@MOLECULE 50306622 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.9453 5.8913 -10.1417 O.2 1 noname -0.2749 2 C1 1.3340 5.1395 -9.2218 C.2 1 noname 0.0375 3 N1 0.7131 3.9724 -9.0028 N.3 1 noname -0.1344 4 N2 2.3716 5.5008 -8.4546 N.3 1 noname -0.0607 5 C2 1.1299 3.1666 -8.0166 C.2 1 noname -0.0033 6 C3 2.6279 6.8661 -8.2127 C.3 1 noname -0.0076 7 C4 2.4681 3.1628 -7.6408 C.2 1 noname -0.0222 8 C5 0.2239 2.3344 -7.3694 C.2 1 noname -0.0222 9 C6 2.9003 2.3269 -6.6178 C.2 1 noname -0.0118 10 C7 0.6561 1.4985 -6.3464 C.2 1 noname -0.0118 11 C8 1.9944 1.4947 -5.9706 C.2 1 noname -0.0184 12 C9 2.4266 0.6588 -4.9476 C.2 1 noname 0.0744 13 N3 1.5477 -0.1779 -4.2880 N.2 1 noname -0.2587 14 N4 3.7347 0.6354 -4.5591 N.2 1 noname -0.2433 15 C10 1.8764 -0.9902 -3.2209 C.2 1 noname 0.0575 16 C11 4.1342 -0.2193 -3.5773 C.2 1 noname 0.1128 17 N5 0.8612 -1.5703 -2.4556 N.3 1 noname -0.0865 18 C12 3.2634 -1.0660 -2.9015 C.2 1 noname -0.0174 19 N6 5.3521 -0.3857 -3.0478 N.3 1 noname 0.0452 20 C13 -0.3774 -0.8000 -2.2215 C.3 1 noname 0.0310 21 C14 1.1174 -2.8739 -1.8376 C.3 1 noname 0.0310 22 C15 4.0330 -1.7372 -1.9456 C.2 1 noname 0.0330 23 N7 5.2834 -1.2724 -2.0994 N.2 1 noname -0.2902 24 C16 6.5208 0.2911 -3.4530 C.3 1 noname -0.0203 25 C17 -1.2091 -1.3540 -1.0074 C.3 1 noname 0.0713 26 C18 0.2121 -3.1250 -0.5806 C.3 1 noname 0.0713 27 O2 -0.2653 -1.8681 -0.0365 O.3 1 noname -0.3721 28 C19 -2.0199 -2.6159 -1.3805 C.3 1 noname -0.0229 29 C20 -1.0957 -3.7963 -1.0067 C.3 1 noname -0.0229 30 H1 -0.0689 3.7001 -9.5810 H 1 noname 0.1384 31 H2 2.9449 4.7640 -8.0692 H 1 noname 0.1320 32 H3 2.6614 7.0446 -7.1380 H 1 noname 0.0397 33 H4 3.5849 7.1403 -8.6566 H 1 noname 0.0397 34 H5 1.8355 7.4687 -8.6566 H 1 noname 0.0397 35 H6 3.1785 3.8153 -8.1483 H 1 noname 0.0639 36 H7 -0.8255 2.3374 -7.6641 H 1 noname 0.0639 37 H8 3.9498 2.3239 -6.3231 H 1 noname 0.0630 38 H9 -0.0543 0.8459 -5.8389 H 1 noname 0.0630 39 H10 -0.0399 0.2010 -1.9529 H 1 noname 0.0462 40 H11 -0.9764 -0.9504 -3.1197 H 1 noname 0.0462 41 H12 0.8332 -3.6039 -2.5955 H 1 noname 0.0462 42 H13 2.1495 -2.8217 -1.4911 H 1 noname 0.0462 43 H14 3.7172 -2.4836 -1.2167 H 1 noname 0.0865 44 H15 7.0775 0.6136 -2.5732 H 1 noname 0.0454 45 H16 7.1402 -0.3786 -4.0496 H 1 noname 0.0454 46 H17 6.2481 1.1617 -4.0496 H 1 noname 0.0454 47 H18 -1.8370 -0.5584 -0.6063 H 1 noname 0.0616 48 H19 0.7882 -3.6729 0.1650 H 1 noname 0.0616 49 H20 -2.8925 -2.6565 -0.7285 H 1 noname 0.0294 50 H21 -2.1476 -2.6224 -2.4629 H 1 noname 0.0294 51 H22 -0.8960 -4.3689 -1.9124 H 1 noname 0.0294 52 H23 -1.5164 -4.2907 -0.1311 H 1 noname 0.0294 @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 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 25 27 1 30 25 28 1 31 26 29 1 32 26 27 1 33 28 29 1 34 3 30 1 35 4 31 1 36 6 32 1 37 6 33 1 38 6 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 10 38 1 43 20 39 1 44 20 40 1 45 21 41 1 46 21 42 1 47 22 43 1 48 24 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 @SUBSTRUCTURE 1 noname 1