@MOLECULE 111753 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 2.4860 -1.2740 -2.3655 O.3 1 noname -0.3778 2 C1 1.6620 -2.0001 -3.2876 C.3 1 noname 0.0646 3 C2 1.9963 -0.0226 -2.8565 C.3 1 noname 0.0646 4 C3 0.8735 -0.7361 -3.6175 C.3 1 noname 0.0566 5 N1 -0.5073 -0.6201 -3.0681 N.3 1 noname -0.2932 6 C4 -0.7412 -1.0103 -1.6123 C.3 1 noname 0.0120 7 C5 -1.0808 0.6297 -3.6717 C.3 1 noname 0.0120 8 C6 -1.7868 -0.1786 -0.8314 C.3 1 noname 0.0174 9 C7 -1.6513 1.6134 -2.6245 C.3 1 noname 0.0174 10 N2 -2.3897 0.8212 -1.6721 N.3 1 noname -0.0883 11 C8 -3.7285 0.9870 -1.6546 C.2 1 noname 0.0564 12 N3 -4.4235 0.4034 -2.6787 N.2 1 noname -0.2403 13 C9 -4.3795 1.8002 -0.6795 C.2 1 noname 0.0229 14 C10 -5.7569 0.6039 -2.8543 C.2 1 noname 0.0410 15 C11 -3.7520 2.3421 0.3275 C.1 1 noname -0.0112 16 C12 -5.7622 2.0015 -0.8871 C.2 1 noname 0.0319 17 N4 -6.3860 1.4100 -1.9530 N.2 1 noname -0.2610 18 C13 -3.1662 2.8227 1.2438 C.1 1 noname -0.0264 19 C14 -6.5253 2.8391 0.0336 C.3 1 noname 0.0469 20 C15 -2.5337 3.3411 2.2246 C.2 1 noname -0.0258 21 C16 -6.5016 4.2883 -0.4565 C.3 1 noname -0.0597 22 C17 -1.1092 3.3642 2.2146 C.2 1 noname 0.0130 23 C18 -3.2656 3.8950 3.3245 C.2 1 noname -0.0243 24 N5 -0.4760 3.9355 3.2963 N.2 1 noname -0.2633 25 C19 -2.5806 4.4815 4.4335 C.2 1 noname -0.0315 26 C20 -1.1569 4.4813 4.3787 C.2 1 noname 0.0173 27 N6 -0.4605 5.0176 5.3902 N.3 1 noname -0.1209 28 H1 2.2589 -2.3260 -4.1394 H 1 noname 0.0583 29 H2 1.0464 -2.7187 -2.7466 H 1 noname 0.0583 30 H3 1.6012 0.5687 -2.0304 H 1 noname 0.0583 31 H4 2.7229 0.4149 -3.5412 H 1 noname 0.0583 32 H5 0.5483 -0.4698 -4.6232 H 1 noname 0.0515 33 H6 -1.1451 -2.0219 -1.6540 H 1 noname 0.0444 34 H7 0.2106 -0.8236 -1.1150 H 1 noname 0.0444 35 H8 -0.2384 1.1352 -4.1437 H 1 noname 0.0444 36 H9 -1.9251 0.2975 -4.2757 H 1 noname 0.0444 37 H10 -2.6027 -0.8467 -0.5557 H 1 noname 0.0448 38 H11 -1.2566 0.3810 -0.0608 H 1 noname 0.0448 39 H12 -0.8194 2.0537 -2.0748 H 1 noname 0.0448 40 H13 -2.3809 2.2568 -3.1164 H 1 noname 0.0448 41 H14 -6.2967 0.1397 -3.6797 H 1 noname 0.1062 42 H15 -7.5555 2.4883 -0.0258 H 1 noname 0.0329 43 H16 -5.9914 2.8040 0.9833 H 1 noname 0.0329 44 H17 -6.4906 4.9616 0.4007 H 1 noname 0.0234 45 H18 -5.6088 4.4533 -1.0596 H 1 noname 0.0234 46 H19 -7.3885 4.4824 -1.0596 H 1 noname 0.0234 47 H20 -0.5165 2.9536 1.3972 H 1 noname 0.0853 48 H21 -4.3553 3.8700 3.3175 H 1 noname 0.0637 49 H22 -3.1181 4.9084 5.2803 H 1 noname 0.0656 50 H23 0.5223 5.2197 5.2753 H 1 noname 0.1257 51 H24 -0.9185 5.2197 6.2674 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 6 8 1 9 7 9 1 10 8 10 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 2 18 14 17 2 19 15 18 3 20 16 19 1 21 16 17 1 22 18 20 1 23 19 21 1 24 20 22 2 25 20 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 2 28 1 32 2 29 1 33 3 30 1 34 3 31 1 35 4 32 1 36 6 33 1 37 6 34 1 38 7 35 1 39 7 36 1 40 8 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 14 41 1 45 19 42 1 46 19 43 1 47 21 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 23 48 1 52 25 49 1 53 27 50 1 54 27 51 1 @SUBSTRUCTURE 1 noname 1