@MOLECULE 50316277 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.5346 -2.8810 0.9514 O.3 1 noname -0.3786 2 C1 2.2229 -1.9678 -0.1497 C.3 1 noname 0.0599 3 C2 1.6528 -2.9900 2.1123 C.3 1 noname 0.0599 4 C3 0.7102 -1.6021 -0.3578 C.3 1 noname 0.0281 5 C4 0.2833 -2.2489 2.0261 C.3 1 noname 0.0281 6 N1 -0.1387 -2.2020 0.6501 N.3 1 noname -0.0865 7 C5 -1.3128 -2.8299 0.3557 C.2 1 noname 0.0619 8 N2 -1.3067 -4.1916 0.3251 N.2 1 noname -0.2453 9 C6 -2.5632 -2.1885 0.1999 C.2 1 noname -0.0052 10 C7 -2.4267 -4.9491 0.1852 C.2 1 noname 0.0849 11 C8 -3.6971 -2.9769 0.0608 C.2 1 noname 0.1172 12 C9 -3.0017 -0.8650 0.1768 C.2 1 noname 0.0382 13 N3 -3.6288 -4.3293 0.0626 N.2 1 noname -0.2285 14 C10 -2.3279 -6.3439 0.1755 C.2 1 noname 0.0003 15 N4 -4.7566 -2.1655 -0.0544 N.3 1 noname 0.0598 16 N5 -4.3422 -0.9330 0.0138 N.2 1 noname -0.2780 17 N6 -3.4818 -7.1055 0.0357 N.2 1 noname -0.2236 18 C11 -1.0493 -6.9660 0.3059 C.2 1 noname 0.0059 19 C12 -6.0285 -2.5563 -0.2129 C.2 1 noname -0.0133 20 C13 -3.4676 -8.4852 0.0142 C.2 1 noname -0.0046 21 C14 -1.0038 -8.3874 0.2871 C.2 1 noname -0.0387 22 C15 -7.0388 -1.6077 -0.3201 C.2 1 noname -0.0417 23 C16 -6.3375 -3.9103 -0.2702 C.2 1 noname -0.0417 24 C17 -2.2054 -9.1490 0.1421 C.2 1 noname 0.0109 25 C18 -8.3581 -2.0131 -0.4845 C.2 1 noname -0.0583 26 C19 -7.6569 -4.3157 -0.4346 C.2 1 noname -0.0583 27 N7 -2.1500 -10.4878 0.1258 N.3 1 noname -0.1447 28 C20 -8.6672 -3.3671 -0.5418 C.2 1 noname -0.0775 29 H1 2.7314 -1.0444 0.1278 H 1 noname 0.0580 30 H2 2.5359 -2.5166 -1.0379 H 1 noname 0.0580 31 H3 1.4258 -4.0546 2.1684 H 1 noname 0.0580 32 H4 2.2150 -2.5097 2.9130 H 1 noname 0.0580 33 H5 0.6052 -0.5280 -0.2045 H 1 noname 0.0459 34 H6 0.3867 -2.0529 -1.2960 H 1 noname 0.0459 35 H7 -0.4643 -2.8536 2.5395 H 1 noname 0.0459 36 H8 0.4388 -1.2105 2.3187 H 1 noname 0.0459 37 H9 -2.4109 0.0464 0.2685 H 1 noname 0.0865 38 H10 -0.1394 -6.3762 0.4159 H 1 noname 0.0647 39 H11 -4.4080 -9.0247 -0.0984 H 1 noname 0.0856 40 H12 -0.0442 -8.8951 0.3843 H 1 noname 0.0640 41 H13 -6.7964 -0.5459 -0.2751 H 1 noname 0.0643 42 H14 -5.5453 -4.6542 -0.1861 H 1 noname 0.0643 43 H15 -9.1504 -1.2692 -0.5686 H 1 noname 0.0623 44 H16 -7.8992 -5.3775 -0.4796 H 1 noname 0.0623 45 H17 -3.0030 -11.0285 0.1196 H 1 noname 0.1243 46 H18 -1.2552 -10.9561 0.1196 H 1 noname 0.1243 47 H19 -9.7018 -3.6850 -0.6708 H 1 noname 0.0622 @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 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 2 25 19 23 1 26 20 24 2 27 21 24 1 28 22 25 1 29 23 26 2 30 24 27 1 31 25 28 2 32 26 28 1 33 2 29 1 34 2 30 1 35 3 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 12 37 1 42 18 38 1 43 20 39 1 44 21 40 1 45 22 41 1 46 23 42 1 47 25 43 1 48 26 44 1 49 27 45 1 50 27 46 1 51 28 47 1 @SUBSTRUCTURE 1 noname 1