@MOLECULE 50327431 64 69 1 SMALL USER_CHARGES @ATOM 1 O1 4.5484 9.9001 0.9806 O.2 1 noname -0.2543 2 C1 4.1769 9.9259 2.1738 C.2 1 noname 0.1210 3 N1 4.4805 11.0723 2.9181 N.3 1 noname -0.1180 4 N2 3.4934 8.8108 2.6569 N.3 1 noname -0.1233 5 C2 5.1416 12.0875 2.2895 C.2 1 noname 0.0128 6 C3 3.1774 7.8317 1.7793 C.2 1 noname -0.0025 7 C4 5.4411 13.1902 3.1369 C.2 1 noname 0.0221 8 C5 5.5626 12.1733 0.9108 C.2 1 noname -0.0159 9 C6 3.1384 6.5619 2.4228 C.2 1 noname -0.0216 10 C7 2.9367 8.0133 0.3570 C.2 1 noname -0.0216 11 N3 6.1027 14.2340 2.5690 N.2 1 noname -0.2473 12 C8 6.2519 13.2648 0.3278 C.2 1 noname -0.0194 13 C9 2.8535 5.4335 1.6314 C.2 1 noname -0.0110 14 C10 2.6656 6.8800 -0.4329 C.2 1 noname -0.0110 15 C11 6.5002 14.3089 1.2593 C.2 1 noname -0.0041 16 C12 2.6231 5.5983 0.2106 C.2 1 noname -0.0178 17 C13 2.3345 4.4620 -0.6000 C.2 1 noname 0.0803 18 N4 2.0895 4.6233 -1.9440 N.2 1 noname -0.2422 19 N5 2.2631 3.2007 -0.0748 N.2 1 noname -0.2420 20 C14 1.8463 3.5723 -2.7666 C.2 1 noname 0.0971 21 C15 2.0030 2.1286 -0.8779 C.2 1 noname 0.0973 22 N6 1.8420 2.3745 -2.1814 N.2 1 noname -0.2290 23 N7 1.5297 3.5579 -4.0951 N.3 1 noname -0.0538 24 N8 1.6268 0.8318 -0.6044 N.3 1 noname -0.0496 25 C16 0.4308 4.3758 -4.5685 C.3 1 noname 0.0296 26 C17 2.1921 2.5870 -4.9531 C.3 1 noname 0.0296 27 C18 0.3896 0.5578 0.0724 C.3 1 noname 0.0412 28 C19 1.9849 -0.3049 -1.4384 C.3 1 noname 0.0412 29 C20 -0.4153 3.6589 -5.6722 C.3 1 noname 0.0600 30 C21 1.1040 1.6090 -5.4783 C.3 1 noname 0.0600 31 C22 0.5640 -0.6657 1.0511 C.3 1 noname 0.0628 32 C23 -0.4242 0.1779 -1.1970 C.3 1 noname -0.0332 33 C24 2.2813 -1.5615 -0.5463 C.3 1 noname 0.0628 34 C25 0.6239 -0.4330 -2.1818 C.3 1 noname -0.0332 35 O2 -0.1906 2.2173 -5.7924 O.3 1 noname -0.3786 36 O3 1.1433 -1.8196 0.3449 O.3 1 noname -0.3780 37 H1 4.2271 11.1653 3.8913 H 1 noname 0.1385 38 H2 3.2314 8.7138 3.6275 H 1 noname 0.1385 39 H3 5.1711 13.2341 4.1920 H 1 noname 0.0856 40 H4 5.3394 11.3366 0.2488 H 1 noname 0.0640 41 H5 3.3216 6.4566 3.4921 H 1 noname 0.0639 42 H6 2.9595 8.9954 -0.1153 H 1 noname 0.0639 43 H7 6.5565 13.2975 -0.7183 H 1 noname 0.0639 44 H8 2.8122 4.4541 2.1081 H 1 noname 0.0630 45 H9 2.4949 6.9908 -1.5038 H 1 noname 0.0630 46 H10 7.0230 15.2149 0.9530 H 1 noname 0.0839 47 H11 -0.2107 4.5084 -3.6973 H 1 noname 0.0459 48 H12 0.9082 5.2401 -5.0303 H 1 noname 0.0459 49 H13 2.5835 3.1499 -5.8005 H 1 noname 0.0459 50 H14 2.8715 2.0285 -4.3092 H 1 noname 0.0459 51 H15 0.0172 1.3861 0.6752 H 1 noname 0.0496 52 H16 2.8726 -0.1502 -2.0517 H 1 noname 0.0496 53 H17 -1.4601 3.7427 -5.3731 H 1 noname 0.0580 54 H18 -0.0890 4.0613 -6.6312 H 1 noname 0.0580 55 H19 1.4615 1.2286 -6.4352 H 1 noname 0.0580 56 H20 0.8859 0.9178 -4.6642 H 1 noname 0.0580 57 H21 1.3040 -0.3874 1.8014 H 1 noname 0.0583 58 H22 -0.4305 -0.9879 1.3597 H 1 noname 0.0583 59 H23 -1.1204 -0.6132 -0.9187 H 1 noname 0.0284 60 H24 -0.7974 1.1018 -1.6389 H 1 noname 0.0284 61 H25 2.3411 -2.4301 -1.2021 H 1 noname 0.0583 62 H26 3.1161 -1.3158 0.1101 H 1 noname 0.0583 63 H27 0.6661 0.2062 -3.0637 H 1 noname 0.0284 64 H28 0.4028 -1.4950 -2.2885 H 1 noname 0.0284 @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 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 23 25 1 28 23 26 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 35 1 39 31 36 1 40 32 34 1 41 33 36 1 42 3 37 1 43 4 38 1 44 7 39 1 45 8 40 1 46 9 41 1 47 10 42 1 48 12 43 1 49 13 44 1 50 14 45 1 51 15 46 1 52 25 47 1 53 25 48 1 54 26 49 1 55 26 50 1 56 27 51 1 57 28 52 1 58 29 53 1 59 29 54 1 60 30 55 1 61 30 56 1 62 31 57 1 63 31 58 1 64 32 59 1 65 32 60 1 66 33 61 1 67 33 62 1 68 34 63 1 69 34 64 1 @SUBSTRUCTURE 1 noname 1