@MOLECULE 172309 48 50 1 SMALL USER_CHARGES @ATOM 1 N1 4.6069 -4.7833 1.1560 N.2 1 noname -0.2744 2 C1 4.9235 -5.4663 -0.0034 C.2 1 noname 0.0140 3 C2 3.8892 -3.6097 1.1859 C.2 1 noname 0.0136 4 N2 5.6509 -6.5891 0.0725 N.3 1 noname -0.1210 5 C3 4.4925 -5.0002 -1.2722 C.2 1 noname -0.0443 6 C4 3.4728 -3.0647 -0.0586 C.2 1 noname -0.0362 7 C5 3.5680 -2.9496 2.4479 C.3 1 noname 0.0383 8 C6 3.7477 -3.7839 -1.2647 C.2 1 noname -0.0279 9 C7 2.9074 -1.9069 -0.1036 C.1 1 noname -0.0302 10 C8 2.2708 -0.8948 -0.1268 C.1 1 noname -0.0194 11 C9 1.4384 0.1041 -0.1306 C.2 1 noname 0.0134 12 C10 -0.0209 -0.0099 -0.0271 C.2 1 noname -0.0054 13 C11 2.1043 1.3536 -0.2477 C.2 1 noname 0.0215 14 C12 -0.7757 -1.2931 0.0990 C.2 1 noname -0.0225 15 C13 -0.7554 1.2425 -0.0535 C.2 1 noname -0.0215 16 N3 1.3130 2.4673 -0.2621 N.2 1 noname -0.2594 17 C14 3.5582 1.4429 -0.3475 C.3 1 noname 0.0440 18 C15 -2.2224 -1.3491 0.1972 C.2 1 noname -0.0172 19 C16 -0.0704 -2.5579 0.1281 C.2 1 noname -0.0214 20 C17 -0.0567 2.4666 -0.1723 C.2 1 noname -0.0094 21 C18 4.1001 2.2662 0.8226 C.3 1 noname -0.0597 22 C19 -2.9079 -2.6028 0.3169 C.2 1 noname 0.0042 23 C20 -0.7458 -3.7939 0.2461 C.2 1 noname -0.0012 24 N4 -2.1164 -3.7327 0.3323 N.2 1 noname -0.2588 25 C21 -4.3625 -2.6793 0.4168 C.3 1 noname 0.0375 26 C22 -4.9116 -3.4993 -0.7525 C.3 1 noname -0.0598 27 H1 5.1909 -7.4878 0.1011 H 1 noname 0.1257 28 H2 6.6592 -6.5367 0.1011 H 1 noname 0.1257 29 H3 4.7185 -5.5405 -2.1914 H 1 noname 0.0656 30 H4 3.3734 -3.7020 3.2122 H 1 noname 0.0296 31 H5 4.4078 -2.3270 2.7564 H 1 noname 0.0296 32 H6 2.6828 -2.3270 2.3173 H 1 noname 0.0296 33 H7 3.3766 -3.3913 -2.2114 H 1 noname 0.0637 34 H8 -1.8430 1.2640 0.0167 H 1 noname 0.0645 35 H9 3.9296 0.4245 -0.2334 H 1 noname 0.0329 36 H10 3.7623 1.9980 -1.2631 H 1 noname 0.0329 37 H11 -2.8070 -0.4293 0.1806 H 1 noname 0.0648 38 H12 1.0171 -2.5806 0.0582 H 1 noname 0.0645 39 H13 -0.5807 3.4221 -0.1951 H 1 noname 0.0839 40 H14 4.4613 1.5956 1.6023 H 1 noname 0.0234 41 H15 4.9202 2.8948 0.4756 H 1 noname 0.0234 42 H16 3.3051 2.8948 1.2236 H 1 noname 0.0234 43 H17 -0.2310 -4.7544 0.2696 H 1 noname 0.0839 44 H18 -4.5713 -3.2317 1.3330 H 1 noname 0.0329 45 H19 -4.7250 -1.6579 0.3016 H 1 noname 0.0329 46 H20 -4.8079 -4.5616 -0.5316 H 1 noname 0.0234 47 H21 -5.9646 -3.2602 -0.9011 H 1 noname 0.0234 48 H22 -4.3534 -3.2602 -1.6577 H 1 noname 0.0234 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 5 8 2 8 6 9 1 9 6 8 1 10 9 10 3 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 2 17 13 17 1 18 14 18 2 19 14 19 1 20 15 20 2 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 22 24 2 26 22 25 1 27 23 24 1 28 25 26 1 29 4 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 15 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 23 43 1 46 25 44 1 47 25 45 1 48 26 46 1 49 26 47 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1