@MOLECULE 50314347 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 2.2249 -1.4621 -0.0552 O.2 1 noname -0.2789 2 C1 1.5616 -0.4211 -0.2525 C.2 1 noname 0.1111 3 C2 0.3531 0.0735 0.3847 C.2 1 noname 0.0421 4 C3 1.7594 0.6712 -1.1908 C.2 1 noname 0.0604 5 C4 -0.3584 -0.4529 1.4997 C.2 1 noname 0.0474 6 C5 -0.0790 1.2305 -0.2952 C.2 1 noname 0.0508 7 O2 0.7536 1.5660 -1.2928 O.3 1 noname -0.1827 8 C6 2.8973 0.8152 -1.8709 C.2 1 noname 0.0302 9 O3 0.0688 -1.5483 2.1632 O.3 1 noname -0.2765 10 C7 -1.5491 0.2405 1.8790 C.2 1 noname -0.0267 11 C8 -1.2684 1.9258 0.0644 C.2 1 noname -0.0239 12 C9 3.3141 1.8713 -2.6621 C.2 1 noname -0.0168 13 C10 -1.9987 1.4015 1.1714 C.2 1 noname -0.0231 14 C11 4.4621 1.9445 -3.4687 C.2 1 noname -0.0337 15 C12 2.7284 3.1436 -2.7165 C.2 1 noname -0.0980 16 C13 5.4879 1.0381 -3.9169 C.2 1 noname -0.0062 17 C14 4.5292 3.2885 -3.8745 C.2 1 noname 0.0770 18 N1 3.4682 3.9881 -3.4372 N.3 1 noname -0.0242 19 N2 5.4850 -0.3257 -3.6361 N.3 1 noname -0.1279 20 C15 6.5533 1.5746 -4.7234 C.2 1 noname -0.0626 21 N3 5.5672 3.7481 -4.6301 N.2 1 noname -0.2869 22 C16 3.1914 5.3474 -3.6903 C.3 1 noname -0.0597 23 C17 4.3355 -1.1443 -3.9995 C.3 1 noname 0.0034 24 C18 6.6610 -0.9888 -3.1049 C.3 1 noname 0.0034 25 C19 6.5813 2.9368 -5.0603 C.2 1 noname -0.0081 26 C20 4.6266 -2.6432 -4.4043 C.3 1 noname -0.0359 27 C21 7.2134 -2.0027 -4.1567 C.3 1 noname -0.0359 28 C22 6.1275 -2.9119 -4.8121 C.3 1 noname -0.0266 29 C23 6.4702 -4.3809 -4.5564 C.3 1 noname -0.0047 30 N4 5.5887 -5.2328 -5.3531 N.3 1 noname -0.3301 31 H1 3.5701 -0.0361 -1.7673 H 1 noname 0.0658 32 H2 0.0084 -1.3935 3.1087 H 1 noname 0.2182 33 H3 -2.1278 -0.1246 2.7276 H 1 noname 0.0650 34 H4 -1.6016 2.8108 -0.4779 H 1 noname 0.0650 35 H5 -2.9181 1.8975 1.4826 H 1 noname 0.0624 36 H6 1.7926 3.4455 -2.2461 H 1 noname 0.0798 37 H7 7.3572 0.9347 -5.0873 H 1 noname 0.0655 38 H8 3.0833 5.8784 -2.7446 H 1 noname 0.0436 39 H9 4.0106 5.7848 -4.2610 H 1 noname 0.0436 40 H10 2.2664 5.4296 -4.2610 H 1 noname 0.0436 41 H11 3.7448 -1.1741 -3.0839 H 1 noname 0.0434 42 H12 3.9409 -0.6492 -4.8868 H 1 noname 0.0434 43 H13 7.4036 -0.2016 -2.9738 H 1 noname 0.0434 44 H14 6.3098 -1.5557 -2.2427 H 1 noname 0.0434 45 H15 7.3889 3.3638 -5.6548 H 1 noname 0.0840 46 H16 4.4523 -3.2339 -3.5050 H 1 noname 0.0283 47 H17 4.0365 -2.8295 -5.3016 H 1 noname 0.0283 48 H18 7.6179 -1.3963 -4.9671 H 1 noname 0.0283 49 H19 7.8662 -2.6768 -3.6022 H 1 noname 0.0283 50 H20 6.1858 -2.6773 -5.8749 H 1 noname 0.0316 51 H21 7.4776 -4.5542 -4.9349 H 1 noname 0.0428 52 H22 6.2349 -4.5969 -3.5143 H 1 noname 0.0428 53 H23 4.6764 -4.8981 -5.6283 H 1 noname 0.1184 54 H24 5.8921 -6.1560 -5.6283 H 1 noname 0.1184 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 2 28 21 25 1 29 23 26 1 30 24 27 1 31 26 28 1 32 27 28 1 33 28 29 1 34 29 30 1 35 8 31 1 36 9 32 1 37 10 33 1 38 11 34 1 39 13 35 1 40 15 36 1 41 20 37 1 42 22 38 1 43 22 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 @SUBSTRUCTURE 1 noname 1