@MOLECULE 50343760 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 9.3756 2.4511 0.7983 O.2 1 noname -0.2747 2 C1 8.1732 2.3027 0.4906 C.2 1 noname 0.0382 3 N1 7.5659 3.2042 -0.2931 N.3 1 noname -0.1345 4 N2 7.4914 1.2421 0.9444 N.3 1 noname -0.0587 5 C2 6.2769 3.0451 -0.6230 C.2 1 noname -0.0051 6 C3 7.8310 0.6638 2.1847 C.3 1 noname 0.0011 7 C4 5.7564 1.7087 -0.7190 C.2 1 noname -0.0225 8 C5 5.4858 4.2158 -0.8626 C.2 1 noname -0.0225 9 C6 6.9059 -0.5221 2.4648 C.3 1 noname -0.0521 10 C7 4.3781 1.5419 -1.0694 C.2 1 noname -0.0137 11 C8 4.1098 4.0300 -1.2117 C.2 1 noname -0.0137 12 C9 3.5492 2.6923 -1.3168 C.2 1 noname -0.0187 13 C10 2.1807 2.4997 -1.6850 C.2 1 noname 0.0512 14 N3 1.4321 3.5853 -1.9561 N.2 1 noname -0.2370 15 N4 1.5533 1.2856 -1.7918 N.2 1 noname -0.2573 16 C11 0.1267 3.5647 -2.3022 C.2 1 noname 0.0656 17 C12 0.2652 1.1613 -2.1941 C.2 1 noname 0.0420 18 N5 -0.4718 4.7921 -2.3322 N.3 1 noname -0.0809 19 C13 -0.5070 2.3180 -2.4918 C.2 1 noname 0.0296 20 C14 -0.3842 -0.1449 -2.4376 C.3 1 noname 0.0556 21 C15 -0.6836 5.5351 -3.5654 C.3 1 noname 0.0282 22 C16 -0.7355 5.4161 -1.0465 C.3 1 noname 0.0282 23 O2 -1.8100 2.1948 -2.9577 O.3 1 noname -0.2590 24 C17 -1.1479 -0.1442 -3.7944 C.3 1 noname -0.0234 25 C18 -0.2969 7.0540 -3.4355 C.3 1 noname 0.0599 26 C19 0.0857 6.7479 -0.9177 C.3 1 noname 0.0599 27 C20 -1.9749 1.1705 -3.9853 C.3 1 noname 0.0540 28 O3 0.3620 7.4240 -2.1864 O.3 1 noname -0.3786 29 H1 8.0798 4.0036 -0.6352 H 1 noname 0.1384 30 H2 6.7419 0.8882 0.3672 H 1 noname 0.1323 31 H3 8.8439 0.2819 2.0572 H 1 noname 0.0430 32 H4 7.6289 1.4353 2.9277 H 1 noname 0.0430 33 H5 6.3912 0.8429 -0.5306 H 1 noname 0.0639 34 H6 5.9162 5.2140 -0.7819 H 1 noname 0.0639 35 H7 6.8019 -0.6554 3.5416 H 1 noname 0.0243 36 H8 5.9266 -0.3305 2.0262 H 1 noname 0.0243 37 H9 7.3300 -1.4254 2.0262 H 1 noname 0.0243 38 H10 3.9596 0.5385 -1.1479 H 1 noname 0.0630 39 H11 3.4892 4.9066 -1.3975 H 1 noname 0.0630 40 H12 0.4303 -0.8642 -2.5232 H 1 noname 0.0334 41 H13 -1.1264 -0.2535 -1.6467 H 1 noname 0.0334 42 H14 0.0032 5.0821 -4.2804 H 1 noname 0.0459 43 H15 -1.7591 5.4842 -3.7354 H 1 noname 0.0459 44 H16 -1.7945 5.6739 -1.0638 H 1 noname 0.0459 45 H17 -0.3575 4.7142 -0.3032 H 1 noname 0.0459 46 H18 -0.3857 -0.1452 -4.5736 H 1 noname 0.0294 47 H19 -1.8708 -0.9580 -3.7382 H 1 noname 0.0294 48 H20 0.4525 7.2582 -4.2003 H 1 noname 0.0580 49 H21 -1.2286 7.6195 -3.4207 H 1 noname 0.0580 50 H22 -0.5368 7.4537 -0.3677 H 1 noname 0.0580 51 H23 1.0710 6.4787 -0.5371 H 1 noname 0.0580 52 H24 -3.0261 0.8924 -3.9106 H 1 noname 0.0572 53 H25 -1.6002 1.6469 -4.8914 H 1 noname 0.0572 @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 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 24 27 1 30 25 28 1 31 26 28 1 32 3 29 1 33 4 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 11 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 24 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 @SUBSTRUCTURE 1 noname 1