@MOLECULE DB01063 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 0.6050 -1.4946 -0.4196 S.3 1 noname -0.0948 2 C1 2.2616 -1.5154 0.1546 C.2 1 noname -0.0074 3 C2 -0.0205 0.1088 -0.0907 C.2 1 noname -0.0261 4 C3 2.9003 -0.3027 0.6043 C.2 1 noname 0.0068 5 C4 2.9559 -2.7626 0.0624 C.2 1 noname -0.0246 6 C5 0.8306 1.1462 0.4354 C.2 1 noname -0.0055 7 C6 -1.3845 0.3509 -0.4401 C.2 1 noname -0.0368 8 N1 2.2378 0.9479 0.4566 N.3 1 noname -0.0072 9 C7 4.2710 -0.4117 1.0666 C.2 1 noname -0.0104 10 C8 4.3247 -2.8018 0.4445 C.2 1 noname -0.0348 11 C9 0.2165 2.4253 0.7460 C.2 1 noname -0.0515 12 C10 -1.9174 1.6499 -0.2173 C.2 1 noname -0.0769 13 C11 3.0506 2.0582 -0.0321 C.3 1 noname 0.0094 14 C12 4.9679 -1.6476 0.9688 C.2 1 noname -0.0170 15 C13 -1.1386 2.6693 0.3959 C.2 1 noname -0.0584 16 C14 2.8398 1.9452 -1.5402 C.3 1 noname -0.0267 17 C15 6.2902 -1.7277 1.3897 C.2 1 noname 0.0934 18 C16 3.8041 2.8531 -2.2577 C.3 1 noname -0.0004 19 O1 6.9082 -2.8111 1.3063 O.2 1 noname -0.2985 20 C17 6.9574 -0.5465 1.9293 C.3 1 noname -0.0010 21 N2 4.0418 2.2935 -3.5923 N.3 1 noname -0.3006 22 C18 4.4560 3.4594 -4.4105 C.3 1 noname 0.0111 23 C19 4.8494 1.0246 -3.5849 C.3 1 noname 0.0111 24 C20 5.5966 3.1397 -5.4148 C.3 1 noname 0.0112 25 C21 6.3541 1.2625 -3.8514 C.3 1 noname 0.0112 26 N3 6.6196 2.1470 -5.0047 N.3 1 noname -0.2984 27 C22 7.9040 2.8199 -4.8174 C.3 1 noname 0.0216 28 C23 8.3306 3.4792 -6.1305 C.3 1 noname 0.0559 29 O2 9.5781 4.1327 -5.9485 O.3 1 noname -0.3949 30 H1 2.4531 -3.6628 -0.2910 H 1 noname 0.0635 31 H2 -2.0044 -0.4375 -0.8669 H 1 noname 0.0635 32 H3 4.7856 0.4487 1.4944 H 1 noname 0.0647 33 H4 4.8881 -3.7283 0.3341 H 1 noname 0.0630 34 H5 0.7796 3.2119 1.2481 H 1 noname 0.0639 35 H6 -2.9410 1.8681 -0.5219 H 1 noname 0.0623 36 H7 2.5982 2.9843 0.3227 H 1 noname 0.0439 37 H8 4.0923 1.8367 0.2000 H 1 noname 0.0439 38 H9 -1.5830 3.6437 0.5988 H 1 noname 0.0623 39 H10 3.1053 0.9266 -1.8229 H 1 noname 0.0293 40 H11 1.8407 2.3265 -1.7511 H 1 noname 0.0293 41 H12 3.3061 3.8114 -2.4047 H 1 noname 0.0431 42 H13 4.7548 2.8088 -1.7263 H 1 noname 0.0431 43 H14 6.9366 -0.5832 3.0185 H 1 noname 0.0313 44 H15 7.9917 -0.5248 1.5861 H 1 noname 0.0313 45 H16 6.4418 0.3505 1.5861 H 1 noname 0.0313 46 H17 3.5776 3.7148 -5.0032 H 1 noname 0.0443 47 H18 4.8586 4.1772 -3.6957 H 1 noname 0.0443 48 H19 4.7720 0.6365 -2.5692 H 1 noname 0.0443 49 H20 4.4752 0.4367 -4.4230 H 1 noname 0.0443 50 H21 5.1150 2.6808 -6.2783 H 1 noname 0.0443 51 H22 6.1597 4.0654 -5.5328 H 1 noname 0.0443 52 H23 6.7447 1.8006 -2.9876 H 1 noname 0.0443 53 H24 6.7796 0.2988 -4.1312 H 1 noname 0.0443 54 H25 7.7237 3.6148 -4.0937 H 1 noname 0.0454 55 H26 8.6252 2.0335 -4.5948 H 1 noname 0.0454 56 H27 8.5191 2.6904 -6.8587 H 1 noname 0.0576 57 H28 7.6176 4.2717 -6.3576 H 1 noname 0.0576 58 H29 9.7565 4.2262 -5.0099 H 1 noname 0.2100 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 6 8 1 12 7 12 2 13 8 13 1 14 9 14 2 15 10 14 1 16 11 15 2 17 12 15 1 18 13 16 1 19 14 17 1 20 16 18 1 21 17 19 2 22 17 20 1 23 18 21 1 24 21 22 1 25 21 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 5 30 1 34 7 31 1 35 9 32 1 36 10 33 1 37 11 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 18 41 1 45 18 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 @SUBSTRUCTURE 1 noname 1