REMARK Name = BDB005537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.834 -0.558 0.426 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.901 0.443 0.134 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.173 0.168 0.922 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.529 0.682 1.184 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.937 -0.244 2.291 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.925 -1.206 2.596 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.915 -2.091 3.436 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.158 -0.892 1.697 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.406 -1.332 1.423 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.172 -0.106 2.997 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -3.620 -1.085 3.899 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -4.835 -0.943 4.581 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -5.347 -2.174 5.671 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -5.621 0.183 4.372 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -6.787 0.341 5.014 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.205 1.167 3.489 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -3.990 1.023 2.807 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.417 0.600 -0.047 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.832 -0.634 -0.579 0.00 0.00 +0.045 A ATOM 20 C LIG 1 -3.627 -0.680 -1.723 0.00 0.00 +0.141 A ATOM 21 F LIG 1 -4.000 -1.877 -2.197 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -4.024 0.488 -2.365 0.00 0.00 +0.087 A ATOM 23 C LIG 1 -3.614 1.723 -1.852 0.00 0.00 +0.022 A ATOM 24 C LIG 1 -2.816 1.778 -0.704 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -4.836 0.428 -3.540 0.00 0.00 +0.102 C ATOM 26 N LIG 1 -5.493 0.425 -4.497 0.00 0.00 -0.191 NA ENDBRANCH 22 25 ENDBRANCH 4 18 BRANCH 1 30 ATOM 27 C LIG 1 5.573 -1.083 -1.323 0.00 0.00 +0.321 A ATOM 28 N LIG 1 4.511 -1.413 -2.067 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 3.306 -1.258 -1.482 0.00 0.00 +0.231 A ATOM 30 C LIG 1 3.127 -0.742 -0.211 0.00 0.00 +0.097 A ATOM 31 C LIG 1 4.297 -0.468 0.465 0.00 0.00 +0.133 A ATOM 32 N LIG 1 5.529 -0.608 -0.068 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 7.895 -1.010 -1.099 0.00 0.00 +0.280 C ATOM 34 O LIG 1 6.786 -1.245 -1.956 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 2.173 -1.620 -2.190 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 2.459 -2.314 -3.401 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.015 1.609 -0.736 0.00 0.00 +0.083 C ATOM 38 C LIG 1 0.804 1.286 -2.212 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.284 2.432 -0.510 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7