@MOLECULE 50315729 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 1.2877 -1.9113 -0.1083 O.3 1 noname -0.3786 2 C1 0.4354 -1.0623 -0.9335 C.3 1 noname 0.0599 3 C2 1.7174 -3.2325 -0.5567 C.3 1 noname 0.0599 4 C3 -0.4786 -1.7786 -1.9890 C.3 1 noname 0.0282 5 C4 1.1064 -3.7476 -1.9122 C.3 1 noname 0.0282 6 N1 -0.2346 -3.2135 -2.0216 N.3 1 noname -0.0884 7 C5 -1.2447 -4.1364 -2.0532 C.2 1 noname 0.0358 8 N2 -1.5719 -4.7674 -0.8752 N.2 1 noname -0.2383 9 C6 -1.9010 -4.5561 -3.2441 C.2 1 noname 0.0008 10 C7 -2.4718 -5.7883 -0.7825 C.2 1 noname 0.0378 11 N3 -1.8210 -4.1755 -4.5319 N.3 1 noname -0.0441 12 C8 -2.8087 -5.6056 -3.1251 C.2 1 noname 0.0407 13 N4 -3.0813 -6.2046 -1.9339 N.2 1 noname -0.2473 14 C9 -2.7592 -6.3848 0.4396 C.2 1 noname -0.0157 15 C10 -2.6723 -4.9534 -5.2374 C.2 1 noname -0.0814 16 C11 -3.3140 -5.8670 -4.3965 C.2 1 noname 0.0112 17 C12 -3.6804 -7.4236 0.5063 C.2 1 noname -0.0115 18 C13 -2.1255 -5.9426 1.5950 C.2 1 noname -0.0224 19 C14 -4.3003 -6.8767 -4.7699 C.3 1 noname 0.0262 20 C15 -3.9679 -8.0201 1.7285 C.2 1 noname -0.0308 21 C16 -2.4130 -6.5392 2.8171 C.2 1 noname -0.0456 22 N5 -5.5485 -6.6281 -4.0505 N.3 1 noname -0.3049 23 C17 -3.3342 -7.5779 2.8838 C.2 1 noname -0.0340 24 C18 -4.9355 -9.1112 1.7986 C.3 1 noname 0.0683 25 C19 -6.5362 -7.6391 -4.4244 C.3 1 noname -0.0133 26 C20 -6.0547 -5.3009 -4.3967 C.3 1 noname -0.0133 27 O2 -4.4934 -10.1889 0.9864 O.3 1 noname -0.3915 28 H1 -0.2320 -0.5908 -0.2122 H 1 noname 0.0580 29 H2 1.1454 -0.4562 -1.4963 H 1 noname 0.0580 30 H3 2.7886 -3.1141 -0.7199 H 1 noname 0.0580 31 H4 1.3558 -3.9006 0.2249 H 1 noname 0.0580 32 H5 -1.5114 -1.6764 -1.6559 H 1 noname 0.0459 33 H6 -0.1866 -1.4211 -2.9764 H 1 noname 0.0459 34 H7 1.6688 -3.3064 -2.7351 H 1 noname 0.0459 35 H8 0.9898 -4.8296 -1.8502 H 1 noname 0.0459 36 H9 -1.2318 -3.4426 -4.9003 H 1 noname 0.1523 37 H10 -2.8182 -4.8590 -6.3134 H 1 noname 0.0793 38 H11 -4.1774 -7.7704 -0.3997 H 1 noname 0.0634 39 H12 -1.4031 -5.1281 1.5426 H 1 noname 0.0630 40 H13 -4.5129 -6.7316 -5.8291 H 1 noname 0.0482 41 H14 -3.9185 -7.8346 -4.4169 H 1 noname 0.0482 42 H15 -1.9160 -6.1924 3.7231 H 1 noname 0.0622 43 H16 -3.5596 -8.0457 3.8422 H 1 noname 0.0626 44 H17 -4.9330 -9.4802 2.8242 H 1 noname 0.0614 45 H18 -5.8619 -8.7511 1.3512 H 1 noname 0.0614 46 H19 -6.9653 -8.0784 -3.5238 H 1 noname 0.0394 47 H20 -7.3264 -7.1745 -5.0141 H 1 noname 0.0394 48 H21 -6.0532 -8.4183 -5.0141 H 1 noname 0.0394 49 H22 -6.2672 -4.7437 -3.4843 H 1 noname 0.0394 50 H23 -5.3055 -4.7677 -4.9820 H 1 noname 0.0394 51 H24 -6.9686 -5.4019 -4.9820 H 1 noname 0.0394 52 H25 -4.1973 -10.9106 1.5458 H 1 noname 0.2105 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 2 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 20 23 2 26 20 24 1 27 21 23 1 28 22 25 1 29 22 26 1 30 24 27 1 31 2 28 1 32 2 29 1 33 3 30 1 34 3 31 1 35 4 32 1 36 4 33 1 37 5 34 1 38 5 35 1 39 11 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 19 41 1 45 21 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 55 27 52 1 @SUBSTRUCTURE 1 noname 1