@MOLECULE DB03475 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2072 -2.0210 1.5130 O.2 1 noname -0.2737 2 C1 -1.0120 -1.9781 0.5580 C.2 1 noname 0.1362 3 N1 -0.9687 -1.0795 -0.4712 N.3 1 noname -0.1223 4 C2 -2.1401 -2.9009 0.5420 C.3 1 noname 0.0237 5 C3 -0.0282 -0.0358 -0.5278 C.2 1 noname -0.0076 6 C4 -2.0641 -1.3713 -1.4082 C.3 1 noname 0.0798 7 C5 -2.6952 -2.6747 -0.8662 C.3 1 noname -0.0210 8 C6 1.4105 -0.1098 -0.2682 C.2 1 noname 0.0089 9 C7 -0.6194 1.2478 -0.7789 C.2 1 noname -0.0197 10 C8 -1.5328 -1.6657 -2.8214 C.3 1 noname 0.0647 11 C9 -3.2387 -0.3688 -1.5371 C.3 1 noname 0.0647 12 N2 2.2358 -1.1545 -0.0393 N.3 1 noname -0.1333 13 C10 2.2272 1.0562 -0.2599 C.2 1 noname -0.0068 14 C11 0.1826 2.3985 -0.8014 C.2 1 noname -0.0289 15 O2 -0.8179 -0.5372 -3.3028 O.3 1 noname -0.3942 16 O3 -3.8803 -0.2269 -0.2782 O.3 1 noname -0.3942 17 C12 2.1180 -2.5138 -0.4045 C.3 1 noname 0.0109 18 C13 1.5638 2.2851 -0.5309 C.2 1 noname -0.0065 19 C14 3.3372 -3.2859 0.1036 C.3 1 noname -0.0403 20 C15 2.0410 -2.6276 -1.9283 C.3 1 noname -0.0403 21 C16 2.2943 3.5451 -0.5848 C.2 1 noname 0.0832 22 C17 3.4142 -3.1721 1.6275 C.3 1 noname -0.0639 23 C18 1.9133 -4.1001 -2.3239 C.3 1 noname -0.0639 24 O4 3.3215 3.7022 0.1100 O.2 1 noname -0.2598 25 O5 1.8617 4.5425 -1.3851 O.3 1 noname -0.2191 26 H1 -1.7425 -3.9134 0.6113 H 1 noname 0.0362 27 H2 -2.8675 -2.5496 1.2738 H 1 noname 0.0362 28 H3 -2.3342 -3.4943 -1.4875 H 1 noname 0.0292 29 H4 -3.7661 -2.4997 -0.7632 H 1 noname 0.0292 30 H5 -1.6903 1.3499 -0.9545 H 1 noname 0.0640 31 H6 -0.7953 -2.4648 -2.7469 H 1 noname 0.0584 32 H7 -2.3873 -1.7731 -3.4895 H 1 noname 0.0584 33 H8 -2.8253 0.6147 -1.7605 H 1 noname 0.0584 34 H9 -3.9904 -0.8061 -2.1942 H 1 noname 0.0584 35 H10 3.0583 -0.8801 0.4788 H 1 noname 0.1284 36 H11 3.2973 1.0108 -0.0579 H 1 noname 0.0648 37 H12 -0.2616 3.3682 -1.0261 H 1 noname 0.0631 38 H13 -0.4926 -0.0236 -2.5599 H 1 noname 0.2101 39 H14 -4.0659 -1.0955 0.0860 H 1 noname 0.2101 40 H15 1.1992 -2.8589 0.0698 H 1 noname 0.0468 41 H16 3.1615 -4.3371 -0.1249 H 1 noname 0.0280 42 H17 4.2175 -2.7814 -0.2945 H 1 noname 0.0280 43 H18 1.1162 -2.1383 -2.2341 H 1 noname 0.0280 44 H19 2.9970 -2.2787 -2.3186 H 1 noname 0.0280 45 H20 3.4363 -4.1699 2.0657 H 1 noname 0.0231 46 H21 4.3194 -2.6327 1.9062 H 1 noname 0.0231 47 H22 2.5417 -2.6327 1.9961 H 1 noname 0.0231 48 H23 1.8600 -4.7145 -1.4252 H 1 noname 0.0231 49 H24 1.0078 -4.2405 -2.9142 H 1 noname 0.0231 50 H25 2.7811 -4.3942 -2.9142 H 1 noname 0.0231 51 H26 1.5456 5.2712 -0.8459 H 1 noname 0.2216 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 6 7 1 12 8 12 1 13 8 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 1 18 13 18 2 19 14 18 1 20 17 19 1 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 4 26 1 28 4 27 1 29 7 28 1 30 7 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 13 36 1 38 14 37 1 39 15 38 1 40 16 39 1 41 17 40 1 42 19 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 22 45 1 47 22 46 1 48 22 47 1 49 23 48 1 50 23 49 1 51 23 50 1 52 25 51 1 @SUBSTRUCTURE 1 noname 1