@MOLECULE 50119608 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 0.5590 6.8875 1.4648 O.3 1 noname -0.2465 2 C1 0.2193 5.5856 1.5746 C.2 1 noname 0.0332 3 C2 1.6424 7.0191 0.5563 C.3 1 noname 0.0523 4 N1 0.8367 4.8159 2.5461 N.2 1 noname -0.2273 5 C3 -0.7487 5.0624 0.6972 C.2 1 noname 0.0031 6 C4 2.0274 8.4947 0.4319 C.3 1 noname -0.0410 7 C5 0.5895 3.4719 2.7473 C.2 1 noname 0.0082 8 C6 -1.0107 3.6982 0.9147 C.2 1 noname -0.0260 9 C7 -0.3675 2.8644 1.8962 C.2 1 noname -0.0098 10 N2 -0.6591 1.5290 2.0357 N.3 1 noname 0.0188 11 C8 -1.5242 0.9490 1.1673 C.2 1 noname 0.0711 12 N3 -1.3866 1.0311 -0.1723 N.2 1 noname -0.1926 13 C9 -2.7979 0.5002 1.4922 C.2 1 noname -0.0987 14 C10 -2.5445 0.6469 -0.6929 C.2 1 noname 0.0204 15 N4 -3.4192 0.2906 0.3094 N.3 1 noname -0.1017 16 C11 -3.3162 0.3509 2.7845 C.2 1 noname 0.0895 17 C12 -2.8744 0.5256 -2.0726 C.2 1 noname 0.0102 18 C13 -4.6638 -0.2445 0.0811 C.2 1 noname -0.0774 19 N5 -2.4637 0.0848 3.8223 N.2 1 noname -0.2177 20 N6 -4.6660 0.4221 2.9753 N.2 1 noname -0.2389 21 C14 -4.1610 -0.0337 -2.3218 C.2 1 noname -0.0015 22 C15 -5.0556 -0.4260 -1.2768 C.2 1 noname -0.0396 23 C16 -2.9751 -0.1360 5.0594 C.2 1 noname 0.0978 24 C17 -5.1854 0.1997 4.2102 C.2 1 noname 0.0700 25 N7 -4.3249 -0.0775 5.2266 N.2 1 noname -0.2317 26 N8 -2.1686 -0.4059 6.0949 N.3 1 noname -0.0770 27 C18 -6.6260 0.2566 4.4403 C.3 1 noname 0.0698 28 H1 2.4758 6.4905 1.0190 H 1 noname 0.0569 29 H2 1.2552 6.6888 -0.4076 H 1 noname 0.0569 30 H3 -1.2449 5.6536 -0.0724 H 1 noname 0.0667 31 H4 2.1399 8.9259 1.4267 H 1 noname 0.0254 32 H5 2.9694 8.5800 -0.1097 H 1 noname 0.0254 33 H6 1.2471 9.0293 -0.1097 H 1 noname 0.0254 34 H7 1.1167 2.9249 3.5290 H 1 noname 0.0857 35 H8 -1.7710 3.2526 0.2731 H 1 noname 0.0641 36 H9 -0.2407 0.9777 2.7712 H 1 noname 0.1358 37 H10 -2.1990 0.8348 -2.8703 H 1 noname 0.0659 38 H11 -5.3010 -0.5088 0.9250 H 1 noname 0.0796 39 H12 -4.4746 -0.1673 -3.3572 H 1 noname 0.0624 40 H13 -6.0274 -0.8595 -1.5130 H 1 noname 0.0636 41 H14 -1.1745 -0.5076 5.9477 H 1 noname 0.1273 42 H15 -2.5547 -0.5076 7.0227 H 1 noname 0.1273 43 H16 -6.8227 0.2643 5.5124 H 1 noname 0.0312 44 H17 -7.0304 1.1632 3.9901 H 1 noname 0.0312 45 H18 -7.1005 -0.6154 3.9901 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 2 14 12 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 14 15 1 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 2 23 18 22 2 24 19 23 1 25 20 24 2 26 21 22 1 27 23 25 2 28 23 26 1 29 24 27 1 30 24 25 1 31 3 28 1 32 3 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 17 37 1 41 18 38 1 42 21 39 1 43 22 40 1 44 26 41 1 45 26 42 1 46 27 43 1 47 27 44 1 48 27 45 1 @SUBSTRUCTURE 1 noname 1