REMARK Name = BDB030436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.787 1.919 0.588 0.00 0.00 +0.058 A ATOM 2 C LIG 1 -3.134 0.603 0.196 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -2.315 -0.443 0.639 0.00 0.00 +0.062 A ATOM 4 C LIG 1 -1.192 -0.193 1.425 0.00 0.00 +0.129 A ATOM 5 F LIG 1 -0.442 -1.230 1.823 0.00 0.00 -0.205 F ATOM 6 C LIG 1 -0.834 1.103 1.801 0.00 0.00 -0.007 A ATOM 7 C LIG 1 -1.642 2.163 1.371 0.00 0.00 +0.021 A ENDROOT BRANCH 1 11 ATOM 8 N LIG 1 -3.711 4.143 0.988 0.00 0.00 -0.325 N ATOM 9 H LIG 1 -4.395 4.843 0.725 0.00 0.00 +0.145 HD ATOM 10 H LIG 1 -3.512 4.051 1.974 0.00 0.00 +0.145 HD ATOM 11 C LIG 1 -3.616 3.073 0.140 0.00 0.00 +0.243 C ATOM 12 O LIG 1 -4.215 3.060 -0.928 0.00 0.00 -0.270 OA ENDBRANCH 1 11 BRANCH 2 13 ATOM 13 N LIG 1 -4.300 0.366 -0.562 0.00 0.00 -0.312 N ATOM 14 H LIG 1 -4.559 1.167 -1.155 0.00 0.00 +0.152 HD BRANCH 13 15 ATOM 15 C LIG 1 -5.116 -0.760 -0.766 0.00 0.00 +0.067 A ATOM 16 C LIG 1 -5.853 -0.865 -1.959 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -5.785 0.126 -2.862 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -6.656 -1.966 -2.243 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -6.735 -3.000 -1.317 0.00 0.00 +0.016 A ATOM 20 I LIG 1 -7.927 -4.655 -1.713 0.00 0.00 -0.044 I ATOM 21 C LIG 1 -6.021 -2.928 -0.121 0.00 0.00 +0.016 A ATOM 22 C LIG 1 -5.216 -1.813 0.149 0.00 0.00 +0.027 A ENDBRANCH 13 15 ENDBRANCH 2 13 BRANCH 6 23 ATOM 23 C LIG 1 0.412 1.347 2.614 0.00 0.00 +0.076 C BRANCH 23 24 ATOM 24 C LIG 1 1.682 1.286 1.806 0.00 0.00 -0.003 A ATOM 25 C LIG 1 2.558 0.210 1.933 0.00 0.00 +0.168 A ATOM 26 F LIG 1 2.305 -0.781 2.801 0.00 0.00 -0.202 F ATOM 27 C LIG 1 3.715 0.181 1.159 0.00 0.00 +0.175 A ATOM 28 N LIG 1 4.049 1.134 0.267 0.00 0.00 -0.236 NA ATOM 29 C LIG 1 3.187 2.167 0.151 0.00 0.00 +0.113 A ATOM 30 C LIG 1 2.013 2.288 0.886 0.00 0.00 +0.026 A BRANCH 27 31 ATOM 31 N LIG 1 4.598 -0.928 1.202 0.00 0.00 -0.187 N ATOM 32 H LIG 1 4.642 -1.345 2.131 0.00 0.00 +0.176 HD BRANCH 31 33 ATOM 33 S LIG 1 4.159 -2.167 0.164 0.00 0.00 +0.111 S ATOM 34 O LIG 1 3.059 -1.798 -0.693 0.00 0.00 -0.138 OA ATOM 35 O LIG 1 4.115 -3.368 0.966 0.00 0.00 -0.138 OA BRANCH 33 36 ATOM 36 N LIG 1 5.545 -2.291 -0.791 0.00 0.00 -0.174 NA ATOM 37 H LIG 1 5.441 -3.107 -1.395 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 C LIG 1 5.907 -1.079 -1.542 0.00 0.00 +0.078 C ATOM 39 C LIG 1 7.009 -0.179 -1.062 0.00 0.00 +0.022 C ATOM 40 C LIG 1 7.213 -1.023 -2.285 0.00 0.00 +0.022 C ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 27 31 ENDBRANCH 23 24 ENDBRANCH 6 23 TORSDOF 9