REMARK Name = BDB038529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.656 -0.652 0.183 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -0.591 0.104 0.683 0.00 0.00 +0.052 A ATOM 3 C LIG 1 0.709 -0.202 0.307 0.00 0.00 +0.129 A ATOM 4 N LIG 1 0.979 -1.230 -0.529 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -0.035 -1.988 -1.016 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -1.356 -1.715 -0.674 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.814 0.538 0.764 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.808 1.665 1.571 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.885 2.290 2.059 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.214 2.048 1.764 0.00 0.00 +0.042 A ATOM 11 C LIG 1 3.732 3.100 2.496 0.00 0.00 +0.013 A ATOM 12 C LIG 1 5.118 3.247 2.517 0.00 0.00 +0.001 A ATOM 13 C LIG 1 5.945 2.350 1.814 0.00 0.00 +0.013 A ATOM 14 C LIG 1 5.404 1.282 1.072 0.00 0.00 +0.060 A ATOM 15 C LIG 1 4.018 1.151 1.063 0.00 0.00 -0.006 A ATOM 16 C LIG 1 3.158 0.137 0.378 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 6.280 0.319 0.316 0.00 0.00 +0.418 C ATOM 18 F LIG 1 6.112 -0.966 0.732 0.00 0.00 -0.166 F ATOM 19 F LIG 1 7.610 0.582 0.433 0.00 0.00 -0.166 F ATOM 20 F LIG 1 6.011 0.318 -1.018 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 22 ATOM 21 C LIG 1 -4.037 0.009 -0.403 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -3.050 -0.336 0.550 0.00 0.00 -0.007 A ATOM 23 C LIG 1 -3.428 -0.399 1.906 0.00 0.00 +0.010 A ATOM 24 C LIG 1 -4.743 -0.148 2.308 0.00 0.00 +0.019 A ATOM 25 C LIG 1 -5.716 0.166 1.358 0.00 0.00 +0.052 A ATOM 26 C LIG 1 -5.363 0.240 0.009 0.00 0.00 +0.031 A BRANCH 21 29 ATOM 27 C LIG 1 -2.292 2.194 -1.831 0.00 0.00 +0.152 C ATOM 28 N LIG 1 -2.962 1.073 -2.433 0.00 0.00 -0.317 N ATOM 29 C LIG 1 -3.747 0.120 -1.831 0.00 0.00 +0.164 A ATOM 30 N LIG 1 -4.219 -0.677 -2.772 0.00 0.00 -0.129 NA ATOM 31 N LIG 1 -3.712 -0.270 -3.983 0.00 0.00 -0.138 NA ATOM 32 C LIG 1 -2.961 0.781 -3.764 0.00 0.00 +0.225 A ENDBRANCH 21 29 BRANCH 25 33 ATOM 33 C LIG 1 -7.067 0.414 1.766 0.00 0.00 +0.099 C ATOM 34 N LIG 1 -8.158 0.623 2.103 0.00 0.00 -0.191 NA ENDBRANCH 25 33 ENDBRANCH 1 22 BRANCH 5 35 ATOM 35 C LIG 1 0.295 -3.121 -1.956 0.00 0.00 +0.038 C ATOM 36 C LIG 1 0.087 -4.553 -1.516 0.00 0.00 +0.010 C ATOM 37 C LIG 1 1.479 -4.019 -1.677 0.00 0.00 +0.010 C ENDBRANCH 5 35 TORSDOF 6