REMARK Name = BDB005893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.741 3.220 -2.402 0.00 0.00 +0.140 A ATOM 2 N LIG 1 -1.087 3.457 -1.253 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -0.662 2.422 -0.480 0.00 0.00 +0.100 A ATOM 4 C LIG 1 -0.940 1.121 -0.911 0.00 0.00 +0.097 A ATOM 5 C LIG 1 -1.691 0.899 -2.064 0.00 0.00 +0.096 A ATOM 6 N LIG 1 -1.919 -0.437 -2.262 0.00 0.00 -0.214 NA ATOM 7 C LIG 1 -1.317 -1.047 -1.270 0.00 0.00 +0.200 A ATOM 8 N LIG 1 -0.618 -0.154 -0.484 0.00 0.00 -0.310 N ATOM 9 C LIG 1 -2.122 1.971 -2.844 0.00 0.00 +0.075 A ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 0.032 2.791 0.741 0.00 0.00 +0.022 A ATOM 11 C LIG 1 1.266 3.454 0.704 0.00 0.00 +0.033 A ATOM 12 C LIG 1 1.903 3.799 1.891 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 3.426 4.588 1.868 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 1.283 3.483 3.090 0.00 0.00 +0.130 A ATOM 15 N LIG 1 0.083 2.863 3.175 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 -0.517 2.548 2.001 0.00 0.00 +0.120 A ENDBRANCH 3 10 BRANCH 7 17 ATOM 17 N LIG 1 -1.339 -2.382 -0.994 0.00 0.00 -0.289 N ATOM 18 C LIG 1 -2.620 -2.819 -0.338 0.00 0.00 +0.132 C ATOM 19 C LIG 1 -2.877 -4.326 -0.591 0.00 0.00 +0.187 C ATOM 20 O LIG 1 -3.032 -4.649 -1.985 0.00 0.00 -0.376 OA ATOM 21 C LIG 1 -2.266 -3.788 -2.845 0.00 0.00 +0.179 C ATOM 22 C LIG 1 -1.005 -3.232 -2.170 0.00 0.00 +0.136 C BRANCH 18 23 ATOM 23 C LIG 1 -2.588 -2.476 1.145 0.00 0.00 -0.025 A ATOM 24 C LIG 1 -1.763 -3.165 2.048 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -1.723 -2.802 3.396 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.503 -1.744 3.858 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.322 -1.047 2.975 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.365 -1.408 1.627 0.00 0.00 +0.005 A ENDBRANCH 18 23 ENDBRANCH 7 17 BRANCH 1 29 ATOM 29 N LIG 1 -2.171 4.372 -3.096 0.00 0.00 -0.204 N ATOM 30 H LIG 1 -2.756 4.223 -3.915 0.00 0.00 +0.175 HD BRANCH 29 32 ATOM 31 C LIG 1 -1.048 6.543 -1.932 0.00 0.00 +0.218 C ATOM 32 S LIG 1 -1.019 5.547 -3.410 0.00 0.00 +0.041 S ATOM 33 O LIG 1 -1.591 6.346 -4.476 0.00 0.00 -0.155 OA ATOM 34 O LIG 1 0.283 4.939 -3.575 0.00 0.00 -0.155 OA ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 8 35 ATOM 35 C LIG 1 0.338 -0.521 0.547 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 1.808 -0.287 0.141 0.00 0.00 +0.009 C ATOM 37 C LIG 1 2.232 -1.252 -0.986 0.00 0.00 +0.005 C ATOM 38 C LIG 1 3.740 -1.468 -0.996 0.00 0.00 +0.003 C ATOM 39 C LIG 1 4.213 -2.155 0.297 0.00 0.00 -0.014 C ATOM 40 C LIG 1 5.695 -1.861 0.537 0.00 0.00 +0.007 C ATOM 41 C LIG 1 3.357 -1.768 1.518 0.00 0.00 +0.003 C ATOM 42 C LIG 1 2.737 -0.383 1.369 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 7