REMARK Name = BDB065175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.476 -0.477 -0.423 0.00 0.00 +0.103 A ATOM 2 N LIG 1 3.295 0.221 -0.566 0.00 0.00 -0.350 N ATOM 3 H LIG 1 3.154 0.937 -1.268 0.00 0.00 +0.166 HD ATOM 4 C LIG 1 2.363 -0.192 0.353 0.00 0.00 +0.052 A ATOM 5 C LIG 1 2.943 -1.213 1.096 0.00 0.00 +0.019 A ATOM 6 C LIG 1 2.186 -1.805 2.109 0.00 0.00 +0.123 A ATOM 7 N LIG 1 0.918 -1.386 2.356 0.00 0.00 -0.239 NA ATOM 8 C LIG 1 0.365 -0.406 1.607 0.00 0.00 +0.125 A ATOM 9 C LIG 1 1.059 0.244 0.591 0.00 0.00 +0.070 A ATOM 10 C LIG 1 4.257 -1.402 0.586 0.00 0.00 +0.042 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 7.300 -0.623 0.515 0.00 0.00 +0.132 C ATOM 12 N LIG 1 6.885 -0.569 -0.878 0.00 0.00 -0.302 N ATOM 13 C LIG 1 5.602 -0.226 -1.303 0.00 0.00 +0.262 C ATOM 14 O LIG 1 5.409 0.273 -2.412 0.00 0.00 -0.268 OA ATOM 15 C LIG 1 7.955 -0.556 -1.859 0.00 0.00 +0.132 C ENDBRANCH 1 13 BRANCH 8 16 ATOM 16 N LIG 1 -0.939 -0.062 1.967 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -1.184 -0.569 2.814 0.00 0.00 +0.154 HD BRANCH 16 18 ATOM 18 C LIG 1 -2.063 0.389 1.249 0.00 0.00 +0.051 A ATOM 19 C LIG 1 -3.187 0.884 1.949 0.00 0.00 +0.064 A ATOM 20 CL LIG 1 -3.223 0.878 3.681 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -4.307 1.384 1.281 0.00 0.00 +0.050 A ATOM 22 C LIG 1 -4.324 1.381 -0.113 0.00 0.00 +0.107 A ATOM 23 C LIG 1 -3.222 0.919 -0.834 0.00 0.00 +0.030 A ATOM 24 C LIG 1 -2.105 0.425 -0.153 0.00 0.00 +0.026 A BRANCH 22 25 ATOM 25 S LIG 1 -5.735 2.041 -0.977 0.00 0.00 +0.060 S ATOM 26 O LIG 1 -5.279 2.452 -2.288 0.00 0.00 -0.153 OA ATOM 27 O LIG 1 -6.383 2.977 -0.084 0.00 0.00 -0.153 OA BRANCH 25 28 ATOM 28 N LIG 1 -6.743 0.685 -1.160 0.00 0.00 -0.183 NA ATOM 29 C LIG 1 -6.294 -0.364 -2.091 0.00 0.00 +0.131 C ATOM 30 C LIG 1 -7.382 0.152 0.055 0.00 0.00 +0.131 C ENDBRANCH 25 28 ENDBRANCH 22 25 ENDBRANCH 16 18 ENDBRANCH 8 16 TORSDOF 5