REMARK Name = BDB029975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.737 0.319 -0.651 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.817 -0.304 0.170 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.141 -0.243 -0.730 0.00 0.00 +0.262 C ATOM 4 N LIG 1 2.087 0.375 -1.380 0.00 0.00 -0.228 N ATOM 5 H LIG 1 2.239 1.222 -1.936 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.947 -1.014 0.209 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.924 -0.349 -0.962 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.596 -0.594 -0.573 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.520 0.062 -1.194 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.785 0.973 -2.215 0.00 0.00 +0.154 A ATOM 11 F LIG 1 3.779 1.620 -2.826 0.00 0.00 -0.203 F ATOM 12 C LIG 1 6.098 1.223 -2.612 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 6.426 2.345 -3.878 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 7.164 0.569 -1.992 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 11.373 -1.884 0.622 0.00 0.00 +0.150 C ATOM 16 N LIG 1 9.958 -1.730 0.407 0.00 0.00 -0.339 N ATOM 17 C LIG 1 9.359 -0.822 -0.423 0.00 0.00 +0.115 A ATOM 18 C LIG 1 8.005 -1.055 -0.292 0.00 0.00 +0.089 A ATOM 19 N LIG 1 7.786 -2.081 0.599 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 8.976 -2.465 1.001 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.168 1.847 -0.150 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.409 1.945 1.272 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.726 2.813 -1.076 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.590 1.705 -0.463 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -2.383 0.949 0.610 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -3.889 1.150 0.389 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -4.732 0.543 1.528 0.00 0.00 +0.074 C ATOM 28 C LIG 1 -4.048 -0.656 2.201 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -3.175 -1.425 1.218 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -2.051 -0.554 0.648 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 N LIG 1 -6.045 0.170 1.030 0.00 0.00 -0.307 N ATOM 32 H LIG 1 -6.206 -0.759 0.646 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -7.038 1.092 0.770 0.00 0.00 +0.263 C ATOM 34 O LIG 1 -6.956 2.285 1.038 0.00 0.00 -0.269 OA BRANCH 33 35 ATOM 35 C LIG 1 -8.250 0.515 0.103 0.00 0.00 +0.125 A ATOM 36 N LIG 1 -8.189 -0.812 -0.211 0.00 0.00 -0.250 NA ATOM 37 C LIG 1 -9.279 -1.332 -0.816 0.00 0.00 +0.111 A ATOM 38 C LIG 1 -10.416 -0.600 -1.123 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -10.446 0.752 -0.793 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -9.344 1.327 -0.168 0.00 0.00 +0.033 A ENDBRANCH 33 35 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8