REMARK Name = BDB018056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.120 -0.253 0.105 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.495 0.970 0.366 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.836 2.094 0.023 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.273 0.729 1.229 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -0.996 1.309 0.572 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.968 0.104 0.520 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.031 0.213 -0.548 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.293 0.163 0.048 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.463 0.244 -0.677 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.341 0.380 -2.061 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.081 0.428 -2.682 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.764 0.485 -3.026 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.173 0.018 1.423 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.938 -0.041 2.078 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.910 0.342 -1.923 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.031 -1.026 0.328 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -2.838 -0.025 1.816 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.452 -0.149 2.970 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.100 -0.789 1.232 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.450 -1.336 0.785 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.544 2.596 1.167 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.110 3.558 0.313 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -2.145 3.319 -1.008 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.643 4.749 0.808 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -3.341 5.909 -0.257 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.622 5.005 2.176 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.071 4.062 3.043 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.539 2.868 2.544 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 34 ATOM 29 C LIG 1 5.683 1.574 -2.850 0.00 0.00 +0.044 C ATOM 30 C LIG 1 5.117 0.395 -2.103 0.00 0.00 -0.035 A ATOM 31 C LIG 1 5.723 -0.874 -2.115 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.123 -1.914 -1.391 0.00 0.00 +0.017 A ATOM 33 C LIG 1 3.943 -1.704 -0.666 0.00 0.00 +0.024 A ATOM 34 C LIG 1 3.321 -0.450 -0.635 0.00 0.00 +0.037 A ATOM 35 C LIG 1 3.926 0.583 -1.364 0.00 0.00 +0.027 A BRANCH 31 36 ATOM 36 C LIG 1 6.980 -1.136 -2.880 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.591 -0.361 -3.591 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.433 -2.394 -2.716 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.246 -2.416 -3.263 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 31 36 ENDBRANCH 1 34 BRANCH 16 40 ATOM 40 C LIG 1 -1.551 -2.384 0.247 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -1.789 -3.096 1.543 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.892 -4.603 1.550 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -0.713 -3.932 2.195 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 6