REMARK Name = BDB019202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.233 2.131 1.896 0.00 0.00 +0.044 C ATOM 2 C LIG 1 5.204 1.171 1.338 0.00 0.00 -0.036 A ATOM 3 C LIG 1 5.309 -0.259 1.582 0.00 0.00 +0.064 A ATOM 4 C LIG 1 4.378 -1.210 1.079 0.00 0.00 +0.045 A ATOM 5 C LIG 1 3.336 -0.653 0.326 0.00 0.00 +0.094 A ATOM 6 C LIG 1 3.267 0.783 0.114 0.00 0.00 +0.023 A ATOM 7 C LIG 1 2.158 0.997 -0.640 0.00 0.00 +0.049 A ATOM 8 C LIG 1 1.343 2.027 -1.303 0.00 0.00 +0.076 C ATOM 9 C LIG 1 0.018 1.246 -1.612 0.00 0.00 +0.089 C ATOM 10 N LIG 1 -1.208 1.390 -0.768 0.00 0.00 -0.279 NA ATOM 11 C LIG 1 -1.903 0.055 -0.939 0.00 0.00 +0.135 C ATOM 12 C LIG 1 -3.103 -0.232 -0.049 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -4.280 -0.177 -0.802 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -5.534 -0.394 -0.265 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -5.599 -0.703 1.091 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -4.434 -0.806 1.866 0.00 0.00 +0.020 A ATOM 17 CL LIG 1 -7.130 -0.990 1.823 0.00 0.00 -0.083 Cl ATOM 18 N LIG 1 -3.995 0.051 -2.136 0.00 0.00 -0.283 N ATOM 19 H LIG 1 -4.668 0.072 -2.888 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -3.176 -0.579 1.294 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -0.763 -0.985 -0.889 0.00 0.00 +0.082 C ATOM 22 C LIG 1 -2.628 0.112 -2.356 0.00 0.00 +0.243 C ATOM 23 O LIG 1 -2.108 0.201 -3.459 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 0.394 -0.269 -1.594 0.00 0.00 +0.135 C ATOM 25 N LIG 1 1.633 -0.237 -0.835 0.00 0.00 -0.262 N ATOM 26 N LIG 1 2.292 -1.255 -0.286 0.00 0.00 -0.171 NA ATOM 27 C LIG 1 4.147 1.747 0.580 0.00 0.00 +0.016 A ENDROOT BRANCH 21 28 ATOM 28 C LIG 1 -1.095 -2.383 -1.387 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -1.436 -3.378 -0.454 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.450 -3.070 0.853 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.764 -4.674 -0.855 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -2.189 -5.871 0.307 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.755 -5.006 -2.207 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.419 -4.037 -3.150 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.092 -2.738 -2.745 0.00 0.00 +0.007 A ENDBRANCH 21 28 BRANCH 3 36 ATOM 36 C LIG 1 6.425 -0.789 2.420 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.052 -0.195 3.276 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 6.721 -2.068 2.119 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 7.465 -2.286 2.719 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 3 36 BRANCH 10 40 ATOM 40 C LIG 1 -0.956 1.774 0.624 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.047 2.716 1.059 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.774 3.758 2.116 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.986 4.177 0.688 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 10 40 TORSDOF 5