@MOLECULE 50362929 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8604 3.2457 -1.9223 O.2 1 noname -0.2499 2 C1 -0.6507 2.8512 -0.7548 C.2 1 noname 0.1387 3 N1 0.1725 1.8345 -0.4136 N.3 1 noname -0.0778 4 N2 -1.2101 3.3742 0.3505 N.3 1 noname -0.0857 5 C2 0.1524 1.7320 0.9171 C.2 1 noname 0.0949 6 C3 0.8236 0.9668 -1.3407 C.3 1 noname 0.0167 7 C4 -0.7197 2.7017 1.4003 C.2 1 noname 0.0849 8 N3 0.7103 0.8861 1.8298 N.2 1 noname -0.2001 9 C5 -0.0926 -0.2806 -1.6436 C.3 1 noname -0.0232 10 N4 -0.9817 2.8264 2.7301 N.2 1 noname -0.2043 11 C6 0.4678 0.9539 3.1865 C.2 1 noname 0.0500 12 C7 0.4793 -1.1421 -2.8307 C.3 1 noname -0.0254 13 C8 -0.4560 -1.0958 -0.3444 C.3 1 noname -0.0254 14 C9 -0.4154 1.9872 3.6425 C.2 1 noname 0.0379 15 C10 1.1198 0.0175 4.0573 C.2 1 noname -0.0178 16 C11 0.4257 -2.6766 -2.6606 C.3 1 noname 0.0470 17 C12 0.4294 -2.3478 -0.1175 C.3 1 noname 0.0470 18 C13 1.3424 -1.3330 3.6097 C.2 1 noname -0.0221 19 C14 1.5722 0.4563 5.3514 C.2 1 noname -0.0221 20 O2 0.5570 -3.2054 -1.2924 O.3 1 noname -0.3812 21 C15 1.9390 -2.2755 4.4997 C.2 1 noname -0.0231 22 C16 2.1644 -0.4748 6.2344 C.2 1 noname -0.0231 23 C17 2.2899 -1.8421 5.8277 C.2 1 noname -0.0171 24 C18 2.6326 -2.7491 6.8836 C.2 1 noname 0.0235 25 N5 3.1904 -2.4092 8.0650 N.2 1 noname -0.2296 26 C19 2.3267 -4.1087 6.9851 C.2 1 noname -0.0808 27 C20 3.2125 -3.4766 8.8677 C.2 1 noname -0.0497 28 N6 2.6826 -4.5171 8.2066 N.3 1 noname -0.0600 29 H1 -1.8761 4.1327 0.3857 H 1 noname 0.1401 30 H2 0.9190 1.5535 -2.2544 H 1 noname 0.0443 31 H3 1.7163 0.6196 -0.8203 H 1 noname 0.0443 32 H4 -1.0553 0.0869 -1.9990 H 1 noname 0.0318 33 H5 -0.1670 -0.9330 -3.6830 H 1 noname 0.0293 34 H6 1.5418 -0.9038 -2.8809 H 1 noname 0.0293 35 H7 -0.2459 -0.4347 0.4964 H 1 noname 0.0293 36 H8 -1.4653 -1.4773 -0.4988 H 1 noname 0.0293 37 H9 -0.6590 2.1365 4.6944 H 1 noname 0.0863 38 H10 -0.5751 -2.9800 -2.9680 H 1 noname 0.0566 39 H11 1.2985 -3.0692 -3.1822 H 1 noname 0.0566 40 H12 1.4412 -1.9907 0.0742 H 1 noname 0.0566 41 H13 -0.0793 -2.9668 0.6215 H 1 noname 0.0566 42 H14 1.0608 -1.6401 2.6025 H 1 noname 0.0629 43 H15 1.4662 1.4953 5.6632 H 1 noname 0.0629 44 H16 2.1218 -3.2994 4.1737 H 1 noname 0.0629 45 H17 2.5179 -0.1443 7.2111 H 1 noname 0.0629 46 H18 1.8790 -4.7520 6.2275 H 1 noname 0.0812 47 H19 3.5970 -3.4955 9.8874 H 1 noname 0.1013 48 H20 2.5702 -5.4532 8.5688 H 1 noname 0.1531 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 1 29 24 26 2 30 25 27 2 31 26 28 1 32 27 28 1 33 4 29 1 34 6 30 1 35 6 31 1 36 9 32 1 37 12 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 16 38 1 43 16 39 1 44 17 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 21 44 1 49 22 45 1 50 26 46 1 51 27 47 1 52 28 48 1 @SUBSTRUCTURE 1 noname 1