@MOLECULE 50400351 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 8.7247 4.3507 -4.4145 O.2 1 noname -0.2747 2 C1 7.6774 4.3608 -3.7322 C.2 1 noname 0.0382 3 N1 6.5609 4.9127 -4.2266 N.3 1 noname -0.1344 4 N2 7.6713 3.8198 -2.5063 N.3 1 noname -0.0587 5 C2 5.4382 4.9235 -3.4951 C.2 1 noname -0.0037 6 C3 8.5277 2.7401 -2.2078 C.3 1 noname 0.0011 7 C4 5.5478 4.9707 -2.0701 C.2 1 noname -0.0223 8 C5 4.1802 4.8873 -4.1697 C.2 1 noname -0.0223 9 C6 8.3239 2.3148 -0.7523 C.3 1 noname -0.0521 10 C7 4.3553 4.9769 -1.2925 C.2 1 noname -0.0122 11 C8 2.9940 4.8940 -3.3784 C.2 1 noname -0.0122 12 C9 3.0753 4.9346 -1.9333 C.2 1 noname -0.0186 13 C10 1.9093 4.9342 -1.1174 C.2 1 noname 0.0718 14 N3 0.7159 4.8569 -1.7321 N.2 1 noname -0.2294 15 N4 1.8838 5.0061 0.2491 N.2 1 noname -0.2499 16 C11 -0.4647 4.8967 -1.0874 C.2 1 noname 0.0529 17 C12 0.7353 5.0178 0.9764 C.2 1 noname 0.0278 18 N5 -1.5100 4.9490 -1.8898 N.3 1 noname -0.0882 19 C13 -0.5216 4.9859 0.3143 C.2 1 noname 0.0032 20 C14 0.8546 4.9839 2.4541 C.3 1 noname 0.0034 21 C15 -2.1881 3.7380 -2.2743 C.3 1 noname 0.0365 22 C16 -1.7014 6.2199 -2.5298 C.3 1 noname 0.0284 23 C17 -1.7699 4.9749 1.1229 C.3 1 noname 0.0358 24 C18 -0.2911 4.1100 3.0525 C.3 1 noname 0.0117 25 C19 -2.7303 3.8183 -3.7503 C.3 1 noname 0.0625 26 C20 -3.3528 3.4796 -1.3164 C.3 1 noname -0.0469 27 C21 -1.4592 5.9911 -4.0531 C.3 1 noname 0.0599 28 N6 -1.5774 4.0363 2.2723 N.3 1 noname -0.0677 29 O2 -2.0481 4.7732 -4.6201 O.3 1 noname -0.3783 30 C22 -2.5277 3.1503 2.6000 C.2 1 noname 0.0418 31 O3 -2.3521 2.3728 3.5629 O.2 1 noname -0.2961 32 C23 -3.7683 3.0930 1.8324 C.3 1 noname 0.0097 33 H1 6.5656 5.3205 -5.1506 H 1 noname 0.1384 34 H2 7.0383 4.2150 -1.8257 H 1 noname 0.1323 35 H3 8.1971 1.9237 -2.8499 H 1 noname 0.0430 36 H4 9.5379 3.1372 -2.3076 H 1 noname 0.0430 37 H5 6.5234 5.0015 -1.5850 H 1 noname 0.0639 38 H6 4.1268 4.8555 -5.2579 H 1 noname 0.0639 39 H7 8.3152 1.2266 -0.6896 H 1 noname 0.0243 40 H8 9.1371 2.7073 -0.1418 H 1 noname 0.0243 41 H9 7.3744 2.7073 -0.3886 H 1 noname 0.0243 42 H10 4.4224 5.0141 -0.2052 H 1 noname 0.0630 43 H11 2.0255 4.8680 -3.8779 H 1 noname 0.0630 44 H12 1.7980 4.4804 2.6652 H 1 noname 0.0345 45 H13 0.6969 6.0090 2.7892 H 1 noname 0.0345 46 H14 -1.4220 2.9691 -2.1748 H 1 noname 0.0492 47 H15 -2.7491 6.4792 -2.3775 H 1 noname 0.0459 48 H16 -0.9171 6.8720 -2.1452 H 1 noname 0.0459 49 H17 -1.8859 5.9748 1.5410 H 1 noname 0.0488 50 H18 -2.5528 4.5536 0.4922 H 1 noname 0.0488 51 H19 0.0844 3.0868 3.0530 H 1 noname 0.0439 52 H20 -0.5708 4.5883 3.9912 H 1 noname 0.0439 53 H21 -2.5323 2.8520 -4.2143 H 1 noname 0.0582 54 H22 -3.7509 4.1968 -3.6936 H 1 noname 0.0582 55 H23 -3.0013 3.5576 -0.2876 H 1 noname 0.0247 56 H24 -4.1362 4.2174 -1.4896 H 1 noname 0.0247 57 H25 -3.7507 2.4797 -1.4896 H 1 noname 0.0247 58 H26 -1.9692 6.8011 -4.5745 H 1 noname 0.0580 59 H27 -0.3856 5.8519 -4.1802 H 1 noname 0.0580 60 H28 -4.6168 3.0538 2.5156 H 1 noname 0.0324 61 H29 -3.8483 3.9802 1.2043 H 1 noname 0.0324 62 H30 -3.7662 2.2022 1.2043 H 1 noname 0.0324 @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 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 24 28 1 31 25 29 1 32 27 29 1 33 28 30 1 34 30 31 2 35 30 32 1 36 3 33 1 37 4 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 11 43 1 47 20 44 1 48 20 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 24 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 26 57 1 61 27 58 1 62 27 59 1 63 32 60 1 64 32 61 1 65 32 62 1 @SUBSTRUCTURE 1 noname 1