@MOLECULE 174426 58 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.8719 -3.2481 -3.9270 Cl 1 noname -0.0829 2 C1 4.6946 -2.4053 -3.0611 C.2 1 noname -0.0034 3 C2 5.0927 -1.6968 -1.8830 C.2 1 noname -0.0190 4 C3 3.3472 -2.4336 -3.5400 C.2 1 noname -0.0190 5 C4 4.0925 -0.9917 -1.1533 C.2 1 noname -0.0233 6 C5 2.3632 -1.7196 -2.8017 C.2 1 noname -0.0233 7 C6 2.7190 -0.9949 -1.5958 C.2 1 noname -0.0262 8 C7 1.7499 -0.3047 -0.8027 C.2 1 noname 0.0303 9 N1 2.1319 0.7863 -0.0383 N.2 1 noname -0.2032 10 C8 0.4010 -0.7614 -0.7344 C.2 1 noname -0.0091 11 C9 1.2939 1.4492 0.7984 C.2 1 noname 0.0513 12 C10 -0.5122 -0.0992 0.0900 C.2 1 noname -0.0134 13 N2 1.7221 2.4779 1.6107 N.2 1 noname -0.2304 14 C11 -0.0544 1.0102 0.8508 C.2 1 noname -0.0109 15 C12 0.8845 3.1191 2.4712 C.2 1 noname 0.0951 16 C13 -0.8827 1.7203 1.7274 C.2 1 noname 0.0566 17 N3 -0.3991 2.7199 2.4763 N.2 1 noname -0.2371 18 N4 1.1948 4.1116 3.3682 N.3 1 noname -0.0561 19 N5 -2.1460 1.4348 1.9876 N.3 1 noname -0.0853 20 C14 2.3754 4.0014 4.1896 C.3 1 noname 0.0188 21 C15 0.2896 5.2305 3.5624 C.3 1 noname 0.0188 22 C16 -3.1762 2.0795 1.2040 C.3 1 noname 0.0365 23 C17 -2.2930 0.7023 3.2207 C.3 1 noname 0.0284 24 C18 2.1105 4.3166 5.7003 C.3 1 noname 0.0113 25 C19 -0.2336 5.2549 5.0286 C.3 1 noname 0.0113 26 C20 -4.4450 2.2204 2.0820 C.3 1 noname 0.0625 27 C21 -3.4968 1.2214 -0.0215 C.3 1 noname -0.0469 28 C22 -3.0423 1.7291 4.1169 C.3 1 noname 0.0599 29 N6 0.6926 4.6607 6.0467 N.3 1 noname -0.3037 30 O1 -4.2151 2.3634 3.5085 O.3 1 noname -0.3783 31 C23 0.6715 5.4766 7.2597 C.3 1 noname -0.0132 32 H1 6.1307 -1.6943 -1.5502 H 1 noname 0.0638 33 H2 3.0779 -2.9835 -4.4418 H 1 noname 0.0638 34 H3 4.3792 -0.4479 -0.2532 H 1 noname 0.0630 35 H4 1.3341 -1.7278 -3.1609 H 1 noname 0.0630 36 H5 0.0662 -1.6209 -1.3152 H 1 noname 0.0645 37 H6 -1.5474 -0.4370 0.1380 H 1 noname 0.0632 38 H7 2.6573 2.9508 4.1190 H 1 noname 0.0449 39 H8 3.0444 4.7721 3.8068 H 1 noname 0.0449 40 H9 0.8970 6.1228 3.4105 H 1 noname 0.0449 41 H10 -0.5596 5.0316 2.9088 H 1 noname 0.0449 42 H11 -2.7794 3.0463 0.8944 H 1 noname 0.0492 43 H12 -2.9465 -0.1459 3.0167 H 1 noname 0.0459 44 H13 -1.2921 0.5357 3.6189 H 1 noname 0.0459 45 H14 2.3112 3.3945 6.2458 H 1 noname 0.0443 46 H15 2.6767 5.2195 5.9291 H 1 noname 0.0443 47 H16 -0.3153 6.3057 5.3065 H 1 noname 0.0443 48 H17 -1.1162 4.6156 5.0487 H 1 noname 0.0443 49 H18 -4.9216 3.1577 1.7949 H 1 noname 0.0582 50 H19 -4.9919 1.2816 1.9944 H 1 noname 0.0582 51 H20 -3.4271 0.1668 0.2450 H 1 noname 0.0247 52 H21 -4.5069 1.4431 -0.3661 H 1 noname 0.0247 53 H22 -2.7849 1.4431 -0.8166 H 1 noname 0.0247 54 H23 -3.4470 1.1698 4.9605 H 1 noname 0.0580 55 H24 -2.3512 2.5538 4.2911 H 1 noname 0.0580 56 H25 0.6563 4.8266 8.1345 H 1 noname 0.0394 57 H26 1.5611 6.1057 7.2899 H 1 noname 0.0394 58 H27 -0.2186 6.1057 7.2590 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 19 1 21 16 17 1 22 18 20 1 23 18 21 1 24 22 19 1 25 19 23 1 26 20 24 1 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 1 31 24 29 1 32 25 29 1 33 26 30 1 34 28 30 1 35 29 31 1 36 3 32 1 37 4 33 1 38 5 34 1 39 6 35 1 40 10 36 1 41 12 37 1 42 20 38 1 43 20 39 1 44 21 40 1 45 21 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 24 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 27 53 1 58 28 54 1 59 28 55 1 60 31 56 1 61 31 57 1 62 31 58 1 @SUBSTRUCTURE 1 noname 1