@MOLECULE 111643 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 5.9102 -4.8411 2.3976 O.3 1 noname -0.3962 2 C1 4.5816 -4.3475 2.4847 C.3 1 noname 0.0434 3 C2 4.4396 -3.4837 3.7395 C.3 1 noname -0.0269 4 C3 3.0080 -2.9519 3.8332 C.3 1 noname -0.0368 5 C4 2.0094 -4.1536 3.9116 C.3 1 noname -0.0370 6 C5 2.9381 -1.8332 4.9232 C.3 1 noname -0.0370 7 C6 0.7479 -3.9415 4.8216 C.3 1 noname 0.0048 8 C7 1.9542 -2.1409 6.0877 C.3 1 noname 0.0048 9 N1 0.7252 -2.7036 5.5799 N.3 1 noname -0.0900 10 C8 -0.3967 -1.9338 5.7131 C.2 1 noname 0.0559 11 N2 -0.4929 -0.8616 4.8605 N.2 1 noname -0.2414 12 C9 -1.3693 -2.1395 6.7388 C.2 1 noname 0.0211 13 C10 -1.4744 0.0765 4.9639 C.2 1 noname 0.0406 14 C11 -1.3326 -3.1578 7.5525 C.1 1 noname -0.0116 15 C12 -2.3798 -1.1506 6.8353 C.2 1 noname 0.0305 16 N3 -2.3872 -0.0970 5.9626 N.2 1 noname -0.2628 17 C13 -1.2866 -4.0960 8.2806 C.1 1 noname -0.0264 18 C14 -3.4106 -1.2559 7.8638 C.3 1 noname 0.0410 19 C15 -1.2343 -5.1055 9.0611 C.2 1 noname -0.0258 20 C16 -0.2688 -6.1273 8.8311 C.2 1 noname 0.0130 21 C17 -2.1472 -5.1986 10.1596 C.2 1 noname -0.0243 22 N4 -0.2534 -7.1945 9.7015 N.2 1 noname -0.2633 23 C18 -2.1077 -6.3179 11.0464 C.2 1 noname -0.0315 24 C19 -1.1253 -7.3140 10.7760 C.2 1 noname 0.0173 25 N5 -1.0409 -8.3871 11.5741 N.3 1 noname -0.1209 26 H1 6.2616 -4.9716 3.2814 H 1 noname 0.2100 27 H2 4.4532 -3.7032 1.6149 H 1 noname 0.0563 28 H3 3.9516 -5.2284 2.6081 H 1 noname 0.0563 29 H4 4.5866 -4.1439 4.5942 H 1 noname 0.0293 30 H5 5.0882 -2.6187 3.6011 H 1 noname 0.0293 31 H6 2.7014 -2.4324 2.9254 H 1 noname 0.0304 32 H7 1.6209 -4.2710 2.9000 H 1 noname 0.0282 33 H8 2.5703 -4.9637 4.3775 H 1 noname 0.0282 34 H9 3.9286 -1.7962 5.3765 H 1 noname 0.0282 35 H10 2.5349 -0.9533 4.4218 H 1 noname 0.0282 36 H11 -0.1132 -3.8582 4.1585 H 1 noname 0.0435 37 H12 0.7731 -4.7170 5.5872 H 1 noname 0.0435 38 H13 2.3969 -2.9267 6.6997 H 1 noname 0.0435 39 H14 1.6679 -1.1924 6.5421 H 1 noname 0.0435 40 H15 -1.5267 0.9244 4.2810 H 1 noname 0.1062 41 H16 -2.9470 -1.2085 8.8491 H 1 noname 0.0296 42 H17 -4.1177 -0.4335 7.7551 H 1 noname 0.0296 43 H18 -3.9368 -2.2042 7.7551 H 1 noname 0.0296 44 H19 0.4433 -6.0934 8.0065 H 1 noname 0.0853 45 H20 -2.8803 -4.4086 10.3226 H 1 noname 0.0637 46 H21 -2.7939 -6.4076 11.8885 H 1 noname 0.0656 47 H22 -1.8811 -8.8600 11.8749 H 1 noname 0.1257 48 H23 -0.1371 -8.7229 11.8749 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 3 18 15 18 1 19 15 16 1 20 17 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 1 26 1 29 2 27 1 30 2 28 1 31 3 29 1 32 3 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 8 38 1 41 8 39 1 42 13 40 1 43 18 41 1 44 18 42 1 45 18 43 1 46 20 44 1 47 21 45 1 48 23 46 1 49 25 47 1 50 25 48 1 @SUBSTRUCTURE 1 noname 1