@MOLECULE 50346970 83 90 1 SMALL USER_CHARGES @ATOM 1 O1 0.7392 2.0815 5.2454 O.2 1 noname -0.2762 2 C1 0.8226 3.0993 5.9662 C.2 1 noname 0.1014 3 N1 1.6119 3.0443 7.1102 N.3 1 noname -0.1147 4 C2 0.1145 4.2542 5.5880 C.2 1 noname 0.0510 5 C3 1.5703 4.0910 8.0656 C.2 1 noname 0.0144 6 C4 2.4567 1.9329 7.1055 C.2 1 noname -0.0169 7 C5 0.2325 5.3823 6.4200 C.2 1 noname 0.0024 8 C6 1.9931 4.0680 9.4415 C.2 1 noname 0.0165 9 C7 0.9471 5.3253 7.6377 C.2 1 noname 0.0113 10 C8 3.6014 1.9559 6.2251 C.2 1 noname -0.0310 11 C9 2.1228 0.7638 7.8709 C.2 1 noname -0.0345 12 C10 1.9211 5.2769 10.2353 C.2 1 noname 0.0401 13 C11 2.3296 2.8835 10.1348 C.2 1 noname -0.0116 14 C12 0.9517 6.4984 8.4155 C.2 1 noname 0.0094 15 C13 4.3668 0.7721 6.0586 C.2 1 noname -0.0345 16 C14 2.9180 -0.4040 7.7303 C.2 1 noname -0.0389 17 N2 1.4557 6.4245 9.6713 N.2 1 noname -0.2436 18 C15 2.2305 5.3400 11.6246 C.2 1 noname -0.0082 19 C16 2.5338 2.8468 11.5540 C.2 1 noname -0.0331 20 C17 4.0121 -0.4114 6.7917 C.2 1 noname -0.0425 21 C18 5.5077 0.7573 5.1477 C.3 1 noname 0.0030 22 C19 2.5230 4.1023 12.2564 C.2 1 noname -0.0284 23 C20 2.6439 1.5650 12.2336 C.2 1 noname -0.0129 24 C21 4.7518 -1.6390 6.5584 C.2 1 noname -0.0244 25 C22 3.4657 1.3432 13.3865 C.2 1 noname 0.0035 26 C23 1.8632 0.4506 11.7870 C.2 1 noname -0.0214 27 C24 5.1070 -2.4850 7.6707 C.2 1 noname -0.0335 28 C25 5.1211 -1.9991 5.2095 C.2 1 noname -0.0335 29 N3 3.4377 0.1439 14.0472 N.2 1 noname -0.2447 30 C26 1.8399 -0.7909 12.4461 C.2 1 noname 0.0063 31 C27 5.7930 -3.7072 7.4393 C.2 1 noname -0.0139 32 C28 5.8095 -3.2107 4.9629 C.2 1 noname -0.0139 33 C29 2.6462 -0.9043 13.6430 C.2 1 noname 0.0246 34 C30 1.0114 -1.8496 11.9784 C.2 1 noname -0.0398 35 C31 6.0915 -4.0366 6.0765 C.2 1 noname -0.0115 36 C32 2.6176 -2.1186 14.3846 C.2 1 noname -0.0164 37 C33 0.9904 -3.0483 12.7446 C.2 1 noname -0.0589 38 C34 6.6673 -5.3031 5.6449 C.2 1 noname 0.0117 39 C35 1.7881 -3.1864 13.9215 C.2 1 noname -0.0523 40 O2 7.2725 -5.4409 4.5599 O.2 1 noname -0.2962 41 N4 6.4728 -6.4073 6.6008 N.3 1 noname -0.0757 42 C36 7.4048 -7.4909 6.2739 C.3 1 noname 0.0168 43 C37 6.8476 -8.7434 7.0042 C.3 1 noname -0.0244 44 C38 8.9162 -7.1880 6.5589 C.3 1 noname -0.0244 45 C39 7.7993 -9.6046 7.9008 C.3 1 noname -0.0006 46 C40 9.4231 -7.5468 7.9814 C.3 1 noname -0.0006 47 N5 9.0349 -8.9275 8.4082 N.3 1 noname -0.3061 48 C41 9.0751 -9.0161 9.8669 C.3 1 noname -0.0133 49 H1 -0.5000 4.2741 4.6879 H 1 noname 0.0675 50 H2 -0.2381 6.3172 6.1158 H 1 noname 0.0631 51 H3 3.8860 2.8615 5.6894 H 1 noname 0.0642 52 H4 1.2726 0.7629 8.5530 H 1 noname 0.0639 53 H5 2.4352 1.9667 9.5549 H 1 noname 0.0636 54 H6 0.5699 7.4518 8.0501 H 1 noname 0.0846 55 H7 2.6918 -1.2826 8.3345 H 1 noname 0.0629 56 H8 2.2429 6.2819 12.1731 H 1 noname 0.0645 57 H9 6.4327 0.7453 5.7242 H 1 noname 0.0280 58 H10 5.4596 -0.1322 4.5195 H 1 noname 0.0280 59 H11 5.4827 1.6476 4.5195 H 1 noname 0.0280 60 H12 2.7481 4.1166 13.3228 H 1 noname 0.0629 61 H13 4.1341 2.1123 13.7737 H 1 noname 0.0846 62 H14 1.2500 0.5535 10.8918 H 1 noname 0.0636 63 H15 4.8556 -2.1990 8.6920 H 1 noname 0.0629 64 H16 4.8777 -1.3496 4.3687 H 1 noname 0.0629 65 H17 6.0761 -4.3593 8.2656 H 1 noname 0.0630 66 H18 6.1106 -3.4965 3.9551 H 1 noname 0.0630 67 H19 0.4173 -1.7466 11.0703 H 1 noname 0.0629 68 H20 3.2180 -2.2283 15.2877 H 1 noname 0.0645 69 H21 0.3535 -3.8732 12.4251 H 1 noname 0.0622 70 H22 1.7633 -4.1242 14.4766 H 1 noname 0.0623 71 H23 5.8064 -6.4195 7.3597 H 1 noname 0.1316 72 H24 7.3870 -7.5991 5.1895 H 1 noname 0.0470 73 H25 6.1023 -8.3458 7.6932 H 1 noname 0.0295 74 H26 6.5436 -9.4130 6.1997 H 1 noname 0.0295 75 H27 9.4768 -7.8351 5.8843 H 1 noname 0.0295 76 H28 9.0169 -6.1052 6.4845 H 1 noname 0.0295 77 H29 7.2334 -9.8435 8.8013 H 1 noname 0.0431 78 H30 8.1731 -10.4059 7.2635 H 1 noname 0.0431 79 H31 10.5120 -7.5553 7.9332 H 1 noname 0.0431 80 H32 8.9135 -6.8769 8.6740 H 1 noname 0.0431 81 H33 9.0834 -10.0639 10.1672 H 1 noname 0.0394 82 H34 9.9756 -8.5253 10.2361 H 1 noname 0.0394 83 H35 8.1963 -8.5253 10.2851 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 8 13 2 14 9 14 1 15 10 15 1 16 11 16 2 17 12 17 1 18 12 18 2 19 13 19 1 20 14 17 2 21 15 20 2 22 15 21 1 23 16 20 1 24 18 22 1 25 19 23 1 26 19 22 2 27 20 24 1 28 23 25 1 29 23 26 2 30 24 27 2 31 24 28 1 32 25 29 2 33 26 30 1 34 27 31 1 35 28 32 2 36 29 33 1 37 30 34 2 38 30 33 1 39 31 35 2 40 32 35 1 41 33 36 2 42 34 37 1 43 35 38 1 44 36 39 1 45 37 39 2 46 38 40 2 47 38 41 1 48 41 42 1 49 42 43 1 50 42 44 1 51 43 45 1 52 44 46 1 53 45 47 1 54 46 47 1 55 47 48 1 56 4 49 1 57 7 50 1 58 10 51 1 59 11 52 1 60 13 53 1 61 14 54 1 62 16 55 1 63 18 56 1 64 21 57 1 65 21 58 1 66 21 59 1 67 22 60 1 68 25 61 1 69 26 62 1 70 27 63 1 71 28 64 1 72 31 65 1 73 32 66 1 74 34 67 1 75 36 68 1 76 37 69 1 77 39 70 1 78 41 71 1 79 42 72 1 80 43 73 1 81 43 74 1 82 44 75 1 83 44 76 1 84 45 77 1 85 45 78 1 86 46 79 1 87 46 80 1 88 48 81 1 89 48 82 1 90 48 83 1 @SUBSTRUCTURE 1 noname 1