@MOLECULE DB02560 42 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.0627 -1.2979 -0.1559 Cl 1 noname -0.0846 2 C1 -0.2450 0.1691 0.0038 C.2 1 noname -0.0126 3 C2 1.1396 0.2092 -0.1121 C.2 1 noname -0.0259 4 C3 -0.9558 1.3376 0.2512 C.2 1 noname -0.0259 5 C4 1.8134 1.4178 0.0195 C.2 1 noname -0.0469 6 C5 -0.2821 2.5463 0.3828 C.2 1 noname -0.0469 7 C6 1.1025 2.5864 0.2669 C.2 1 noname -0.0511 8 C7 1.8102 3.8559 0.4052 C.3 1 noname -0.0228 9 C8 1.9321 4.5237 -0.9660 C.3 1 noname 0.1125 10 N1 2.6155 5.7498 -0.8325 N.3 1 noname -0.0890 11 B1 2.7655 3.5410 -1.9805 B 1 noname -0.2589 12 C9 2.3480 6.7607 -1.6704 C.2 1 noname 0.0322 13 O1 2.8874 4.2088 -3.3517 O.3 1 noname -0.4006 14 O2 4.1626 3.2867 -1.4110 O.3 1 noname -0.4124 15 O3 2.0239 2.2106 -2.1254 O.3 1 noname -0.4124 16 O4 2.9539 7.8476 -1.5521 O.2 1 noname -0.2991 17 C10 1.3488 6.5926 -2.7216 C.3 1 noname 0.0094 18 C11 3.6090 3.3579 -4.2301 C.3 1 noname 0.0381 19 C12 3.7309 4.0257 -5.6013 C.3 1 noname 0.1112 20 N2 4.4738 3.1496 -6.5057 N.3 1 noname -0.3176 21 C13 4.4386 5.2953 -5.4630 C.2 1 noname 0.1448 22 O5 3.8785 6.3623 -5.7950 O.2 1 noname -0.2489 23 O6 5.6977 5.3167 -4.9767 O.3 1 noname -0.2134 24 H1 1.6970 -0.7072 -0.3061 H 1 noname 0.0638 25 H2 -2.0416 1.3062 0.3421 H 1 noname 0.0638 26 H3 2.8991 1.4492 -0.0713 H 1 noname 0.0626 27 H4 -0.8395 3.4627 0.5768 H 1 noname 0.0626 28 H5 1.1734 4.4882 1.0239 H 1 noname 0.0306 29 H6 2.8166 3.6033 0.7390 H 1 noname 0.0306 30 H7 0.9437 4.8246 -1.3133 H 1 noname 0.0284 31 H8 3.3134 5.9077 -0.1196 H 1 noname 0.1283 32 H9 4.1233 3.2939 -0.4519 H 1 noname 0.1620 33 H10 1.8270 1.8575 -1.2546 H 1 noname 0.1620 34 H11 1.1817 5.5299 -2.8975 H 1 noname 0.0324 35 H12 0.4144 7.0611 -2.4130 H 1 noname 0.0324 36 H13 1.7045 7.0611 -3.6393 H 1 noname 0.0324 37 H14 4.6086 3.2792 -3.8028 H 1 noname 0.0548 38 H15 2.9925 2.4660 -4.3426 H 1 noname 0.0548 39 H16 2.7559 4.2271 -6.0452 H 1 noname 0.0594 40 H17 4.0633 2.2813 -6.8181 H 1 noname 0.1192 41 H18 5.3975 3.4127 -6.8181 H 1 noname 0.1192 42 H19 5.6702 5.3162 -4.0171 H 1 noname 0.2213 @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 1 10 9 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 1 15 11 15 1 16 12 16 2 17 12 17 1 18 13 18 1 19 18 19 1 20 19 20 1 21 19 21 1 22 21 22 2 23 21 23 1 24 3 24 1 25 4 25 1 26 5 26 1 27 6 27 1 28 8 28 1 29 8 29 1 30 9 30 1 31 10 31 1 32 14 32 1 33 15 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 19 39 1 40 20 40 1 41 20 41 1 42 23 42 1 @SUBSTRUCTURE 1 noname 1