REMARK Name = BDB023523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.181 -0.553 1.180 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -2.490 0.870 1.046 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.536 1.556 0.324 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.522 2.733 0.020 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.486 0.595 -0.026 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.689 0.812 -0.729 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.556 -0.275 -0.940 0.00 0.00 -0.013 A ATOM 8 C LIG 1 1.183 -1.539 -0.407 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.011 -1.718 0.295 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.320 -2.925 0.781 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.848 -0.646 0.486 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -3.236 -1.431 0.484 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.999 -2.368 1.208 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.979 -3.144 0.581 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.212 -2.996 -0.783 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.431 -3.935 -1.550 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.469 -2.086 -1.528 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.489 -1.311 -0.900 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -1.120 -0.221 3.351 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -2.100 -0.888 2.570 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 2.890 -0.128 -1.684 0.00 0.00 +0.091 C ATOM 22 C LIG 1 2.920 1.070 -2.650 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 4.090 -0.126 -0.683 0.00 0.00 +0.027 C ATOM 24 C LIG 1 4.003 0.977 0.399 0.00 0.00 +0.022 C ATOM 25 C LIG 1 5.371 1.379 0.971 0.00 0.00 +0.084 C ATOM 26 N LIG 1 6.260 0.221 1.006 0.00 0.00 -0.305 NA ATOM 27 C LIG 1 7.465 0.489 1.788 0.00 0.00 +0.104 C ATOM 28 C LIG 1 6.604 -0.243 -0.345 0.00 0.00 +0.084 C ATOM 29 C LIG 1 5.468 -0.054 -1.364 0.00 0.00 +0.022 C ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 O LIG 1 2.987 -1.273 -2.551 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 3.601 -1.913 -2.155 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 7 21 BRANCH 2 32 ATOM 32 C LIG 1 -3.681 1.488 1.610 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -4.899 1.398 0.718 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -5.925 0.617 1.146 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -6.993 0.484 0.321 0.00 0.00 +0.131 A ATOM 36 C LIG 1 -7.098 1.109 -0.910 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -8.481 0.885 -1.900 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -6.054 1.925 -1.326 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -4.938 2.074 -0.503 0.00 0.00 +0.026 A ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 7