@MOLECULE 50306626 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 1.2505 6.0965 -9.9866 O.2 1 noname -0.2749 2 C1 1.5895 5.3142 -9.0725 C.2 1 noname 0.0375 3 N1 0.9246 4.1646 -8.8935 N.3 1 noname -0.1344 4 N2 2.6179 5.6251 -8.2716 N.3 1 noname -0.0607 5 C2 1.2880 3.3260 -7.9137 C.2 1 noname -0.0033 6 C3 2.9129 6.9759 -7.9952 C.3 1 noname -0.0076 7 C4 2.6150 3.2696 -7.5036 C.2 1 noname -0.0222 8 C5 0.3381 2.5123 -7.3073 C.2 1 noname -0.0222 9 C6 2.9920 2.3996 -6.4872 C.2 1 noname -0.0118 10 C7 0.7151 1.6424 -6.2908 C.2 1 noname -0.0118 11 C8 2.0420 1.5860 -5.8808 C.2 1 noname -0.0184 12 C9 2.4190 0.7161 -4.8644 C.2 1 noname 0.0745 13 N3 1.4956 -0.1033 -4.2449 N.2 1 noname -0.2584 14 N4 3.7148 0.6409 -4.4427 N.2 1 noname -0.2429 15 C10 1.7687 -0.9470 -3.1866 C.2 1 noname 0.0576 16 C11 4.0595 -0.2460 -3.4687 C.2 1 noname 0.1130 17 N5 0.7148 -1.5074 -2.4598 N.3 1 noname -0.0864 18 C12 3.1435 -1.0758 -2.8331 C.2 1 noname -0.0169 19 N6 5.2568 -0.4638 -2.9115 N.3 1 noname 0.0469 20 C13 -0.5033 -0.7004 -2.2420 C.3 1 noname 0.0310 21 C14 0.9110 -2.8308 -1.8622 C.3 1 noname 0.0310 22 C15 3.8648 -1.7913 -1.8716 C.2 1 noname 0.0333 23 N7 5.1336 -1.3661 -1.9835 N.2 1 noname -0.2889 24 C16 6.4576 0.1810 -3.2724 C.3 1 noname -0.0053 25 C17 -1.3847 -1.2497 -1.0614 C.3 1 noname 0.0713 26 C18 -0.0350 -3.0758 -0.6345 C.3 1 noname 0.0713 27 C19 6.6284 1.4484 -2.4325 C.3 1 noname 0.0155 28 O2 -0.4846 -1.8144 -0.0772 O.3 1 noname -0.3721 29 C20 -2.2269 -2.4760 -1.4810 C.3 1 noname -0.0229 30 C21 -1.3527 -3.6941 -1.1078 C.3 1 noname -0.0229 31 N8 7.8735 2.1170 -2.8068 N.3 1 noname -0.3077 32 C22 8.0366 3.3281 -2.0042 C.3 1 noname -0.0136 33 C23 7.8281 2.4740 -4.2238 C.3 1 noname -0.0136 34 H1 0.1495 3.9303 -9.4972 H 1 noname 0.1384 35 H2 3.1560 4.8619 -7.8866 H 1 noname 0.1320 36 H3 2.9460 7.1272 -6.9163 H 1 noname 0.0397 37 H4 3.8799 7.2324 -8.4279 H 1 noname 0.0397 38 H5 2.1410 7.6123 -8.4279 H 1 noname 0.0397 39 H6 3.3599 3.9076 -7.9791 H 1 noname 0.0639 40 H7 -0.7025 2.5565 -7.6288 H 1 noname 0.0639 41 H8 4.0325 2.3555 -6.1656 H 1 noname 0.0630 42 H9 -0.0299 1.0044 -5.8153 H 1 noname 0.0630 43 H10 -0.1398 0.2831 -1.9442 H 1 noname 0.0462 44 H11 -1.0829 -0.8128 -3.1582 H 1 noname 0.0462 45 H12 0.6229 -3.5358 -2.6420 H 1 noname 0.0462 46 H13 1.9348 -2.8202 -1.4883 H 1 noname 0.0462 47 H14 3.5051 -2.5408 -1.1666 H 1 noname 0.0865 48 H15 7.2515 -0.5152 -3.0021 H 1 noname 0.0504 49 H16 6.3241 0.4782 -4.3126 H 1 noname 0.0504 50 H17 -1.9962 -0.4414 -0.6604 H 1 noname 0.0616 51 H18 0.5026 -3.6573 0.1144 H 1 noname 0.0616 52 H19 5.8259 2.1340 -2.7049 H 1 noname 0.0447 53 H20 6.7533 1.1405 -1.3944 H 1 noname 0.0447 54 H21 -3.1174 -2.4998 -0.8528 H 1 noname 0.0294 55 H22 -2.3260 -2.4569 -2.5664 H 1 noname 0.0294 56 H23 -1.1482 -4.2552 -2.0196 H 1 noname 0.0294 57 H24 -1.8127 -4.1910 -0.2537 H 1 noname 0.0294 58 H25 8.0019 3.0700 -0.9458 H 1 noname 0.0394 59 H26 8.9969 3.7898 -2.2342 H 1 noname 0.0394 60 H27 7.2328 4.0274 -2.2342 H 1 noname 0.0394 61 H28 7.8088 1.5661 -4.8267 H 1 noname 0.0394 62 H29 6.9313 3.0609 -4.4221 H 1 noname 0.0394 63 H30 8.7103 3.0609 -4.4791 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 29 30 1 36 31 32 1 37 31 33 1 38 3 34 1 39 4 35 1 40 6 36 1 41 6 37 1 42 6 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 10 42 1 47 20 43 1 48 20 44 1 49 21 45 1 50 21 46 1 51 22 47 1 52 24 48 1 53 24 49 1 54 25 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 32 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 33 63 1 @SUBSTRUCTURE 1 noname 1