 0.0598 38 C28 8.5962 9.6145 1.5349 C.2 1 noname -0.0242 39 N9 9.0105 12.5266 3.2447 N.1 1 noname -0.1841 40 H1 9.0320 -5.3476 0.0099 H 1 noname 0.0580 41 H2 8.7606 -5.1536 1.8681 H 1 noname 0.0580 42 H3 11.6363 -2.7565 1.1023 H 1 noname 0.0580 43 H4 11.8148 -3.9194 -0.3741 H 1 noname 0.0580 44 H5 7.5773 -3.6735 -0.2194 H 1 noname 0.0459 45 H6 7.7401 -3.1871 1.5976 H 1 noname 0.0459 46 H7 10.6840 -1.4779 -0.5498 H 1 noname 0.0459 47 H8 9.9719 -2.9987 -1.4126 H 1 noname 0.0459 48 H9 11.5914 0.8603 2.7491 H 1 noname 0.1592 49 H10 4.4600 0.5959 0.9588 H 1 noname 0.0459 50 H11 5.3565 0.0857 2.5400 H 1 noname 0.0459 51 H12 7.3573 3.0366 0.8052 H 1 noname 0.0459 52 H13 5.5294 3.0386 0.3329 H 1 noname 0.0459 53 H14 3.3708 2.2816 2.0188 H 1 noname 0.0580 54 H15 3.8729 1.4229 3.6235 H 1 noname 0.0580 55 H16 6.8228 3.4721 3.0428 H 1 noname 0.0580 56 H17 5.6865 4.6222 2.0680 H 1 noname 0.0580 57 H18 12.2801 2.6226 3.9396 H 1 noname 0.0860 58 H19 8.7331 4.4303 3.7535 H 1 noname 0.0798 59 H20 13.6201 4.0830 5.3014 H 1 noname 0.0629 60 H21 10.7796 8.1638 6.4536 H 1 noname 0.0642 61 H22 14.5561 5.9686 6.6983 H 1 noname 0.0622 62 H23 7.6366 6.2405 4.7251 H 1 noname 0.0523 63 H24 8.5875 7.5090 5.7503 H 1 noname 0.0523 64 H25 13.1637 7.9695 7.2605 H 1 noname 0.0623 65 H26 8.7581 9.5887 4.9870 H 1 noname 0.0639 66 H27 8.2070 6.2509 2.1873 H 1 noname 0.0626 67 H28 8.3162 7.8567 0.2405 H 1 noname 0.0623 68 H29 8.6440 10.3080 0.6953 H 1 noname 0.0636 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 10 13 1 14 11 14 1 15 11 12 1 16 13 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 1 23 19 21 1 24 20 22 1 25 22 23 1 26 22 24 2 27 23 25 2 28 23 26 1 29 24 27 1 30 25 28 1 31 25 27 1 32 26 29 2 33 27 30 1 34 28 31 2 35 29 31 1 36 30 32 1 37 32 33 2 38 32 34 1 39 33 35 1 40 34 36 2 41 35 37 1 42 35 38 2 43 36 38 1 44 37 39 3 45 2 40 1 46 2 41 1 47 3 42 1 48 3 43 1 49 4 44 1 50 4 45 1 51 5 46 1 52 5 47 1 53 14 48 1 54 15 49 1 55 15 50 1 56 16 51 1 57 16 52 1 58 18 53 1 59 18 54 1 60 19 55 1 61 19 56 1 62 20 57 1 63 24 58 1 64 26 59 1 65 28 60 1 66 29 61 1 67 30 62 1 68 30 63 1 69 31 64 1 70 33 65 1 71 34 66 1 72 36 67 1 73 38 68 1 @SUBSTRUCTURE 1 noname 1