@MOLECULE 50336407 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 1.5506 -2.0298 -0.5350 O.2 1 noname -0.2748 2 C1 1.8453 -1.4381 0.5259 C.2 1 noname 0.0977 3 N1 3.0617 -1.7786 1.2016 N.3 1 noname -0.1358 4 C2 0.9400 -0.4147 1.0477 C.2 1 noname 0.0316 5 C3 3.8751 -2.8183 0.8701 C.2 1 noname -0.0201 6 C4 -0.4754 -0.6251 1.0089 C.2 1 noname 0.0622 7 C5 1.4655 0.8414 1.4511 C.2 1 noname 0.0021 8 C6 5.1925 -2.8198 1.4191 C.2 1 noname 0.0150 9 C7 3.4572 -3.8714 0.0001 C.2 1 noname -0.0105 10 N2 -1.0170 -1.8228 0.6092 N.2 1 noname -0.2537 11 C8 -1.3441 0.4698 1.3622 C.2 1 noname -0.0225 12 C9 0.5944 1.8991 1.8103 C.2 1 noname -0.0363 13 N3 6.0480 -3.8508 1.1321 N.2 1 noname -0.2485 14 C10 4.3587 -4.9047 -0.2610 C.2 1 noname -0.0052 15 C11 -2.3647 -2.0140 0.5348 C.2 1 noname 0.0545 16 C12 -2.7358 0.2478 1.2780 C.2 1 noname 0.0438 17 C13 -0.8113 1.7194 1.7607 C.2 1 noname -0.0120 18 C14 1.1472 3.1822 2.2341 C.3 1 noname -0.0003 19 C15 5.6297 -4.8629 0.3231 C.2 1 noname 0.0553 20 C16 4.2144 -6.0382 -1.0341 C.2 1 noname -0.0321 21 N4 -3.1872 -0.9759 0.8703 N.2 1 noname -0.2488 22 C17 -2.9156 -3.2966 0.1071 C.3 1 noname 0.0665 23 N5 -3.6005 1.2217 1.5930 N.3 1 noname -0.1130 24 N6 6.2703 -5.9689 -0.0617 N.3 1 noname -0.0421 25 C18 5.4478 -6.6685 -0.8673 C.2 1 noname -0.1132 26 H1 3.3770 -1.2314 1.9898 H 1 noname 0.1375 27 H2 2.5442 0.9947 1.4852 H 1 noname 0.0634 28 H3 5.5509 -2.0207 2.0680 H 1 noname 0.0857 29 H4 2.4676 -3.8863 -0.4567 H 1 noname 0.0647 30 H5 -1.4795 2.5381 2.0277 H 1 noname 0.0633 31 H6 1.1668 3.2275 3.3230 H 1 noname 0.0279 32 H7 2.1612 3.2864 1.8479 H 1 noname 0.0279 33 H8 0.5265 3.9907 1.8479 H 1 noname 0.0279 34 H9 3.3524 -6.3530 -1.6223 H 1 noname 0.0643 35 H10 -3.1716 -3.8924 0.9832 H 1 noname 0.0312 36 H11 -3.8111 -3.1262 -0.4907 H 1 noname 0.0312 37 H12 -2.1756 -3.8287 -0.4907 H 1 noname 0.0312 38 H13 -3.2723 2.1695 1.7117 H 1 noname 0.1258 39 H14 -4.5805 1.0080 1.7117 H 1 noname 0.1258 40 H15 7.2081 -6.2294 0.2081 H 1 noname 0.1537 41 H16 5.7403 -7.6150 -1.3219 H 1 noname 0.0789 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 11 16 2 16 11 17 1 17 12 18 1 18 12 17 2 19 13 19 2 20 14 20 1 21 14 19 1 22 15 21 2 23 15 22 1 24 16 23 1 25 16 21 1 26 19 24 1 27 20 25 2 28 24 25 1 29 3 26 1 30 7 27 1 31 8 28 1 32 9 29 1 33 17 30 1 34 18 31 1 35 18 32 1 36 18 33 1 37 20 34 1 38 22 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 25 41 1 @SUBSTRUCTURE 1 noname 1