@MOLECULE 127435 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 11.1548 -1.0881 -0.4171 O.2 1 noname -0.2509 2 C1 10.6966 -1.6462 0.6032 C.2 1 noname 0.1315 3 N1 9.5719 -1.2554 1.2632 N.3 1 noname -0.0966 4 N2 11.2458 -2.7185 1.2042 N.3 1 noname -0.1028 5 C2 9.4118 -2.0896 2.3151 C.2 1 noname 0.0661 6 C3 8.6489 -0.2025 0.9175 C.3 1 noname 0.0261 7 C4 10.4933 -2.9793 2.2782 C.2 1 noname 0.0538 8 C5 12.3899 -3.4273 0.7836 C.3 1 noname 0.0008 9 C6 8.4177 -2.2025 3.3087 C.2 1 noname 0.0541 10 C7 8.8390 1.0978 1.7796 C.3 1 noname -0.0232 11 C8 8.3720 -0.0209 -0.6128 C.3 1 noname -0.0232 12 C9 10.6946 -3.9422 3.2834 C.2 1 noname 0.0380 13 N3 7.2490 -1.4993 3.3304 N.2 1 noname -0.2180 14 C10 8.6481 -3.1761 4.3323 C.2 1 noname 0.0266 15 C11 8.6960 2.4339 0.9904 C.3 1 noname 0.0074 16 C12 9.2719 1.1155 -1.1812 C.3 1 noname 0.0074 17 N4 9.7620 -3.9752 4.2866 N.2 1 noname -0.2298 18 C13 6.2989 -1.6978 4.2962 C.2 1 noname 0.0258 19 C14 7.7039 -3.3612 5.3560 C.2 1 noname 0.0047 20 N5 9.1932 2.4031 -0.4235 N.3 1 noname -0.0598 21 C15 5.1009 -0.9602 4.2288 C.2 1 noname -0.0312 22 C16 6.5202 -2.6194 5.3467 C.2 1 noname -0.0029 23 C17 9.5720 3.5436 -1.0163 C.2 1 noname 0.0578 24 C18 5.1077 0.3545 3.6441 C.2 1 noname 0.0183 25 C19 3.8632 -1.5054 4.7341 C.2 1 noname -0.0189 26 O2 9.9878 3.5271 -2.1950 O.2 1 noname -0.2843 27 C20 9.4991 4.8054 -0.2855 C.3 1 noname 0.1323 28 N6 3.9105 1.0327 3.6071 N.2 1 noname -0.2592 29 C21 2.6450 -0.7785 4.6899 C.2 1 noname -0.0270 30 O3 10.7955 5.3785 -0.2000 O.3 1 noname -0.3811 31 C22 8.5638 5.7673 -1.0209 C.3 1 noname -0.0277 32 C23 8.9611 4.5483 1.1235 C.3 1 noname -0.0277 33 C24 2.7243 0.5116 4.1013 C.2 1 noname 0.0324 34 N7 1.6111 1.2530 4.0205 N.3 1 noname -0.1027 35 C25 1.3368 1.5433 2.6683 C.3 1 noname -0.0073 36 C26 1.7953 2.4566 4.7316 C.3 1 noname -0.0073 37 H1 7.7315 -0.6731 1.2712 H 1 noname 0.0477 38 H2 12.9452 -3.7714 1.6561 H 1 noname 0.0404 39 H3 12.0857 -4.2858 0.1848 H 1 noname 0.0404 40 H4 13.0231 -2.7727 0.1848 H 1 noname 0.0404 41 H5 8.0216 1.0976 2.5006 H 1 noname 0.0296 42 H6 9.8720 1.0748 2.1268 H 1 noname 0.0296 43 H7 8.6880 -0.9425 -1.1016 H 1 noname 0.0296 44 H8 7.3414 0.3208 -0.7081 H 1 noname 0.0296 45 H9 11.5374 -4.6334 3.2848 H 1 noname 0.0857 46 H10 7.6263 2.6239 0.9035 H 1 noname 0.0436 47 H11 9.3387 3.1560 1.4941 H 1 noname 0.0436 48 H12 10.3029 0.7823 -1.0626 H 1 noname 0.0436 49 H13 8.8854 1.3492 -2.1732 H 1 noname 0.0436 50 H14 7.8893 -4.0786 6.1554 H 1 noname 0.0646 51 H15 5.7863 -2.7566 6.1409 H 1 noname 0.0646 52 H16 6.0017 0.8270 3.2374 H 1 noname 0.0847 53 H17 3.8478 -2.5060 5.1663 H 1 noname 0.0631 54 H18 1.7119 -1.1835 5.0814 H 1 noname 0.0656 55 H19 11.0377 5.4856 0.7228 H 1 noname 0.2115 56 H20 7.9973 6.3499 -0.2944 H 1 noname 0.0265 57 H21 9.1519 6.4391 -1.6461 H 1 noname 0.0265 58 H22 7.8757 5.1983 -1.6461 H 1 noname 0.0265 59 H23 8.8949 3.4742 1.2968 H 1 noname 0.0265 60 H24 9.6340 4.9938 1.8562 H 1 noname 0.0265 61 H25 7.9711 4.9938 1.2214 H 1 noname 0.0265 62 H26 1.2241 0.6125 2.1125 H 1 noname 0.0398 63 H27 0.4149 2.1210 2.6004 H 1 noname 0.0398 64 H28 2.1594 2.1210 2.2466 H 1 noname 0.0398 65 H29 1.7643 2.2544 5.8023 H 1 noname 0.0398 66 H30 2.7617 2.8882 4.4712 H 1 noname 0.0398 67 H31 1.0023 3.1575 4.4712 H 1 noname 0.0398 @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 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 15 20 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 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 27 31 1 35 27 32 1 36 28 33 2 37 29 33 1 38 33 34 1 39 34 35 1 40 34 36 1 41 6 37 1 42 8 38 1 43 8 39 1 44 8 40 1 45 10 41 1 46 10 42 1 47 11 43 1 48 11 44 1 49 12 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 16 49 1 54 19 50 1 55 22 51 1 56 24 52 1 57 25 53 1 58 29 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 32 61 1 66 35 62 1 67 35 63 1 68 35 64 1 69 36 65 1 70 36 66 1 71 36 67 1 @SUBSTRUCTURE 1 noname 1