@MOLECULE 111668 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 5.7856 -4.6507 2.3257 O.3 1 noname -0.3832 2 C1 4.4407 -4.2132 2.4531 C.3 1 noname 0.0590 3 C2 5.9145 -5.4513 1.1600 C.3 1 noname 0.0356 4 C3 4.3017 -3.3506 3.7090 C.3 1 noname 0.0219 5 N1 2.9170 -2.9002 3.8402 N.3 1 noname -0.2984 6 C4 2.0110 -4.0927 3.9492 C.3 1 noname 0.0116 7 C5 2.8432 -1.8001 4.8575 C.3 1 noname 0.0116 8 C6 0.6740 -3.8740 4.7369 C.3 1 noname 0.0174 9 C7 1.8204 -2.0213 6.0118 C.3 1 noname 0.0174 10 N2 0.6310 -2.6201 5.4614 N.3 1 noname -0.0883 11 C8 -0.4915 -1.8547 5.5138 C.2 1 noname 0.0564 12 N3 -0.5469 -0.8243 4.6109 N.2 1 noname -0.2403 13 C9 -1.5032 -2.0326 6.5077 C.2 1 noname 0.0229 14 C10 -1.5373 0.1055 4.6355 C.2 1 noname 0.0410 15 C11 -1.4932 -3.0183 7.3656 C.1 1 noname -0.0112 16 C12 -2.5180 -1.0497 6.5185 C.2 1 noname 0.0319 17 N4 -2.4908 -0.0340 5.5994 N.2 1 noname -0.2610 18 C13 -1.4711 -3.9267 8.1341 C.1 1 noname -0.0264 19 C14 -3.5918 -1.1162 7.5055 C.3 1 noname 0.0469 20 C15 -1.4438 -4.9035 8.9570 C.2 1 noname -0.0258 21 C16 -3.1820 -0.3390 8.7581 C.3 1 noname -0.0597 22 C17 -0.4622 -5.9253 8.8096 C.2 1 noname 0.0130 23 C18 -2.4026 -4.9592 10.0203 C.2 1 noname -0.0243 24 N5 -0.4763 -6.9556 9.7233 N.2 1 noname -0.2633 25 C19 -2.3924 -6.0415 10.9538 C.2 1 noname -0.0315 26 C20 -1.3929 -7.0389 10.7661 C.2 1 noname 0.0173 27 N6 -1.3346 -8.0776 11.6106 N.3 1 noname -0.1209 28 H1 4.2579 -3.5788 1.5858 H 1 noname 0.0579 29 H2 3.8527 -5.1194 2.5990 H 1 noname 0.0579 30 H3 5.8838 -6.5049 1.4376 H 1 noname 0.0529 31 H4 5.0948 -5.2317 0.4760 H 1 noname 0.0529 32 H5 6.8640 -5.2317 0.6717 H 1 noname 0.0529 33 H6 4.4920 -3.9909 4.5704 H 1 noname 0.0454 34 H7 4.8971 -2.4503 3.5571 H 1 noname 0.0454 35 H8 1.7253 -4.3125 2.9205 H 1 noname 0.0444 36 H9 2.5860 -4.8200 4.5224 H 1 noname 0.0444 37 H10 3.8289 -1.7864 5.3226 H 1 noname 0.0444 38 H11 2.4911 -0.9315 4.3011 H 1 noname 0.0444 39 H12 -0.1270 -3.7907 4.0023 H 1 noname 0.0448 40 H13 0.6244 -4.6378 5.5129 H 1 noname 0.0448 41 H14 2.2327 -2.7626 6.6964 H 1 noname 0.0448 42 H15 1.5117 -1.0455 6.3867 H 1 noname 0.0448 43 H16 -1.5654 0.9241 3.9164 H 1 noname 0.1062 44 H17 -4.4410 -0.5982 7.0598 H 1 noname 0.0329 45 H18 -3.6788 -2.1665 7.7835 H 1 noname 0.0329 46 H19 -2.9224 -1.0396 9.5517 H 1 noname 0.0234 47 H20 -2.3200 0.2882 8.5307 H 1 noname 0.0234 48 H21 -4.0117 0.2882 9.0842 H 1 noname 0.0234 49 H22 0.2836 -5.9190 8.0147 H 1 noname 0.0853 50 H23 -3.1476 -4.1698 10.1200 H 1 noname 0.0637 51 H24 -3.1125 -6.1032 11.7697 H 1 noname 0.0656 52 H25 -2.1859 -8.5181 11.9289 H 1 noname 0.1257 53 H26 -0.4393 -8.4201 11.9289 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 3 19 16 19 1 20 16 17 1 21 18 20 1 22 19 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 2 28 1 31 2 29 1 32 3 30 1 33 3 31 1 34 3 32 1 35 4 33 1 36 4 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 9 41 1 44 9 42 1 45 14 43 1 46 19 44 1 47 19 45 1 48 21 46 1 49 21 47 1 50 21 48 1 51 22 49 1 52 23 50 1 53 25 51 1 54 27 52 1 55 27 53 1 @SUBSTRUCTURE 1 noname 1