@MOLECULE DB02398 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.9945 1.5388 1.7295 O.2 1 noname -0.2776 2 C1 3.3960 1.4578 0.6351 C.2 1 noname 0.0851 3 N1 3.9971 1.8698 -0.4895 N.3 1 noname -0.1397 4 C2 2.1068 0.9405 0.5846 C.2 1 noname -0.0049 5 C3 5.2399 2.3685 -0.4408 C.2 1 noname -0.0213 6 C4 1.6689 0.2756 -0.5549 C.2 1 noname 0.0027 7 C5 1.2556 1.0880 1.6735 C.2 1 noname -0.0072 8 C6 5.8635 2.7958 -1.6073 C.2 1 noname -0.0335 9 C7 5.9055 2.4585 0.7762 C.2 1 noname -0.0335 10 C8 0.3797 -0.2417 -0.6053 C.2 1 noname -0.0235 11 C9 -0.0336 0.5707 1.6230 C.2 1 noname -0.0301 12 C10 7.1526 3.3131 -1.5568 C.2 1 noname -0.0455 13 C11 7.1946 2.9758 0.8267 C.2 1 noname -0.0455 14 C12 -0.4715 -0.0942 0.4836 C.2 1 noname -0.0144 15 C13 -0.0582 -0.9066 -1.7448 C.2 1 noname -0.0368 16 C14 7.8182 3.4031 -0.3398 C.2 1 noname -0.0489 17 C15 -1.7606 -0.6115 0.4331 C.2 1 noname -0.0191 18 C16 -1.3474 -1.4239 -1.7953 C.2 1 noname -0.0318 19 C17 9.1723 3.9465 -0.2868 C.3 1 noname 0.0178 20 C18 -2.1986 -1.2764 -0.7063 C.2 1 noname -0.0204 21 N2 9.1094 5.3926 -0.0810 N.3 1 noname -0.3265 22 C19 -3.4599 -1.7825 -0.7557 C.2 1 noname -0.0761 23 N3 -3.8616 -2.3924 -1.8009 N.2 1 noname -0.2745 24 N4 -4.2621 -1.6435 0.2705 N.3 1 noname -0.1373 25 H1 3.5135 1.8043 -1.3737 H 1 noname 0.1374 26 H2 2.3364 0.1599 -1.4088 H 1 noname 0.0637 27 H3 1.5990 1.6094 2.5670 H 1 noname 0.0630 28 H4 5.3415 2.7252 -2.5616 H 1 noname 0.0639 29 H5 5.4165 2.1234 1.6909 H 1 noname 0.0639 30 H6 -0.7011 0.6864 2.4769 H 1 noname 0.0629 31 H7 7.6416 3.6482 -2.4715 H 1 noname 0.0626 32 H8 7.7166 3.0464 1.7810 H 1 noname 0.0626 33 H9 0.6093 -1.0223 -2.5987 H 1 noname 0.0629 34 H10 -2.4282 -0.4958 1.2870 H 1 noname 0.0636 35 H11 -1.6908 -1.9453 -2.6888 H 1 noname 0.0630 36 H12 9.6465 3.5227 0.5984 H 1 noname 0.0476 37 H13 9.6136 3.7872 -1.2706 H 1 noname 0.0476 38 H14 9.9615 5.9301 -0.0099 H 1 noname 0.1187 39 H15 8.2138 5.8541 -0.0099 H 1 noname 0.1187 40 H16 -3.8043 -3.3897 -1.6517 H 1 noname 0.1888 41 H17 -3.8823 -1.5899 1.2048 H 1 noname 0.1257 42 H18 -5.2605 -1.5899 0.1275 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 2 13 10 14 1 14 10 15 2 15 11 14 1 16 12 16 2 17 13 16 1 18 14 17 2 19 15 18 1 20 16 19 1 21 17 20 1 22 18 20 2 23 19 21 1 24 20 22 1 25 22 23 2 26 22 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 9 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 21 38 1 41 21 39 1 42 23 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1