@MOLECULE 125391 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 4.1569 -6.3450 -0.4396 O.3 1 noname -0.2487 2 C1 3.8641 -5.0399 -0.6227 C.2 1 noname 0.0326 3 C2 3.1222 -6.9612 0.3129 C.3 1 noname 0.0440 4 N1 4.2967 -4.1157 0.3052 N.2 1 noname -0.2277 5 C3 3.1166 -4.6495 -1.7678 C.2 1 noname 0.0028 6 C4 4.0437 -2.7599 0.1995 C.2 1 noname 0.0077 7 C5 2.8622 -3.2555 -1.8670 C.2 1 noname -0.0265 8 C6 3.2976 -2.2795 -0.9227 C.2 1 noname -0.0101 9 N2 3.0726 -0.9268 -0.9845 N.3 1 noname 0.0131 10 C7 2.5185 0.1440 -1.6551 C.2 1 noname 0.0633 11 N3 2.8597 1.1879 -0.8351 N.2 1 noname -0.2456 12 C8 1.7494 0.3868 -2.8683 C.2 1 noname 0.0130 13 C9 2.5013 2.4802 -1.0524 C.2 1 noname 0.0174 14 C10 1.2517 -0.4812 -3.8909 C.2 1 noname 0.0827 15 C11 1.4118 1.7586 -3.0843 C.2 1 noname 0.0031 16 C12 1.7514 2.7802 -2.2047 C.2 1 noname -0.0294 17 N4 0.5293 0.0044 -4.9710 N.2 1 noname -0.2172 18 N5 1.4615 -1.8253 -3.8520 N.2 1 noname -0.2386 19 C13 1.3746 4.1455 -2.5238 C.3 1 noname 0.0251 20 C14 0.0452 -0.7961 -5.9549 C.2 1 noname 0.0964 21 C15 0.9920 -2.6615 -4.8203 C.2 1 noname 0.0686 22 N6 2.4383 4.7270 -3.4236 N.3 1 noname -0.2958 23 N7 0.2885 -2.1304 -5.8604 N.2 1 noname -0.2274 24 N8 -0.6482 -0.2888 -6.9833 N.3 1 noname -0.0771 25 C16 1.2376 -4.0987 -4.7453 C.3 1 noname 0.0696 26 C17 2.2063 6.1680 -3.5750 C.3 1 noname 0.0151 27 C18 3.7023 5.0101 -2.7038 C.3 1 noname 0.0151 28 C19 3.5032 6.5153 -2.8430 C.3 1 noname 0.0298 29 N9 3.1866 7.0880 -1.5356 N.3 1 noname -0.3254 30 H1 3.3254 -6.8402 1.3769 H 1 noname 0.0535 31 H2 2.1682 -6.4935 0.0697 H 1 noname 0.0535 32 H3 3.0790 -8.0228 0.0697 H 1 noname 0.0535 33 H4 2.7656 -5.3640 -2.5124 H 1 noname 0.0667 34 H5 4.4198 -2.0924 0.9748 H 1 noname 0.0857 35 H6 2.2920 -2.9101 -2.7294 H 1 noname 0.0641 36 H7 3.5174 -0.5459 -0.1616 H 1 noname 0.1358 37 H8 2.8021 3.2426 -0.3339 H 1 noname 0.0843 38 H9 0.8588 2.0445 -3.9791 H 1 noname 0.0635 39 H10 0.4509 4.0838 -3.0991 H 1 noname 0.0481 40 H11 1.3959 4.6985 -1.5848 H 1 noname 0.0481 41 H12 -1.6347 -0.0976 -6.8818 H 1 noname 0.1273 42 H13 -0.1843 -0.0976 -7.8598 H 1 noname 0.1273 43 H14 1.2898 -4.4043 -3.7003 H 1 noname 0.0312 44 H15 0.4259 -4.6324 -5.2398 H 1 noname 0.0312 45 H16 2.1804 -4.3325 -5.2398 H 1 noname 0.0312 46 H17 2.2713 6.4439 -4.6275 H 1 noname 0.0447 47 H18 1.3389 6.4661 -2.9860 H 1 noname 0.0447 48 H19 3.6143 4.7052 -1.6610 H 1 noname 0.0447 49 H20 4.5531 4.6779 -3.2988 H 1 noname 0.0447 50 H21 4.2601 7.2002 -3.2254 H 1 noname 0.0489 51 H22 3.9274 7.2858 -0.8781 H 1 noname 0.1187 52 H23 2.2271 7.2858 -1.2899 H 1 noname 0.1187 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 1 27 21 23 1 28 22 26 1 29 22 27 1 30 26 28 1 31 27 28 1 32 28 29 1 33 3 30 1 34 3 31 1 35 3 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 9 36 1 40 13 37 1 41 15 38 1 42 19 39 1 43 19 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 @SUBSTRUCTURE 1 noname 1