REMARK Name = BDB005299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.058 -0.045 0.318 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.004 -0.277 -0.578 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.042 0.444 -0.096 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.446 0.776 -0.428 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.724 1.779 0.656 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.625 1.947 1.544 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.518 2.664 2.525 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.593 1.094 1.009 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.698 0.801 1.279 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.962 2.489 0.754 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.843 2.615 -0.335 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.502 2.138 -1.543 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.063 3.288 -0.214 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.122 3.425 -1.568 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.434 3.862 0.997 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.573 3.766 2.085 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.353 3.089 1.962 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.376 -0.425 -0.353 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -4.147 -0.788 -1.471 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -5.011 -1.885 -1.420 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.113 -2.633 -0.251 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -6.175 -3.985 -0.190 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.361 -2.292 0.870 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.499 -1.194 0.820 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 2.677 -1.955 0.492 0.00 0.00 +0.131 A ATOM 26 C LIG 1 2.401 -0.610 0.200 0.00 0.00 +0.060 A ATOM 27 C LIG 1 3.450 0.225 -0.203 0.00 0.00 +0.028 A ATOM 28 C LIG 1 4.743 -0.290 -0.333 0.00 0.00 +0.038 A ATOM 29 C LIG 1 5.000 -1.645 -0.093 0.00 0.00 +0.016 A ATOM 30 C LIG 1 3.962 -2.478 0.322 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 5.821 0.599 -0.809 0.00 0.00 +0.246 C ATOM 32 N LIG 1 6.961 0.758 -0.023 0.00 0.00 -0.304 N ATOM 33 C LIG 1 7.016 0.483 1.407 0.00 0.00 +0.132 C ATOM 34 C LIG 1 8.042 1.571 -0.555 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.659 1.140 -1.901 0.00 0.00 -0.270 OA ENDBRANCH 28 31 BRANCH 25 37 ATOM 36 C LIG 1 1.533 -2.781 2.302 0.00 0.00 +0.277 C ATOM 37 O LIG 1 1.686 -2.820 0.881 0.00 0.00 -0.494 OA ENDBRANCH 25 37 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 0.089 -1.059 -1.807 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -0.627 -2.404 -1.697 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -0.375 -0.279 -3.038 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6