@MOLECULE 125289 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.0494 -6.5968 0.8664 O.3 1 noname -0.2487 2 C1 0.7141 -6.7907 0.8249 C.2 1 noname 0.0324 3 C2 2.6614 -7.2844 -0.2149 C.3 1 noname 0.0440 4 N1 0.1498 -7.8673 1.4932 N.2 1 noname -0.2277 5 C3 -0.1058 -5.8970 0.1010 C.2 1 noname 0.0027 6 C4 -1.1930 -8.1612 1.5056 C.2 1 noname 0.0075 7 C5 -1.4865 -6.1923 0.1067 C.2 1 noname -0.0267 8 C6 -2.0761 -7.3170 0.7856 C.2 1 noname -0.0102 9 N2 -3.4271 -7.6369 0.7656 N.3 1 noname 0.0061 10 C7 -4.3517 -6.8142 0.2042 C.2 1 noname 0.0210 11 N3 -4.5813 -7.0453 -1.1250 N.2 1 noname -0.2519 12 C8 -4.7663 -5.6071 0.8589 C.2 1 noname 0.0007 13 C9 -5.1457 -6.0933 -1.9134 C.2 1 noname -0.0021 14 C10 -4.4763 -5.2554 2.2002 C.2 1 noname 0.0643 15 C11 -5.3794 -4.6575 0.0308 C.2 1 noname -0.0185 16 C12 -5.5447 -4.8510 -1.3590 C.2 1 noname -0.0176 17 N4 -4.3578 -6.2642 3.1166 N.2 1 noname -0.2499 18 C13 -4.3215 -3.9207 2.6717 C.2 1 noname 0.0375 19 N5 -6.0596 -3.8147 -2.1034 N.3 1 noname -0.1265 20 C14 -4.1768 -6.0675 4.4558 C.2 1 noname 0.0551 21 N6 -4.3466 -2.7126 2.0817 N.2 1 noname -0.2203 22 C15 -4.1614 -3.7346 4.0375 C.2 1 noname 0.1149 23 C16 -5.2756 -3.0446 -3.0396 C.3 1 noname 0.0377 24 C17 -7.3487 -3.2305 -1.8533 C.3 1 noname 0.0036 25 N7 -4.0992 -4.7832 4.9056 N.2 1 noname -0.2290 26 C18 -4.0699 -7.1961 5.3758 C.3 1 noname 0.0663 27 C19 -4.2231 -1.8044 3.0682 C.2 1 noname -0.0476 28 N8 -4.1116 -2.4170 4.2662 N.3 1 noname 0.0020 29 C20 -6.2163 -1.9825 -3.5942 C.3 1 noname -0.0337 30 C21 -4.6152 -3.7045 -4.2638 C.3 1 noname 0.0591 31 C22 -7.4082 -1.9234 -2.6427 C.3 1 noname -0.0384 32 O2 -5.6160 -4.2916 -5.0825 O.3 1 noname -0.3946 33 H1 2.5729 -8.3594 -0.0585 H 1 noname 0.0535 34 H2 2.1660 -7.0107 -1.1465 H 1 noname 0.0535 35 H3 3.7151 -7.0107 -0.2697 H 1 noname 0.0535 36 H4 0.3007 -5.0349 -0.4278 H 1 noname 0.0667 37 H5 -1.5436 -9.0291 2.0642 H 1 noname 0.0857 38 H6 -2.1353 -5.5123 -0.4455 H 1 noname 0.0641 39 H7 -3.7498 -8.5017 1.1755 H 1 noname 0.1358 40 H8 -5.2760 -6.3219 -2.9712 H 1 noname 0.0857 41 H9 -5.7409 -3.7346 0.4844 H 1 noname 0.0648 42 H10 -4.4508 -2.7595 -2.3866 H 1 noname 0.0495 43 H11 -8.0826 -3.9178 -2.2742 H 1 noname 0.0434 44 H12 -7.3742 -2.9896 -0.7906 H 1 noname 0.0434 45 H13 -4.1043 -6.8323 6.4027 H 1 noname 0.0312 46 H14 -4.8988 -7.8832 5.2058 H 1 noname 0.0312 47 H15 -3.1268 -7.7154 5.2058 H 1 noname 0.0312 48 H16 -4.2145 -0.7248 2.9180 H 1 noname 0.1013 49 H17 -4.0097 -1.9719 5.1671 H 1 noname 0.1552 50 H18 -5.6997 -1.0247 -3.5312 H 1 noname 0.0284 51 H19 -6.5829 -2.3418 -4.5557 H 1 noname 0.0284 52 H20 -4.1680 -2.9190 -4.8729 H 1 noname 0.0580 53 H21 -4.0045 -4.5363 -3.9129 H 1 noname 0.0580 54 H22 -8.3155 -1.9410 -3.2465 H 1 noname 0.0280 55 H23 -7.2343 -1.1052 -1.9439 H 1 noname 0.0280 56 H24 -6.2916 -4.6879 -4.5274 H 1 noname 0.2100 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 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 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 2 24 23 19 1 25 19 24 1 26 20 25 2 27 20 26 1 28 21 27 2 29 22 28 1 30 22 25 1 31 23 29 1 32 23 30 1 33 24 31 1 34 27 28 1 35 29 31 1 36 30 32 1 37 3 33 1 38 3 34 1 39 3 35 1 40 5 36 1 41 6 37 1 42 7 38 1 43 9 39 1 44 13 40 1 45 15 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 26 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 28 49 1 54 29 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 31 54 1 59 31 55 1 60 32 56 1 @SUBSTRUCTURE 1 noname 1