@MOLECULE 50394853 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 3.2389 7.5655 -4.0894 O.3 1 noname -0.3786 2 C1 2.1568 8.5243 -3.8418 C.3 1 noname 0.0595 3 C2 3.0321 6.1234 -4.0045 C.3 1 noname 0.0595 4 C3 0.8861 7.9454 -3.1504 C.3 1 noname 0.0222 5 C4 1.5765 5.7143 -4.3252 C.3 1 noname 0.0222 6 N1 0.5745 6.5337 -3.5439 N.3 1 noname -0.2944 7 C5 0.0275 5.8207 -2.3655 C.3 1 noname 0.0251 8 C6 -0.6301 4.5694 -2.7548 C.2 1 noname -0.0294 9 C7 -0.0665 3.3343 -2.3758 C.2 1 noname 0.0174 10 C8 -1.7883 4.6188 -3.5585 C.2 1 noname 0.0031 11 N2 -0.6644 2.1962 -2.8193 N.2 1 noname -0.2456 12 C9 -2.3910 3.4393 -4.0593 C.2 1 noname 0.0130 13 C10 -1.7688 2.2189 -3.6318 C.2 1 noname 0.0633 14 C11 -3.4921 3.5344 -4.9763 C.2 1 noname 0.0827 15 N3 -2.0695 1.0193 -4.1732 N.3 1 noname 0.0131 16 N4 -4.0745 2.3990 -5.4788 N.2 1 noname -0.2172 17 N5 -3.9989 4.7559 -5.3628 N.2 1 noname -0.2386 18 C12 -1.4583 0.6206 -5.3189 C.2 1 noname -0.0101 19 C13 -5.1669 2.4616 -6.2917 C.2 1 noname 0.0964 20 C14 -5.0924 4.8442 -6.1708 C.2 1 noname 0.0686 21 C15 -1.7951 -0.6447 -5.8699 C.2 1 noname 0.0077 22 C16 -0.4856 1.4181 -6.0152 C.2 1 noname -0.0265 23 N6 -5.6693 3.6893 -6.6104 N.2 1 noname -0.2274 24 N7 -5.7338 1.3440 -6.7663 N.3 1 noname -0.0771 25 C17 -5.6335 6.1441 -6.5568 C.3 1 noname 0.0696 26 N8 -1.1758 -1.0382 -7.0328 N.2 1 noname -0.2277 27 C18 0.1453 1.0010 -7.2146 C.2 1 noname 0.0028 28 C19 -0.2431 -0.2788 -7.7047 C.2 1 noname 0.0326 29 O2 0.3094 -0.7533 -8.8414 O.3 1 noname -0.2487 30 C20 1.4817 -1.4901 -8.5262 C.3 1 noname 0.0440 31 H1 2.5902 9.2431 -3.1463 H 1 noname 0.0579 32 H2 1.8510 8.8456 -4.8375 H 1 noname 0.0579 33 H3 3.6647 5.7004 -4.7849 H 1 noname 0.0579 34 H4 3.2142 5.8724 -2.9596 H 1 noname 0.0579 35 H5 1.1052 7.9010 -2.0835 H 1 noname 0.0454 36 H6 0.0413 8.5332 -3.5093 H 1 noname 0.0454 37 H7 1.4073 5.9583 -5.3740 H 1 noname 0.0454 38 H8 1.4569 4.6880 -3.9782 H 1 noname 0.0454 39 H9 0.8813 5.5362 -1.7506 H 1 noname 0.0481 40 H10 -0.7538 6.4582 -1.9518 H 1 noname 0.0481 41 H11 0.8210 3.2600 -1.7473 H 1 noname 0.0843 42 H12 -2.2262 5.5880 -3.7973 H 1 noname 0.0635 43 H13 -2.7489 0.4226 -3.7231 H 1 noname 0.1358 44 H14 -2.5232 -1.3086 -5.4039 H 1 noname 0.0857 45 H15 -0.2115 2.3928 -5.6115 H 1 noname 0.0641 46 H16 -6.7275 1.3185 -6.9452 H 1 noname 0.1273 47 H17 -5.1674 0.5272 -6.9452 H 1 noname 0.1273 48 H18 -5.8726 6.7184 -5.6618 H 1 noname 0.0312 49 H19 -4.8944 6.6842 -7.1484 H 1 noname 0.0312 50 H20 -6.5376 6.0001 -7.1484 H 1 noname 0.0312 51 H21 0.8802 1.6228 -7.7259 H 1 noname 0.0667 52 H22 1.5885 -1.5572 -7.4435 H 1 noname 0.0535 53 H23 1.4047 -2.4928 -8.9465 H 1 noname 0.0535 54 H24 2.3518 -0.9857 -8.9465 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 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 12 14 1 15 12 13 1 16 13 15 1 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 2 23 18 22 1 24 19 23 2 25 19 24 1 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 29 30 1 34 2 31 1 35 2 32 1 36 3 33 1 37 3 34 1 38 4 35 1 39 4 36 1 40 5 37 1 41 5 38 1 42 7 39 1 43 7 40 1 44 9 41 1 45 10 42 1 46 15 43 1 47 21 44 1 48 22 45 1 49 24 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 25 50 1 54 27 51 1 55 30 52 1 56 30 53 1 57 30 54 1 @SUBSTRUCTURE 1 noname 1