@MOLECULE 50343784 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 6.5640 -2.9996 9.4668 O.2 1 noname -0.2747 2 C1 6.0601 -2.5357 8.4211 C.2 1 noname 0.0382 3 N1 4.7493 -2.6843 8.1859 N.3 1 noname -0.1343 4 N2 6.8307 -1.8899 7.5353 N.3 1 noname -0.0587 5 C2 4.2091 -2.1870 7.0650 C.2 1 noname -0.0036 6 C3 7.9682 -1.1819 7.9746 C.3 1 noname 0.0011 7 C4 5.0282 -2.1049 5.8937 C.2 1 noname -0.0223 8 C5 2.8419 -1.7644 7.0985 C.2 1 noname -0.0223 9 C6 8.6657 -0.5412 6.7730 C.3 1 noname -0.0521 10 C7 4.4449 -1.5688 4.7019 C.2 1 noname -0.0121 11 C8 2.2790 -1.2318 5.8966 C.2 1 noname -0.0121 12 C9 3.0846 -1.1302 4.6959 C.2 1 noname -0.0185 13 C10 2.5596 -0.5962 3.4890 C.2 1 noname 0.0741 14 N3 1.2968 -0.1430 3.4879 N.2 1 noname -0.2279 15 N4 3.2483 -0.4920 2.3190 N.2 1 noname -0.2405 16 C11 0.6608 0.3321 2.4016 C.2 1 noname 0.0586 17 C12 2.6772 0.0452 1.2006 C.2 1 noname 0.0443 18 N5 -0.6189 0.5805 2.5996 N.3 1 noname -0.0871 19 C13 1.3577 0.4361 1.1897 C.2 1 noname 0.0162 20 C14 3.2922 0.3928 -0.0720 C.3 1 noname 0.1105 21 C15 -1.0164 1.9036 3.0186 C.3 1 noname 0.0365 22 C16 -1.3979 -0.6279 2.6654 C.3 1 noname 0.0284 23 C17 0.9605 0.9252 -0.1193 C.3 1 noname 0.0781 24 O2 2.2299 1.0558 -0.8084 O.3 1 noname -0.3639 25 C18 4.4570 1.3726 0.1827 C.3 1 noname 0.0053 26 C19 3.8186 -0.8339 -0.8402 C.3 1 noname -0.0299 27 C20 -2.2747 1.8055 3.9163 C.3 1 noname 0.0625 28 C21 -1.3334 2.7548 1.7874 C.3 1 noname -0.0469 29 C22 -1.9061 -0.6790 4.1353 C.3 1 noname 0.0599 30 C23 3.9218 2.6365 0.8587 C.3 1 noname 0.0494 31 O3 -2.4163 0.5797 4.6864 O.3 1 noname -0.3783 32 O4 4.9935 3.5380 1.0931 O.3 1 noname -0.3844 33 C24 4.4968 4.7110 1.7205 C.3 1 noname 0.0356 34 H1 4.1684 -3.1711 8.8536 H 1 noname 0.1384 35 H2 6.5615 -1.9354 6.5629 H 1 noname 0.1323 36 H3 7.5838 -0.3838 8.6097 H 1 noname 0.0430 37 H4 8.6347 -1.9370 8.3915 H 1 noname 0.0430 38 H5 6.0651 -2.4406 5.9089 H 1 noname 0.0639 39 H6 2.2489 -1.8455 8.0094 H 1 noname 0.0639 40 H7 9.0474 -1.3223 6.1155 H 1 noname 0.0243 41 H8 7.9536 0.0775 6.2270 H 1 noname 0.0243 42 H9 9.4930 0.0775 7.1205 H 1 noname 0.0243 43 H10 5.0409 -1.4941 3.7923 H 1 noname 0.0630 44 H11 1.2393 -0.9044 5.8956 H 1 noname 0.0630 45 H12 -0.1658 2.3152 3.5620 H 1 noname 0.0492 46 H13 -2.2494 -0.4872 1.9996 H 1 noname 0.0459 47 H14 -0.7069 -1.4544 2.4993 H 1 noname 0.0459 48 H15 0.3835 0.1442 -0.6145 H 1 noname 0.0620 49 H16 0.5361 1.9216 0.0033 H 1 noname 0.0620 50 H17 5.1236 0.8936 0.8999 H 1 noname 0.0323 51 H18 4.8348 1.6770 -0.7934 H 1 noname 0.0323 52 H19 4.1450 -1.5943 -0.1307 H 1 noname 0.0264 53 H20 3.0239 -1.2387 -1.4667 H 1 noname 0.0264 54 H21 4.6596 -0.5368 -1.4667 H 1 noname 0.0264 55 H22 -2.1788 2.5842 4.6730 H 1 noname 0.0582 56 H23 -3.1350 1.7989 3.2471 H 1 noname 0.0582 57 H24 -1.5512 2.1029 0.9413 H 1 noname 0.0247 58 H25 -2.1992 3.3839 1.9937 H 1 noname 0.0247 59 H26 -0.4755 3.3839 1.5499 H 1 noname 0.0247 60 H27 -2.7714 -1.3418 4.1413 H 1 noname 0.0580 61 H28 -1.0394 -0.9086 4.7552 H 1 noname 0.0580 62 H29 3.2638 3.1440 0.1532 H 1 noname 0.0567 63 H30 3.5526 2.3605 1.8465 H 1 noname 0.0567 64 H31 4.5467 4.5930 2.8029 H 1 noname 0.0529 65 H32 5.1006 5.5673 1.4201 H 1 noname 0.0529 66 H33 3.4616 4.8732 1.4201 H 1 noname 0.0529 @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 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 20 17 1 21 17 19 1 22 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 27 1 29 21 28 1 30 22 29 1 31 23 24 1 32 25 30 1 33 27 31 1 34 29 31 1 35 30 32 1 36 32 33 1 37 3 34 1 38 4 35 1 39 6 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 9 42 1 46 10 43 1 47 11 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 28 59 1 63 29 60 1 64 29 61 1 65 30 62 1 66 30 63 1 67 33 64 1 68 33 65 1 69 33 66 1 @SUBSTRUCTURE 1 noname 1