@MOLECULE 50355501 41 44 1 SMALL USER_CHARGES @ATOM 1 N1 -5.7422 1.3779 2.0254 N.1 1 noname -0.1960 2 C1 -4.9330 1.8048 2.7187 C.1 1 noname 0.0621 3 C2 -3.9729 2.3114 3.5413 C.3 1 noname 0.0559 4 C3 -2.5785 2.1605 2.8659 C.3 1 noname 0.0608 5 N2 -2.5915 2.8874 1.6184 N.3 1 noname -0.0048 6 C4 -1.4036 2.6560 3.7221 C.3 1 noname -0.0197 7 N3 -2.7293 4.1774 1.5168 N.2 1 noname -0.2888 8 C5 -2.4010 2.3193 0.4107 C.2 1 noname -0.0456 9 C6 -0.0568 2.4877 3.0306 C.3 1 noname -0.0485 10 C7 -1.1417 1.9608 5.0587 C.3 1 noname -0.0485 11 C8 -2.6810 4.5460 0.2253 C.2 1 noname 0.0352 12 C9 -2.4605 3.3806 -0.4910 C.2 1 noname 0.0227 13 C10 0.9100 2.9127 4.1121 C.3 1 noname -0.0529 14 C11 0.2719 2.4352 5.4275 C.3 1 noname -0.0529 15 C12 -2.1778 3.3237 -1.8718 C.2 1 noname 0.0360 16 N4 -0.9980 2.7165 -2.1916 N.2 1 noname -0.2434 17 C13 -2.9203 3.9340 -2.9304 C.2 1 noname 0.0110 18 C14 -0.4521 2.6884 -3.4398 C.2 1 noname 0.0518 19 C15 -2.3391 3.9018 -4.1956 C.2 1 noname 0.0825 20 C16 -4.1281 4.6065 -3.0413 C.2 1 noname -0.0238 21 N5 -1.1422 3.3062 -4.4411 N.2 1 noname -0.2222 22 N6 -3.1381 4.5380 -5.0692 N.3 1 noname -0.0239 23 C17 -4.2217 4.9652 -4.3926 C.2 1 noname -0.1075 24 H1 -4.2156 3.3710 3.6217 H 1 noname 0.0444 25 H2 -4.0097 1.6752 4.4256 H 1 noname 0.0444 26 H3 -2.4003 1.1075 2.6482 H 1 noname 0.0540 27 H4 -1.7315 3.6832 3.8815 H 1 noname 0.0323 28 H5 -2.2383 1.2600 0.2118 H 1 noname 0.0816 29 H6 0.0986 1.4272 2.8323 H 1 noname 0.0270 30 H7 0.0048 3.2092 2.2159 H 1 noname 0.0270 31 H8 -1.8385 2.3661 5.7924 H 1 noname 0.0270 32 H9 -1.1036 0.8864 4.8787 H 1 noname 0.0270 33 H10 -2.7948 5.5611 -0.1552 H 1 noname 0.0863 34 H11 1.8333 2.3529 3.9634 H 1 noname 0.0267 35 H12 0.9291 4.0024 4.1235 H 1 noname 0.0267 36 H13 0.1675 3.3042 6.0771 H 1 noname 0.0267 37 H14 0.8321 1.5644 5.7679 H 1 noname 0.0267 38 H15 0.4991 2.1912 -3.6298 H 1 noname 0.1062 39 H16 -4.8439 4.8081 -2.2444 H 1 noname 0.0644 40 H17 -2.9574 4.6708 -6.0540 H 1 noname 0.1537 41 H18 -5.0400 5.5116 -4.8616 H 1 noname 0.0789 @BOND 1 1 2 3 2 2 3 1 3 4 3 1 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 9 13 1 13 10 14 1 14 11 12 1 15 12 15 1 16 13 14 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 19 22 1 24 19 21 1 25 20 23 2 26 22 23 1 27 3 24 1 28 3 25 1 29 4 26 1 30 6 27 1 31 8 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 13 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 18 38 1 42 20 39 1 43 22 40 1 44 23 41 1 @SUBSTRUCTURE 1 noname 1