@MOLECULE 50394861 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 5.4639 5.2617 0.4668 O.3 1 noname -0.3786 2 C1 5.5439 4.1752 -0.4954 C.3 1 noname 0.0599 3 C2 4.9189 6.5020 -0.0751 C.3 1 noname 0.0599 4 C3 4.0938 3.8188 -0.9814 C.3 1 noname 0.0268 5 C4 3.5484 6.2748 -0.8026 C.3 1 noname 0.0268 6 N1 3.1172 4.8786 -0.6780 N.3 1 noname -0.1268 7 C5 1.8223 4.5802 -0.2133 C.2 1 noname -0.0147 8 C6 0.9136 3.7447 -0.9116 C.2 1 noname 0.0021 9 C7 1.2957 5.1137 0.9909 C.2 1 noname -0.0097 10 N2 -0.3492 3.5022 -0.4513 N.2 1 noname -0.2493 11 C8 -0.0201 4.8966 1.5121 C.2 1 noname 0.0087 12 C9 -0.8750 4.0252 0.7077 C.2 1 noname 0.0292 13 C10 -0.2533 5.5994 2.7430 C.2 1 noname 0.0828 14 N3 -2.1756 3.4887 0.7207 N.3 1 noname 0.0078 15 N4 -1.4189 5.4366 3.4246 N.2 1 noname -0.2170 16 N5 0.6801 6.4598 3.2822 N.2 1 noname -0.2384 17 C11 -3.4051 3.4114 1.3477 C.2 1 noname -0.0102 18 C12 -1.6692 6.1118 4.5896 C.2 1 noname 0.0965 19 C13 0.4595 7.1331 4.4334 C.2 1 noname 0.0687 20 C14 -4.4329 2.5351 0.8654 C.2 1 noname 0.0076 21 C15 -3.7335 4.1754 2.4983 C.2 1 noname -0.0266 22 N6 -0.7190 6.9558 5.0753 N.2 1 noname -0.2272 23 N7 -2.8291 5.9441 5.2394 N.3 1 noname -0.0771 24 C16 1.4730 8.0343 4.9741 C.3 1 noname 0.0696 25 N8 -5.6304 2.4731 1.5498 N.2 1 noname -0.2277 26 C17 -4.9649 4.1192 3.2258 C.2 1 noname 0.0027 27 C18 -5.9078 3.2140 2.6829 C.2 1 noname 0.0325 28 O2 -7.1069 3.0710 3.2864 O.3 1 noname -0.2487 29 C19 -7.0265 2.0414 4.2610 C.3 1 noname 0.0440 30 H1 6.0984 4.5762 -1.3439 H 1 noname 0.0579 31 H2 5.9366 3.3224 0.0583 H 1 noname 0.0579 32 H3 4.7281 7.1282 0.7964 H 1 noname 0.0579 33 H4 5.6410 6.8200 -0.8272 H 1 noname 0.0579 34 H5 4.1210 3.7663 -2.0698 H 1 noname 0.0458 35 H6 3.7611 2.9573 -0.4025 H 1 noname 0.0458 36 H7 2.7932 6.8570 -0.2745 H 1 noname 0.0458 37 H8 3.7101 6.4315 -1.8691 H 1 noname 0.0458 38 H9 1.1996 3.2655 -1.8479 H 1 noname 0.0857 39 H10 1.9649 5.7501 1.5700 H 1 noname 0.0648 40 H11 -2.2688 2.8864 -0.0848 H 1 noname 0.1358 41 H12 -4.3038 1.9157 -0.0221 H 1 noname 0.0857 42 H13 -2.9712 4.8678 2.8554 H 1 noname 0.0641 43 H14 -3.3914 6.7466 5.4843 H 1 noname 0.1273 44 H15 -3.1411 5.0152 5.4843 H 1 noname 0.1273 45 H16 1.4408 8.0057 6.0633 H 1 noname 0.0312 46 H17 2.4588 7.7200 4.6314 H 1 noname 0.0312 47 H18 1.2760 9.0501 4.6314 H 1 noname 0.0312 48 H19 -5.1672 4.7143 4.1163 H 1 noname 0.0667 49 H20 -7.0609 2.4812 5.2578 H 1 noname 0.0535 50 H21 -7.8657 1.3571 4.1367 H 1 noname 0.0535 51 H22 -6.0912 1.4957 4.1367 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 11 13 1 14 11 12 1 15 12 14 1 16 13 15 2 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 17 20 2 22 17 21 1 23 18 22 2 24 18 23 1 25 19 24 1 26 19 22 1 27 20 25 1 28 21 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 28 29 1 33 2 30 1 34 2 31 1 35 3 32 1 36 3 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 5 37 1 41 8 38 1 42 9 39 1 43 14 40 1 44 20 41 1 45 21 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 29 49 1 53 29 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1