REMARK Name = BDB000131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.014 2.156 -1.610 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -3.057 1.246 -1.380 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -2.749 -0.073 -1.033 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -1.438 -0.523 -0.930 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.392 0.369 -1.191 0.00 0.00 +0.044 A ATOM 6 C LIG 1 0.906 -0.173 -1.085 0.00 0.00 +0.134 A ATOM 7 N LIG 1 1.119 -1.449 -0.721 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.038 -2.198 -0.487 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -1.233 -1.796 -0.585 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.692 1.715 -1.522 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.386 4.446 -1.867 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.383 3.436 -1.935 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.026 0.650 -1.384 0.00 0.00 -0.297 N ATOM 14 H LIG 1 1.898 1.048 -2.310 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 3.378 0.391 -1.101 0.00 0.00 +0.069 A ATOM 16 C LIG 1 3.842 -0.387 -0.059 0.00 0.00 +0.139 A ATOM 17 N LIG 1 5.149 -0.560 0.250 0.00 0.00 -0.221 NA ATOM 18 C LIG 1 6.040 0.090 -0.498 0.00 0.00 +0.222 A ATOM 19 N LIG 1 5.718 0.900 -1.519 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 4.397 1.037 -1.779 0.00 0.00 +0.139 A BRANCH 18 21 ATOM 21 N LIG 1 7.405 -0.023 -0.285 0.00 0.00 -0.250 N ATOM 22 H LIG 1 7.937 0.542 -0.926 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 8.010 -0.727 0.723 0.00 0.00 +0.250 C ATOM 24 O LIG 1 7.470 -1.333 1.639 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C LIG 1 9.501 -0.703 0.695 0.00 0.00 +0.039 A ATOM 26 C LIG 1 10.188 -0.727 1.917 0.00 0.00 +0.036 A ATOM 27 C LIG 1 11.582 -0.712 1.931 0.00 0.00 +0.077 A ATOM 28 CL LIG 1 12.416 -0.726 3.437 0.00 0.00 -0.081 Cl ATOM 29 C LIG 1 12.288 -0.684 0.730 0.00 0.00 +0.142 A ATOM 30 F LIG 1 13.629 -0.668 0.722 0.00 0.00 -0.204 F ATOM 31 C LIG 1 11.615 -0.678 -0.489 0.00 0.00 +0.040 A ATOM 32 C LIG 1 10.219 -0.692 -0.511 0.00 0.00 +0.016 A ENDBRANCH 23 25 ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 33 ATOM 33 O LIG 1 -4.328 1.749 -1.488 0.00 0.00 -0.488 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.442 0.858 -1.473 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 -5.969 0.678 -0.051 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 -7.169 -0.273 -0.027 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 -7.774 -0.399 1.306 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 -9.030 -1.182 1.268 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -8.853 -2.645 1.706 0.00 0.00 +0.175 C ATOM 40 O LIG 1 -8.352 -2.778 3.042 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 -7.572 -1.651 3.465 0.00 0.00 +0.175 C ATOM 42 C LIG 1 -6.837 -0.972 2.300 0.00 0.00 +0.112 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 10