REMARK Name = BDB020131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.680 -0.256 1.454 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.184 1.046 1.320 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.197 1.276 1.229 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.069 0.175 1.272 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.589 -1.139 1.399 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.205 -1.339 1.510 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.724 2.639 1.084 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -1.736 3.577 2.134 0.00 0.00 -0.037 A ATOM 9 C LIG 1 -1.212 3.251 3.506 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.239 4.861 1.883 0.00 0.00 +0.063 A ATOM 11 C LIG 1 -2.724 5.159 0.621 0.00 0.00 +0.213 A ATOM 12 F LIG 1 -3.204 6.391 0.397 0.00 0.00 -0.184 F ATOM 13 N LIG 1 -2.743 4.288 -0.403 0.00 0.00 -0.227 NA ATOM 14 C LIG 1 -2.247 3.055 -0.146 0.00 0.00 +0.122 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 2.975 0.342 0.910 0.00 0.00 -0.307 N ATOM 16 H LIG 1 2.582 0.961 0.215 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 2.138 -0.530 1.571 0.00 0.00 +0.244 C ATOM 18 O LIG 1 2.525 -1.506 2.204 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 4.398 0.097 0.825 0.00 0.00 +0.139 C BRANCH 19 26 ATOM 20 C LIG 1 5.955 0.428 -3.960 0.00 0.00 +0.045 C ATOM 21 C LIG 1 5.490 -0.419 -2.809 0.00 0.00 -0.032 A ATOM 22 C LIG 1 5.350 -1.811 -2.924 0.00 0.00 +0.044 A ATOM 23 CL LIG 1 5.708 -2.637 -4.399 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 4.911 -2.572 -1.839 0.00 0.00 +0.020 A ATOM 25 C LIG 1 4.610 -1.955 -0.625 0.00 0.00 +0.006 A ATOM 26 C LIG 1 4.750 -0.569 -0.481 0.00 0.00 -0.030 A ATOM 27 C LIG 1 5.183 0.190 -1.580 0.00 0.00 +0.010 A ENDBRANCH 19 26 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 28 ATOM 28 C LIG 1 -2.532 -2.323 1.466 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 N LIG 1 -3.616 -2.223 0.510 0.00 0.00 -0.313 N ATOM 30 C LIG 1 -3.482 -2.312 -0.882 0.00 0.00 +0.204 A ATOM 31 N LIG 1 -2.423 -2.436 -1.598 0.00 0.00 -0.268 NA ATOM 32 H LIG 1 -1.603 -2.447 -0.992 0.00 0.00 +0.190 HD ATOM 33 N LIG 1 -4.794 -2.245 -1.356 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -5.138 -2.408 -2.746 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -5.680 -2.173 -0.294 0.00 0.00 +0.106 A ATOM 36 C LIG 1 -4.967 -2.156 0.840 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 6