REMARK Name = BDB005514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.072 -0.018 -0.716 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.148 0.089 0.336 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.069 -0.140 -0.228 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.491 -0.300 0.144 0.00 0.00 +0.164 C ATOM 5 N LIG 1 -2.070 -0.636 -1.190 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.087 -0.706 -2.217 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.202 -1.106 -3.364 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.148 -0.358 -1.554 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.459 -0.266 -1.869 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.411 -0.927 -1.403 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.077 -0.484 -2.702 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.544 0.338 -3.443 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.361 -0.991 -2.937 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.024 -0.640 -4.183 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.083 -1.647 -1.956 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.550 -1.897 -0.756 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.455 -2.685 0.477 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.179 -1.543 -0.485 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.146 0.912 0.769 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -2.142 2.165 0.140 0.00 0.00 +0.130 A ATOM 21 F LIG 1 -1.513 2.328 -1.031 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -2.769 3.271 0.704 0.00 0.00 +0.058 A ATOM 23 C LIG 1 -3.422 3.134 1.923 0.00 0.00 +0.044 A ATOM 24 CL LIG 1 -4.201 4.491 2.636 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -3.450 1.901 2.573 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.817 0.794 1.999 0.00 0.00 +0.010 A ENDBRANCH 4 19 BRANCH 1 30 ATOM 27 C LIG 1 6.200 0.505 -0.488 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.689 -0.517 0.215 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 4.353 -0.685 0.121 0.00 0.00 +0.231 A ATOM 30 C LIG 1 3.516 0.143 -0.607 0.00 0.00 +0.097 A ATOM 31 C LIG 1 4.166 1.140 -1.302 0.00 0.00 +0.133 A ATOM 32 N LIG 1 5.497 1.355 -1.246 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 8.286 -0.229 0.264 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.553 0.761 -0.444 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.770 -1.728 0.823 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.715 -2.651 1.355 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.459 0.399 1.728 0.00 0.00 +0.083 C ATOM 38 C LIG 1 0.871 -0.615 2.708 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.092 1.834 2.100 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6