REMARK Name = BDB018038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.580 -0.006 -0.280 0.00 0.00 -0.270 N ATOM 2 C LIG 1 2.000 -1.272 -0.161 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.345 -2.211 0.542 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.823 -1.368 -1.110 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -0.464 -1.752 -0.361 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.462 -0.628 -0.739 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.579 -0.470 0.266 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.806 -0.699 -0.363 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.008 -0.636 0.308 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.960 -0.333 1.669 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.737 -0.101 2.322 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.428 -0.237 2.565 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.616 -0.976 -1.709 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.347 -1.168 -2.379 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.530 -0.170 1.618 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -0.573 0.566 -0.886 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -2.268 -0.953 -2.050 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -1.823 -1.131 -3.174 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.613 0.055 -1.612 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.925 0.773 -1.302 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -0.950 -3.181 -0.545 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -1.517 -3.858 0.548 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.608 -3.228 1.731 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -1.995 -5.164 0.429 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -2.697 -5.968 1.780 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -1.916 -5.824 -0.793 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -1.362 -5.171 -1.893 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -0.885 -3.861 -1.772 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 6.016 1.441 1.786 0.00 0.00 +0.059 A ATOM 30 C LIG 1 5.446 0.217 2.139 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.316 -0.261 1.460 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.730 0.466 0.415 0.00 0.00 +0.036 A ATOM 33 C LIG 1 4.317 1.697 0.075 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.447 2.181 0.749 0.00 0.00 +0.017 A BRANCH 29 36 ATOM 35 O LIG 1 7.759 1.320 3.444 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.210 1.908 2.531 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 7.663 3.097 2.094 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.438 3.274 2.669 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 1 32 BRANCH 16 39 ATOM 39 C LIG 1 -1.144 1.750 -1.549 0.00 0.00 +0.090 C BRANCH 39 40 ATOM 40 C LIG 1 -1.940 2.622 -0.583 0.00 0.00 +0.014 C ATOM 41 C LIG 1 -2.203 4.073 -1.060 0.00 0.00 +0.080 C ATOM 42 C LIG 1 -2.007 4.525 0.406 0.00 0.00 +0.250 C ATOM 43 F LIG 1 -1.346 5.692 0.573 0.00 0.00 -0.206 F ATOM 44 F LIG 1 -3.139 4.603 1.141 0.00 0.00 -0.206 F ATOM 45 C LIG 1 -1.169 3.244 0.610 0.00 0.00 +0.080 C ENDBRANCH 39 40 ENDBRANCH 16 39 TORSDOF 6