@MOLECULE DB04649 59 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.2052 -4.5362 5.7737 O.2 1 noname -0.2836 2 C1 1.7706 -4.1509 6.8805 C.2 1 noname 0.0024 3 N1 0.5047 -4.5458 7.4526 N.3 1 noname 0.0314 4 N2 2.4792 -3.2259 7.7905 N.3 1 noname -0.0354 5 C2 0.2233 -4.5149 8.7552 C.2 1 noname -0.0618 6 C3 -0.4558 -5.0601 6.5785 C.3 1 noname 0.1420 7 C4 2.3733 -3.5565 9.2457 C.3 1 noname 0.1981 8 C5 1.0837 -4.0552 9.6708 C.2 1 noname -0.0226 9 O2 -1.8701 -4.8010 6.8880 O.3 1 noname -0.3429 10 C6 -0.3154 -6.4881 6.3272 C.2 1 noname -0.0501 11 O3 3.3625 -4.5043 9.6203 O.3 1 noname -0.3594 12 N3 2.6478 -2.3392 10.0059 N.3 1 noname -0.2868 13 C7 -2.8054 -5.1432 5.8169 C.3 1 noname 0.1644 14 C8 -1.2544 -7.0651 5.5565 C.2 1 noname -0.0565 15 C9 -4.1373 -5.3448 6.3797 C.2 1 noname 0.1510 16 C10 -2.4068 -6.3903 4.9607 C.3 1 noname 0.0684 17 O4 -5.0903 -4.6295 6.0020 O.2 1 noname -0.2444 18 O5 -4.3397 -6.3038 7.3081 O.3 1 noname -0.2100 19 N4 -2.0849 -5.9780 3.6513 N.3 1 noname -0.0730 20 C11 -2.7816 -6.4517 2.6094 C.2 1 noname 0.0407 21 O6 -2.4962 -6.0863 1.4486 O.2 1 noname -0.2958 22 C12 -3.8742 -7.3948 2.8299 C.3 1 noname 0.0364 23 C13 -5.1788 -6.7970 2.2993 C.3 1 noname 0.0135 24 N5 -6.2729 -7.7413 2.5202 N.3 1 noname -0.3271 25 C14 -5.4772 -5.4894 3.0357 C.3 1 noname -0.0242 26 C15 -6.7818 -4.8916 2.5051 C.3 1 noname 0.0066 27 N6 -7.0569 -3.6866 3.1836 N.3 1 noname -0.1171 28 C16 -8.1739 -3.1748 2.7293 C.2 1 noname -0.1423 29 C17 -6.0017 -2.7759 2.9706 C.3 1 noname -0.0061 30 N7 -8.9107 -2.4709 3.4957 N.2 1 noname -0.2734 31 N8 -8.5339 -3.3861 1.4876 N.3 1 noname -0.1334 32 H1 2.9957 -2.4298 7.4448 H 1 noname 0.1370 33 H2 -0.7493 -4.8801 9.0850 H 1 noname 0.0756 34 H3 -0.1668 -4.4562 5.7183 H 1 noname 0.0835 35 H4 0.7515 -4.0854 10.7085 H 1 noname 0.0646 36 H5 0.4852 -7.1194 6.7126 H 1 noname 0.0614 37 H6 3.4130 -4.5527 10.5777 H 1 noname 0.2143 38 H7 3.5960 -2.1109 10.2687 H 1 noname 0.1229 39 H8 1.8894 -1.7261 10.2687 H 1 noname 0.1229 40 H9 -2.8069 -4.2514 5.1900 H 1 noname 0.0734 41 H10 -1.0729 -8.1295 5.4078 H 1 noname 0.0591 42 H11 -3.2071 -7.1227 4.8547 H 1 noname 0.0547 43 H12 -4.2592 -5.9221 8.1853 H 1 noname 0.2214 44 H13 -1.3373 -5.3279 3.4551 H 1 noname 0.1317 45 H14 -3.6421 -8.2697 2.2228 H 1 noname 0.0377 46 H15 -3.9725 -7.4921 3.9111 H 1 noname 0.0377 47 H16 -5.1153 -6.6275 1.2245 H 1 noname 0.0467 48 H17 -7.2223 -7.4053 2.5965 H 1 noname 0.1187 49 H18 -6.0793 -8.7296 2.5965 H 1 noname 0.1187 50 H19 -5.6518 -5.7490 4.0798 H 1 noname 0.0296 51 H20 -4.6818 -4.7919 2.7732 H 1 noname 0.0296 52 H21 -6.6269 -4.6076 1.4642 H 1 noname 0.0436 53 H22 -7.5969 -5.5648 2.7708 H 1 noname 0.0436 54 H23 -5.6123 -2.4398 3.9316 H 1 noname 0.0399 55 H24 -5.2071 -3.2657 2.4078 H 1 noname 0.0399 56 H25 -6.3701 -1.9182 2.4078 H 1 noname 0.0399 57 H26 -8.6913 -2.6804 4.4591 H 1 noname 0.1898 58 H27 -9.5127 -3.4676 1.2525 H 1 noname 0.1267 59 H28 -7.8326 -3.4676 0.7654 H 1 noname 0.1267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 7 8 1 13 9 13 1 14 10 14 2 15 13 15 1 16 13 16 1 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 19 20 1 22 20 21 2 23 20 22 1 24 22 23 1 25 23 24 1 26 23 25 1 27 25 26 1 28 26 27 1 29 27 28 1 30 27 29 1 31 28 30 2 32 28 31 1 33 4 32 1 34 5 33 1 35 6 34 1 36 8 35 1 37 10 36 1 38 11 37 1 39 12 38 1 40 12 39 1 41 13 40 1 42 14 41 1 43 16 42 1 44 18 43 1 45 19 44 1 46 22 45 1 47 22 46 1 48 23 47 1 49 24 48 1 50 24 49 1 51 25 50 1 52 25 51 1 53 26 52 1 54 26 53 1 55 29 54 1 56 29 55 1 57 29 56 1 58 30 57 1 59 31 58 1 60 31 59 1 @SUBSTRUCTURE 1 noname 1