REMARK Name = BDB029856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.510 1.254 -2.486 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.163 0.315 -2.258 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.602 0.650 -1.326 0.00 0.00 +0.262 C ATOM 4 N LIG 1 1.995 1.413 -2.303 0.00 0.00 -0.228 N ATOM 5 H LIG 1 2.424 2.235 -2.733 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 1.971 -0.197 -0.695 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.029 0.307 0.258 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.672 0.122 -0.058 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.040 0.899 -1.043 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.780 1.871 -1.714 0.00 0.00 +0.154 A ATOM 11 F LIG 1 4.202 2.635 -2.655 0.00 0.00 -0.203 F ATOM 12 C LIG 1 6.127 2.063 -1.409 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 7.043 3.266 -2.237 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.752 1.288 -0.430 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 9.221 -1.838 3.399 0.00 0.00 +0.150 C ATOM 16 N LIG 1 8.034 -1.469 2.671 0.00 0.00 -0.339 N ATOM 17 C LIG 1 7.960 -0.525 1.683 0.00 0.00 +0.115 A ATOM 18 C LIG 1 6.638 -0.521 1.288 0.00 0.00 +0.089 A ATOM 19 N LIG 1 5.924 -1.442 2.021 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 6.789 -1.994 2.842 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -0.472 2.508 -1.901 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.820 2.250 -2.358 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.207 3.746 -2.231 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -0.378 2.297 -0.128 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -1.243 1.206 0.483 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -1.585 -0.146 -0.204 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -2.951 -0.090 0.525 0.00 0.00 +0.077 C ATOM 28 C LIG 1 -2.772 1.446 0.591 0.00 0.00 +0.027 C BRANCH 27 29 ATOM 29 N LIG 1 -4.087 -0.520 -0.291 0.00 0.00 -0.278 N ATOM 30 H LIG 1 -4.077 -0.461 -1.301 0.00 0.00 +0.152 HD ATOM 31 C LIG 1 -5.303 -0.847 0.234 0.00 0.00 +0.401 C ATOM 32 O LIG 1 -5.565 -0.885 1.425 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 -6.155 -1.110 -0.783 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -7.533 -1.479 -0.517 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -8.287 -0.347 0.189 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -8.155 -1.690 -1.907 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -7.617 -2.797 0.261 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9