REMARK Name = BDB038634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.150 1.238 0.321 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -1.790 1.232 -0.009 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -0.842 0.870 0.939 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.212 0.578 2.199 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -2.513 0.617 2.574 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.497 0.938 1.642 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.520 0.773 0.587 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.545 0.423 1.464 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.547 0.169 2.654 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.781 0.397 0.669 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.067 0.105 1.085 0.00 0.00 +0.019 A ATOM 12 C LIG 1 5.093 0.130 0.130 0.00 0.00 -0.021 A ATOM 13 C LIG 1 4.787 0.470 -1.209 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.471 0.773 -1.618 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.474 0.722 -0.648 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.004 0.973 -0.768 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.158 1.104 -3.054 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.248 2.109 -3.175 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.644 0.041 -3.725 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.251 1.504 -3.761 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.519 -0.166 0.534 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 6.603 -1.316 1.375 0.00 0.00 -0.373 OA BRANCH 22 23 ATOM 23 C LIG 1 6.543 -2.559 0.678 0.00 0.00 +0.188 C BRANCH 23 24 ATOM 24 C LIG 1 7.905 -2.972 0.123 0.00 0.00 +0.184 C BRANCH 24 25 ATOM 25 O LIG 1 7.830 -4.227 -0.543 0.00 0.00 -0.393 OA ATOM 26 H LIG 1 7.221 -4.130 -1.295 0.00 0.00 +0.209 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 -4.262 0.819 -1.928 0.00 0.00 +0.030 A ATOM 28 C LIG 1 -4.184 1.524 -0.697 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -5.129 2.543 -0.453 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -6.110 2.859 -1.395 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -6.154 2.166 -2.596 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -7.092 2.475 -3.500 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -5.242 1.158 -2.873 0.00 0.00 +0.050 A BRANCH 27 36 ATOM 34 C LIG 1 -4.228 -2.088 -0.789 0.00 0.00 +0.152 C ATOM 35 N LIG 1 -3.310 -1.515 -1.736 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -3.327 -0.251 -2.271 0.00 0.00 +0.164 A ATOM 37 N LIG 1 -2.318 -0.148 -3.117 0.00 0.00 -0.129 NA ATOM 38 N LIG 1 -1.622 -1.334 -3.108 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -2.232 -2.145 -2.278 0.00 0.00 +0.225 A ENDBRANCH 27 36 ENDBRANCH 1 28 BRANCH 5 40 ATOM 40 C LIG 1 -2.808 0.281 4.022 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -4.035 -0.501 4.428 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.920 0.953 4.791 0.00 0.00 +0.010 C ENDBRANCH 5 40 TORSDOF 10