REMARK Name = BDB036161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.946 -2.389 -1.901 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.668 -2.575 -2.430 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -2.522 -3.098 -3.669 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -3.657 -3.351 -4.338 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -4.906 -3.134 -3.883 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -5.057 -2.632 -2.638 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.500 -2.234 -1.708 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.198 -2.130 -2.300 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.173 -1.127 -1.186 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.807 0.175 -1.675 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.288 -0.053 -1.979 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.986 -0.538 -0.779 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 2.428 -1.832 -0.342 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.946 -1.694 0.007 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.345 -1.026 -0.943 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 4.438 -0.613 -1.012 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 C LIG 1 5.262 -0.598 0.301 0.00 0.00 +0.003 C ATOM 18 C LIG 1 4.990 0.655 1.165 0.00 0.00 +0.005 C ATOM 19 C LIG 1 5.979 1.782 0.863 0.00 0.00 +0.008 C ATOM 20 C LIG 1 7.442 1.377 1.199 0.00 0.00 -0.017 C ATOM 21 C LIG 1 8.438 2.159 0.310 0.00 0.00 +0.091 C ATOM 22 C LIG 1 8.492 3.557 0.911 0.00 0.00 +0.306 C ATOM 23 F LIG 1 9.657 4.160 0.578 0.00 0.00 -0.197 F ATOM 24 F LIG 1 7.484 4.312 0.410 0.00 0.00 -0.197 F ATOM 25 C LIG 1 8.328 3.265 2.385 0.00 0.00 +0.202 C ATOM 26 O LIG 1 8.564 4.047 3.299 0.00 0.00 -0.291 OA ATOM 27 C LIG 1 7.834 1.853 2.617 0.00 0.00 +0.087 C ATOM 28 C LIG 1 7.643 -0.150 1.067 0.00 0.00 +0.008 C ATOM 29 C LIG 1 6.763 -0.745 -0.030 0.00 0.00 +0.005 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 30 ATOM 30 O LIG 1 -4.072 -1.863 -0.631 0.00 0.00 -0.434 OA BRANCH 30 32 ATOM 31 C LIG 1 -5.434 -1.332 1.228 0.00 0.00 +0.082 A ATOM 32 C LIG 1 -5.127 -2.220 0.180 0.00 0.00 +0.143 A ATOM 33 C LIG 1 -5.832 -3.426 0.089 0.00 0.00 +0.050 A ATOM 34 C LIG 1 -6.838 -3.725 1.016 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -7.106 -2.840 2.056 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -8.051 -3.144 2.952 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -6.396 -1.654 2.187 0.00 0.00 +0.055 A BRANCH 31 39 ATOM 38 N LIG 1 -4.968 1.120 0.957 0.00 0.00 -0.292 N ATOM 39 C LIG 1 -4.596 -0.142 1.449 0.00 0.00 +0.251 C ATOM 40 O LIG 1 -3.567 -0.349 2.092 0.00 0.00 -0.270 OA BRANCH 38 42 ATOM 41 C LIG 1 -4.660 3.308 2.120 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -4.028 2.228 1.243 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -3.426 2.814 -0.034 0.00 0.00 +0.028 C ENDBRANCH 38 42 BRANCH 38 44 ATOM 44 C LIG 1 -6.192 1.447 0.179 0.00 0.00 +0.070 C ATOM 45 C LIG 1 -6.270 0.740 -1.173 0.00 0.00 +0.028 C ATOM 46 C LIG 1 -7.482 1.299 0.984 0.00 0.00 +0.028 C ENDBRANCH 38 44 ENDBRANCH 31 39 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 8