@MOLECULE 174622 56 60 1 SMALL USER_CHARGES @ATOM 1 I1 2.8464 2.4917 2.5328 I 1 noname -0.0025 2 C1 3.5099 0.9802 1.3171 C.2 1 noname 0.0081 3 N1 4.2693 -0.0480 1.7030 N.2 1 noname -0.2107 4 N2 3.2474 0.8634 -0.0125 N.3 1 noname 0.0085 5 C2 4.5140 -0.8104 0.6299 C.2 1 noname 0.0221 6 C3 2.3674 1.5916 -0.7580 C.2 1 noname 0.1063 7 C4 3.8814 -0.2271 -0.4591 C.2 1 noname -0.0456 8 N3 2.2893 1.6557 -2.1249 N.2 1 noname -0.2188 9 N4 1.3727 2.1691 -0.0668 N.2 1 noname -0.2254 10 C5 1.2250 2.2098 -2.7789 C.2 1 noname 0.0535 11 C6 0.2989 2.7510 -0.6295 C.2 1 noname 0.0590 12 N5 1.1443 2.1869 -4.1435 N.2 1 noname -0.2037 13 C7 0.1426 2.7593 -2.0270 C.2 1 noname -0.0074 14 N6 -0.4973 3.3409 0.2372 N.3 1 noname -0.0849 15 C8 0.0542 2.6406 -4.8467 C.2 1 noname 0.0302 16 C9 -0.9958 3.2508 -2.7360 C.2 1 noname -0.0131 17 C10 -1.6059 2.6386 0.8125 C.3 1 noname 0.0365 18 C11 -0.0149 4.5997 0.7039 C.3 1 noname 0.0284 19 C12 0.0362 2.5670 -6.2347 C.2 1 noname -0.0382 20 C13 -1.0573 3.1868 -4.1426 C.2 1 noname -0.0099 21 C14 -1.8734 3.0735 2.2949 C.3 1 noname 0.0625 22 C15 -1.3370 1.1332 0.7634 C.3 1 noname -0.0469 23 C16 0.2716 4.4418 2.2349 C.3 1 noname 0.0599 24 C17 0.7280 1.5524 -6.8859 C.2 1 noname -0.0113 25 C18 -0.6737 3.5080 -6.9714 C.2 1 noname -0.0221 26 O1 -0.7299 3.6779 2.9872 O.3 1 noname -0.3783 27 C19 0.7100 1.4789 -8.2738 C.2 1 noname -0.0052 28 C20 -0.6916 3.4345 -8.3593 C.2 1 noname -0.0188 29 C21 0.0002 2.4199 -9.0106 C.2 1 noname 0.0214 30 C22 1.4367 0.4132 -8.9579 C.3 1 noname 0.0708 31 O2 -0.0173 2.3484 -10.3585 O.3 1 noname -0.2736 32 O3 0.5274 -0.3646 -9.7224 O.3 1 noname -0.3914 33 C23 1.0649 3.1011 -10.8865 C.3 1 noname 0.0423 34 H1 5.1093 -1.7234 0.6406 H 1 noname 0.0853 35 H2 3.8824 -0.5690 -1.4941 H 1 noname 0.0813 36 H3 -1.8354 3.6838 -2.1922 H 1 noname 0.0632 37 H4 -2.4402 2.9152 0.1679 H 1 noname 0.0492 38 H5 0.9294 4.7654 0.1855 H 1 noname 0.0459 39 H6 -0.8395 5.3001 0.5716 H 1 noname 0.0459 40 H7 -1.9391 3.5494 -4.6708 H 1 noname 0.0645 41 H8 -2.6163 3.8704 2.2605 H 1 noname 0.0582 42 H9 -2.0763 2.1631 2.8589 H 1 noname 0.0582 43 H10 -1.2673 0.7432 1.7788 H 1 noname 0.0247 44 H11 -2.1522 0.6355 0.2381 H 1 noname 0.0247 45 H12 -0.3999 0.9485 0.2381 H 1 noname 0.0247 46 H13 1.1823 3.8498 2.3249 H 1 noname 0.0580 47 H14 0.2261 5.4411 2.6679 H 1 noname 0.0580 48 H15 1.2847 0.8145 -6.3082 H 1 noname 0.0634 49 H16 -1.2162 4.3036 -6.4607 H 1 noname 0.0630 50 H17 -1.2483 4.1724 -8.9370 H 1 noname 0.0650 51 H18 2.1094 0.8876 -9.6724 H 1 noname 0.0615 52 H19 1.8363 -0.2498 -8.1905 H 1 noname 0.0615 53 H20 -0.0479 -0.8566 -9.1321 H 1 noname 0.2105 54 H21 1.6555 3.5118 -10.0676 H 1 noname 0.0535 55 H22 1.6931 2.4539 -11.4986 H 1 noname 0.0535 56 H23 0.6769 3.9152 -11.4986 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 7 2 8 6 8 2 9 6 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 10 13 1 14 11 14 1 15 11 13 1 16 12 15 1 17 13 16 2 18 17 14 1 19 14 18 1 20 15 19 1 21 15 20 2 22 16 20 1 23 17 21 1 24 17 22 1 25 18 23 1 26 19 24 2 27 19 25 1 28 21 26 1 29 23 26 1 30 24 27 1 31 25 28 2 32 27 29 2 33 27 30 1 34 28 29 1 35 29 31 1 36 30 32 1 37 31 33 1 38 5 34 1 39 7 35 1 40 16 36 1 41 17 37 1 42 18 38 1 43 18 39 1 44 20 40 1 45 21 41 1 46 21 42 1 47 22 43 1 48 22 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 24 48 1 53 25 49 1 54 28 50 1 55 30 51 1 56 30 52 1 57 32 53 1 58 33 54 1 59 33 55 1 60 33 56 1 @SUBSTRUCTURE 1 noname 1