@MOLECULE 174425 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 7.2809 -2.3212 -2.1163 O.2 1 noname -0.2976 2 C1 6.4177 -1.6966 -1.4627 C.2 1 noname 0.0084 3 N1 6.7695 -1.0268 -0.3567 N.3 1 noname -0.0882 4 C2 5.0927 -1.6968 -1.8830 C.2 1 noname -0.0030 5 C3 4.0925 -0.9917 -1.1533 C.2 1 noname 0.0079 6 C4 4.6946 -2.4053 -3.0611 C.2 1 noname -0.0094 7 C5 2.7190 -0.9949 -1.5958 C.2 1 noname -0.0146 8 C6 3.3472 -2.4336 -3.5400 C.2 1 noname -0.0379 9 C7 1.7499 -0.3047 -0.8027 C.2 1 noname 0.0304 10 C8 2.3632 -1.7196 -2.8017 C.2 1 noname -0.0181 11 N2 2.1319 0.7863 -0.0383 N.2 1 noname -0.2025 12 C9 0.4010 -0.7614 -0.7344 C.2 1 noname -0.0085 13 C10 1.2939 1.4492 0.7984 C.2 1 noname 0.0514 14 C11 -0.5122 -0.0992 0.0900 C.2 1 noname -0.0133 15 N3 1.7221 2.4779 1.6107 N.2 1 noname -0.2304 16 C12 -0.0544 1.0102 0.8508 C.2 1 noname -0.0104 17 C13 0.8845 3.1191 2.4712 C.2 1 noname 0.0951 18 C14 -0.8827 1.7203 1.7274 C.2 1 noname 0.0566 19 N4 -0.3991 2.7199 2.4763 N.2 1 noname -0.2370 20 N5 1.1948 4.1116 3.3682 N.3 1 noname -0.0561 21 N6 -2.1460 1.4348 1.9876 N.3 1 noname -0.0853 22 C15 2.3754 4.0014 4.1896 C.3 1 noname 0.0188 23 C16 0.2896 5.2305 3.5624 C.3 1 noname 0.0188 24 C17 -3.1762 2.0795 1.2040 C.3 1 noname 0.0365 25 C18 -2.2930 0.7023 3.2207 C.3 1 noname 0.0284 26 C19 2.1105 4.3166 5.7003 C.3 1 noname 0.0113 27 C20 -0.2336 5.2549 5.0286 C.3 1 noname 0.0113 28 C21 -4.4450 2.2204 2.0820 C.3 1 noname 0.0625 29 C22 -3.4968 1.2214 -0.0215 C.3 1 noname -0.0469 30 C23 -3.0423 1.7291 4.1169 C.3 1 noname 0.0599 31 N7 0.6926 4.6607 6.0467 N.3 1 noname -0.3037 32 O2 -4.2151 2.3634 3.5085 O.3 1 noname -0.3783 33 C24 0.6715 5.4766 7.2597 C.3 1 noname -0.0132 34 H1 7.7357 -0.7744 -0.2051 H 1 noname 0.1274 35 H2 6.0687 -0.7744 0.3253 H 1 noname 0.1274 36 H3 4.3792 -0.4479 -0.2532 H 1 noname 0.0637 37 H4 5.4549 -2.9500 -3.6210 H 1 noname 0.0630 38 H5 3.0779 -2.9835 -4.4418 H 1 noname 0.0623 39 H6 1.3341 -1.7278 -3.1609 H 1 noname 0.0629 40 H7 0.0662 -1.6209 -1.3152 H 1 noname 0.0645 41 H8 -1.5474 -0.4370 0.1380 H 1 noname 0.0632 42 H9 2.6573 2.9508 4.1190 H 1 noname 0.0449 43 H10 3.0444 4.7721 3.8068 H 1 noname 0.0449 44 H11 0.8970 6.1228 3.4105 H 1 noname 0.0449 45 H12 -0.5596 5.0316 2.9088 H 1 noname 0.0449 46 H13 -2.7794 3.0463 0.8944 H 1 noname 0.0492 47 H14 -2.9465 -0.1459 3.0167 H 1 noname 0.0459 48 H15 -1.2921 0.5357 3.6189 H 1 noname 0.0459 49 H16 2.3112 3.3945 6.2458 H 1 noname 0.0443 50 H17 2.6767 5.2195 5.9291 H 1 noname 0.0443 51 H18 -0.3153 6.3057 5.3065 H 1 noname 0.0443 52 H19 -1.1162 4.6156 5.0487 H 1 noname 0.0443 53 H20 -4.9216 3.1577 1.7949 H 1 noname 0.0582 54 H21 -4.9919 1.2816 1.9944 H 1 noname 0.0582 55 H22 -3.4271 0.1668 0.2450 H 1 noname 0.0247 56 H23 -4.5069 1.4431 -0.3661 H 1 noname 0.0247 57 H24 -2.7849 1.4431 -0.8166 H 1 noname 0.0247 58 H25 -3.4470 1.1698 4.9605 H 1 noname 0.0580 59 H26 -2.3512 2.5538 4.2911 H 1 noname 0.0580 60 H27 0.6563 4.8266 8.1345 H 1 noname 0.0394 61 H28 1.5611 6.1057 7.2899 H 1 noname 0.0394 62 H29 -0.2186 6.1057 7.2590 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 2 12 9 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 1 25 20 23 1 26 24 21 1 27 21 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 31 1 35 28 32 1 36 30 32 1 37 31 33 1 38 3 34 1 39 3 35 1 40 5 36 1 41 6 37 1 42 8 38 1 43 10 39 1 44 12 40 1 45 14 41 1 46 22 42 1 47 22 43 1 48 23 44 1 49 23 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1