REMARK Name = BDB011177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.030 4.604 0.391 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -3.051 3.239 0.035 0.00 0.00 +0.114 A ATOM 3 N LIG 1 -4.059 2.772 -0.729 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 -4.137 1.454 -0.983 0.00 0.00 +0.127 A ATOM 5 C LIG 1 -3.177 0.549 -0.580 0.00 0.00 +0.082 A ATOM 6 C LIG 1 -2.050 1.009 0.077 0.00 0.00 +0.070 A ATOM 7 N LIG 1 -0.984 0.066 0.251 0.00 0.00 -0.289 N ATOM 8 C LIG 1 -1.212 -1.323 0.210 0.00 0.00 +0.337 A ATOM 9 O LIG 1 -0.301 -2.087 0.541 0.00 0.00 -0.246 OA ATOM 10 N LIG 1 -2.473 -1.751 -0.224 0.00 0.00 -0.228 N ATOM 11 C LIG 1 -3.363 -0.873 -0.845 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.271 -1.189 -1.612 0.00 0.00 -0.266 OA ATOM 13 C LIG 1 -2.031 2.374 0.510 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -1.117 2.911 1.452 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -1.117 4.257 1.809 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -2.059 5.110 1.259 0.00 0.00 +0.048 A ENDROOT BRANCH 10 17 ATOM 17 C LIG 1 -2.804 -3.165 -0.251 0.00 0.00 +0.056 A ATOM 18 C LIG 1 -1.840 -4.172 -0.415 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -2.204 -5.523 -0.419 0.00 0.00 +0.043 A ATOM 20 CL LIG 1 -0.995 -6.731 -0.639 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -3.531 -5.905 -0.257 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.504 -4.926 -0.095 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -4.143 -3.575 -0.092 0.00 0.00 +0.026 A ENDBRANCH 10 17 BRANCH 7 24 ATOM 24 C LIG 1 0.435 0.518 0.169 0.00 0.00 +0.095 C ATOM 25 C LIG 1 1.109 0.030 -1.134 0.00 0.00 +0.042 C ATOM 26 C LIG 1 2.577 0.441 -1.181 0.00 0.00 +0.111 C ATOM 27 N LIG 1 3.273 0.118 0.077 0.00 0.00 -0.181 NA ATOM 28 C LIG 1 2.517 -0.628 1.095 0.00 0.00 +0.111 C ATOM 29 C LIG 1 1.259 0.167 1.427 0.00 0.00 +0.042 C BRANCH 27 30 ATOM 30 S LIG 1 4.949 0.195 0.122 0.00 0.00 +0.034 S ATOM 31 O LIG 1 5.367 0.102 1.504 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 5.327 1.335 -0.689 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 5.500 -1.294 -0.753 0.00 0.00 +0.142 C ATOM 34 C LIG 1 7.027 -1.293 -0.832 0.00 0.00 +0.033 C ATOM 35 C LIG 1 5.008 -2.578 -0.102 0.00 0.00 +0.033 C ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 7 24 BRANCH 1 37 ATOM 36 C LIG 1 -4.051 6.764 0.146 0.00 0.00 +0.277 C ATOM 37 O LIG 1 -4.032 5.377 -0.158 0.00 0.00 -0.493 OA ENDBRANCH 1 37 TORSDOF 5