REMARK Name = BDB002003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.957 0.244 0.181 0.00 0.00 +0.055 C ATOM 2 C LIG 1 -1.974 1.400 0.452 0.00 0.00 +0.184 C ATOM 3 C LIG 1 -2.166 1.627 1.944 0.00 0.00 +0.208 C ATOM 4 N LIG 1 -3.341 1.711 2.474 0.00 0.00 -0.269 NA ATOM 5 H LIG 1 -3.216 1.901 3.477 0.00 0.00 +0.190 HD ATOM 6 O LIG 1 -1.085 1.815 2.731 0.00 0.00 -0.423 OA ATOM 7 C LIG 1 -0.026 1.144 2.304 0.00 0.00 +0.222 A ATOM 8 N LIG 1 1.155 1.136 2.975 0.00 0.00 -0.246 N ATOM 9 H LIG 1 1.412 1.662 3.803 0.00 0.00 +0.192 HD ATOM 10 N LIG 1 2.037 0.271 2.460 0.00 0.00 -0.170 NA ATOM 11 C LIG 1 1.374 -0.334 1.459 0.00 0.00 +0.106 A ATOM 12 C LIG 1 0.134 0.319 1.210 0.00 0.00 +0.047 A ENDROOT BRANCH 11 13 ATOM 13 C LIG 1 1.997 -1.625 0.795 0.00 0.00 +0.040 A ATOM 14 S LIG 1 3.633 -2.086 1.027 0.00 0.00 -0.095 S ATOM 15 C LIG 1 3.455 -3.472 0.044 0.00 0.00 +0.046 A ATOM 16 C LIG 1 2.164 -3.617 -0.410 0.00 0.00 +0.008 A ATOM 17 C LIG 1 1.319 -2.559 0.042 0.00 0.00 +0.018 A ENDBRANCH 11 13 BRANCH 1 19 ATOM 18 C LIG 1 0.554 1.135 -1.785 0.00 0.00 +0.008 C ATOM 19 C LIG 1 -0.480 0.112 -1.301 0.00 0.00 -0.008 C ATOM 20 C LIG 1 -1.657 0.047 -2.283 0.00 0.00 +0.008 C ENDBRANCH 1 19 BRANCH 2 21 ATOM 21 C LIG 1 -1.601 2.711 -0.103 0.00 0.00 +0.076 C ATOM 22 N LIG 1 -1.327 3.755 -0.529 0.00 0.00 -0.196 NA ENDBRANCH 2 21 TORSDOF 3