@MOLECULE DB07328 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 -12.0961 -9.8819 8.1182 O.2 1 noname -0.2745 2 C1 -12.8340 -9.4318 7.2152 C.2 1 noname 0.0388 3 N1 -14.2244 -9.7090 7.1071 N.3 1 noname -0.1329 4 N2 -12.3821 -8.5700 6.1574 N.3 1 noname -0.0574 5 C2 -14.9264 -10.4524 7.9955 C.2 1 noname 0.0033 6 C3 -10.9829 -8.3676 6.5089 C.3 1 noname 0.0194 7 C4 -14.5331 -10.6444 9.3762 C.2 1 noname -0.0168 8 C5 -16.0911 -11.1163 7.4703 C.2 1 noname -0.0168 9 C6 -10.4211 -7.4499 5.4339 C.3 1 noname 0.0206 10 C7 -15.2640 -11.5245 10.2186 C.2 1 noname 0.0027 11 C8 -16.8331 -12.0023 8.3060 C.2 1 noname 0.0027 12 N3 -8.9902 -7.2656 5.5742 N.3 1 noname -0.3022 13 C9 -10.9927 -6.0408 5.5198 C.3 1 noname -0.0345 14 C10 -16.3992 -12.1935 9.6587 C.2 1 noname -0.0033 15 C11 -8.7837 -6.1981 4.6006 C.3 1 noname 0.0819 16 C12 -9.9912 -5.2662 4.6710 C.3 1 noname -0.0277 17 C13 -17.1149 -13.0704 10.4655 C.2 1 noname 0.0858 18 C14 -7.5009 -5.4328 4.9789 C.2 1 noname 0.0518 19 O2 -18.1111 -13.6702 10.0068 O.2 1 noname -0.2587 20 O3 -16.7342 -13.2743 11.7446 O.3 1 noname -0.2101 21 O4 -7.5666 -4.3137 5.5320 O.2 1 noname -0.2890 22 N4 -6.2014 -6.0423 4.6776 N.3 1 noname -0.0615 23 C15 -17.4654 -14.1701 12.5688 C.3 1 noname 0.0457 24 C16 -5.1834 -5.2507 5.3669 C.3 1 noname 0.0294 25 C17 -5.9199 -7.4144 5.1509 C.3 1 noname 0.0062 26 C18 -4.8712 -5.9709 6.6822 C.3 1 noname -0.0346 27 C19 -3.9190 -5.1868 4.5078 C.3 1 noname 0.0085 28 C20 -4.9902 -7.4313 6.3498 C.3 1 noname -0.0384 29 N5 -4.2336 -4.5638 3.2231 N.3 1 noname -0.3289 30 H1 -14.7602 -9.3461 6.3317 H 1 noname 0.1384 31 H2 -12.9073 -8.2044 5.3760 H 1 noname 0.1324 32 H3 -10.9686 -7.8315 7.4578 H 1 noname 0.0449 33 H4 -10.4909 -9.3364 6.4227 H 1 noname 0.0449 34 H5 -13.6725 -10.1176 9.7884 H 1 noname 0.0639 35 H6 -16.4106 -10.9483 6.4418 H 1 noname 0.0639 36 H7 -10.6377 -7.9422 4.4859 H 1 noname 0.0478 37 H8 -14.9651 -11.6805 11.2552 H 1 noname 0.0631 38 H9 -17.7107 -12.5209 7.9200 H 1 noname 0.0631 39 H10 -8.3310 -7.7411 6.1738 H 1 noname 0.1233 40 H11 -11.9585 -6.0277 5.0146 H 1 noname 0.0283 41 H12 -10.9123 -5.6969 6.5510 H 1 noname 0.0283 42 H13 -8.6922 -6.6379 3.6075 H 1 noname 0.0562 43 H14 -10.4035 -5.1715 3.6665 H 1 noname 0.0288 44 H15 -9.6979 -4.3751 5.2260 H 1 noname 0.0288 45 H16 -17.2753 -13.9372 13.6165 H 1 noname 0.0536 46 H17 -18.5305 -14.0677 12.3613 H 1 noname 0.0536 47 H18 -17.1515 -15.1931 12.3613 H 1 noname 0.0536 48 H19 -5.5715 -4.2451 5.5287 H 1 noname 0.0485 49 H20 -6.8763 -7.8106 5.4921 H 1 noname 0.0435 50 H21 -5.3869 -7.9038 4.3358 H 1 noname 0.0435 51 H22 -3.8293 -5.7760 6.9362 H 1 noname 0.0283 52 H23 -5.6600 -5.7313 7.3953 H 1 noname 0.0283 53 H24 -3.2182 -4.5151 5.0036 H 1 noname 0.0441 54 H25 -3.6239 -6.2112 4.2804 H 1 noname 0.0441 55 H26 -5.5015 -7.9266 7.1752 H 1 noname 0.0280 56 H27 -4.0127 -7.7857 6.0228 H 1 noname 0.0280 57 H28 -5.1918 -4.3486 2.9875 H 1 noname 0.1184 58 H29 -3.4927 -4.3486 2.5713 H 1 noname 0.1184 @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 9 6 1 9 7 10 1 10 8 11 2 11 9 12 1 12 9 13 1 13 10 14 2 14 11 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 15 16 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 20 23 1 25 22 24 1 26 22 25 1 27 24 26 1 28 24 27 1 29 25 28 1 30 26 28 1 31 27 29 1 32 3 30 1 33 4 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 8 35 1 38 9 36 1 39 10 37 1 40 11 38 1 41 12 39 1 42 13 40 1 43 13 41 1 44 15 42 1 45 16 43 1 46 16 44 1 47 23 45 1 48 23 46 1 49 23 47 1 50 24 48 1 51 25 49 1 52 25 50 1 53 26 51 1 54 26 52 1 55 27 53 1 56 27 54 1 57 28 55 1 58 28 56 1 59 29 57 1 60 29 58 1 @SUBSTRUCTURE 1 noname 1