@MOLECULE 50092792 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0990 2.0141 -4.4091 O.2 1 noname -0.2693 2 C1 -1.2376 1.5041 -3.2763 C.2 1 noname 0.1441 3 N1 -2.0116 0.3231 -3.0337 N.3 1 noname -0.1029 4 C2 -0.5858 2.0895 -1.9878 C.3 1 noname 0.0788 5 C3 -2.2665 -0.2389 -1.8074 C.2 1 noname 0.0464 6 N2 -1.2560 1.6640 -0.7827 N.3 1 noname -0.0752 7 N3 -2.9687 -1.3928 -1.7240 N.2 1 noname -0.2171 8 C4 -1.7923 0.3959 -0.6281 C.2 1 noname 0.0800 9 C5 -1.6642 2.6675 0.1463 C.3 1 noname 0.0054 10 C6 -3.1903 -2.0491 -0.5548 C.2 1 noname 0.0055 11 N4 -2.0138 -0.3079 0.5389 N.2 1 noname -0.2362 12 C7 -0.6272 3.6187 0.7521 C.3 1 noname -0.0369 13 C8 -2.6676 -1.5243 0.6650 C.2 1 noname 0.0387 14 C9 -1.3899 4.4691 1.8067 C.3 1 noname -0.0358 15 C10 -2.8017 -2.2212 1.9425 C.2 1 noname -0.0273 16 C11 -0.6290 5.8265 1.9671 C.3 1 noname -0.0266 17 C12 -1.6741 3.6780 3.1473 C.3 1 noname -0.0266 18 C13 -2.2401 -1.6329 3.1403 C.2 1 noname -0.0273 19 C14 -3.4761 -3.5127 2.0848 C.2 1 noname -0.0273 20 C15 -0.2388 6.2594 3.4059 C.3 1 noname 0.0469 21 C16 -0.5496 3.8543 4.2085 C.3 1 noname 0.0469 22 C17 -2.3330 -2.2768 4.4127 C.2 1 noname -0.0385 23 C18 -3.5813 -4.1746 3.3437 C.2 1 noname -0.0385 24 O2 -0.1315 5.2310 4.4264 O.3 1 noname -0.3812 25 C19 -3.0038 -3.5430 4.4889 C.2 1 noname -0.0291 26 C20 -3.1001 -4.2109 5.7836 C.3 1 noname 0.0842 27 O3 -1.9731 -5.0554 5.9655 O.3 1 noname -0.3856 28 C21 -3.1366 -3.1622 6.8970 C.3 1 noname -0.0321 29 C22 -4.3788 -5.0498 5.8309 C.3 1 noname -0.0321 30 H1 -2.4235 -0.1680 -3.8142 H 1 noname 0.1388 31 H2 0.4170 1.6699 -1.9082 H 1 noname 0.0531 32 H3 -0.7239 3.1704 -2.0128 H 1 noname 0.0531 33 H4 -2.3332 3.2904 -0.4474 H 1 noname 0.0435 34 H5 -2.0583 2.0830 0.9776 H 1 noname 0.0435 35 H6 -3.7711 -2.9706 -0.5944 H 1 noname 0.0863 36 H7 0.1020 3.0069 1.2832 H 1 noname 0.0282 37 H8 -0.3003 4.2897 -0.0423 H 1 noname 0.0282 38 H9 -2.3924 4.6990 1.4456 H 1 noname 0.0305 39 H10 0.3199 5.6856 1.4495 H 1 noname 0.0293 40 H11 -1.3286 6.5890 1.6248 H 1 noname 0.0293 41 H12 -2.5656 4.1271 3.5850 H 1 noname 0.0293 42 H13 -1.6692 2.6199 2.8855 H 1 noname 0.0293 43 H14 -1.7296 -0.6716 3.0822 H 1 noname 0.0629 44 H15 -3.9184 -4.0021 1.2170 H 1 noname 0.0629 45 H16 0.7733 6.6587 3.3408 H 1 noname 0.0566 46 H17 -1.0515 6.8902 3.7660 H 1 noname 0.0566 47 H18 -0.9655 3.5436 5.1669 H 1 noname 0.0566 48 H19 0.3393 3.3614 3.8146 H 1 noname 0.0566 49 H20 -1.9036 -1.8145 5.3015 H 1 noname 0.0626 50 H21 -4.0885 -5.1356 3.4282 H 1 noname 0.0626 51 H22 -1.8119 -5.1762 6.9042 H 1 noname 0.2112 52 H23 -3.1684 -3.6615 7.8655 H 1 noname 0.0263 53 H24 -2.2443 -2.5390 6.8386 H 1 noname 0.0263 54 H25 -4.0233 -2.5390 6.7802 H 1 noname 0.0263 55 H26 -4.6559 -5.2315 6.8693 H 1 noname 0.0263 56 H27 -5.1839 -4.5135 5.3285 H 1 noname 0.0263 57 H28 -4.2076 -6.0018 5.3285 H 1 noname 0.0263 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 8 1 10 7 10 1 11 8 11 2 12 9 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 24 1 27 22 25 2 28 23 25 1 29 25 26 1 30 26 27 1 31 26 28 1 32 26 29 1 33 3 30 1 34 4 31 1 35 4 32 1 36 9 33 1 37 9 34 1 38 10 35 1 39 12 36 1 40 12 37 1 41 14 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 23 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1