@MOLECULE 111738 46 49 1 SMALL USER_CHARGES @ATOM 1 N1 0.7218 2.8164 -1.5659 N.2 1 noname -0.2400 2 C1 0.0976 3.9712 -1.1523 C.2 1 noname 0.0565 3 C2 0.9057 2.5014 -2.8823 C.2 1 noname 0.0410 4 N2 -0.1075 4.2073 0.1878 N.3 1 noname -0.0866 5 C3 -0.3655 4.9200 -2.1213 C.2 1 noname 0.0231 6 N3 0.4386 3.3946 -3.8019 N.2 1 noname -0.2609 7 C4 0.4911 5.3853 0.7918 C.3 1 noname 0.0330 8 C5 -0.9276 3.2476 0.9050 C.3 1 noname 0.0105 9 C6 -0.9466 6.0446 -1.7960 C.1 1 noname -0.0111 10 C7 -0.1749 4.5716 -3.4762 C.2 1 noname 0.0319 11 C8 0.0079 5.7084 2.1463 C.2 1 noname 0.0152 12 C9 -1.1378 3.4401 2.4347 C.3 1 noname 0.0520 13 C10 -1.4626 7.0661 -1.4599 C.1 1 noname -0.0264 14 C11 -0.6341 5.4703 -4.5312 C.3 1 noname 0.0469 15 C12 -0.6961 4.7619 2.9529 C.2 1 noname 0.0287 16 C13 0.3185 6.9568 2.7250 C.2 1 noname 0.0230 17 C14 -2.0202 8.1559 -1.1056 C.2 1 noname -0.0258 18 C15 0.4857 6.4489 -4.8907 C.3 1 noname -0.0597 19 N4 -0.9462 5.0394 4.2690 N.2 1 noname -0.2227 20 N5 0.0136 7.1720 4.0387 N.2 1 noname -0.2274 21 C16 -2.4586 8.3243 0.2399 C.2 1 noname 0.0130 22 C17 -2.2022 9.2002 -2.0699 C.2 1 noname -0.0243 23 C18 -0.5871 6.2342 4.8312 C.2 1 noname 0.0557 24 N6 -3.0570 9.5220 0.5668 N.2 1 noname -0.2633 25 C19 -2.8269 10.4323 -1.7009 C.2 1 noname -0.0315 26 C20 -3.2481 10.5542 -0.3446 C.2 1 noname 0.0173 27 N7 -3.8399 11.6863 0.0601 N.3 1 noname -0.1209 28 H1 1.4024 1.5796 -3.1849 H 1 noname 0.1062 29 H2 1.5486 5.1452 0.9027 H 1 noname 0.0486 30 H3 0.1849 6.2190 0.1600 H 1 noname 0.0486 31 H4 -1.9090 3.3646 0.4454 H 1 noname 0.0439 32 H5 -0.3788 2.3131 0.7880 H 1 noname 0.0439 33 H6 -2.2139 3.4186 2.6063 H 1 noname 0.0345 34 H7 -0.4921 2.7158 2.9313 H 1 noname 0.0345 35 H8 -0.8143 4.8415 -5.4032 H 1 noname 0.0329 36 H9 -1.4503 6.0485 -4.0983 H 1 noname 0.0329 37 H10 0.7945 7.7558 2.1566 H 1 noname 0.0843 38 H11 0.9334 6.8402 -3.9771 H 1 noname 0.0234 39 H12 1.2464 5.9318 -5.4755 H 1 noname 0.0234 40 H13 0.0750 7.2720 -5.4755 H 1 noname 0.0234 41 H14 -2.3390 7.5543 1.0021 H 1 noname 0.0853 42 H15 -1.8617 9.0558 -3.0952 H 1 noname 0.0637 43 H16 -0.7753 6.4342 5.8860 H 1 noname 0.1061 44 H17 -2.9750 11.2393 -2.4185 H 1 noname 0.0656 45 H18 -3.2878 12.5182 0.2126 H 1 noname 0.1257 46 H19 -4.8381 11.7077 0.2126 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 2 16 11 16 1 17 12 15 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 2 22 17 21 2 23 17 22 1 24 19 23 2 25 20 23 1 26 21 24 1 27 22 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 3 28 1 32 7 29 1 33 7 30 1 34 8 31 1 35 8 32 1 36 12 33 1 37 12 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 18 38 1 42 18 39 1 43 18 40 1 44 21 41 1 45 22 42 1 46 23 43 1 47 25 44 1 48 27 45 1 49 27 46 1 @SUBSTRUCTURE 1 noname 1