REMARK Name = BDB061393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.228 -2.587 0.799 0.00 0.00 +0.164 C ATOM 2 N LIG 1 2.468 -2.268 -0.422 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.112 -2.031 -0.565 0.00 0.00 +0.237 C ATOM 4 O LIG 1 0.689 -1.712 -1.680 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 3.285 -2.497 -1.608 0.00 0.00 +0.140 C ATOM 6 C LIG 1 4.394 -3.430 -1.124 0.00 0.00 +0.134 C ATOM 7 C LIG 1 4.636 -2.948 0.296 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 3.194 -0.160 1.183 0.00 0.00 -0.310 N ATOM 9 H LIG 1 3.079 -0.126 0.176 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 3.353 -1.399 1.767 0.00 0.00 +0.234 C ATOM 11 O LIG 1 3.673 -1.554 2.943 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.529 1.064 1.873 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 7.517 2.315 0.747 0.00 0.00 -0.010 A ATOM 14 C LIG 1 7.326 1.360 1.754 0.00 0.00 +0.009 A ATOM 15 C LIG 1 6.037 0.966 2.122 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.914 1.520 1.491 0.00 0.00 -0.030 A ATOM 17 C LIG 1 5.105 2.467 0.477 0.00 0.00 +0.006 A ATOM 18 C LIG 1 6.395 2.863 0.111 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 8.969 1.983 -2.118 0.00 0.00 +0.067 C ATOM 20 C LIG 1 9.508 2.603 -0.878 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.862 2.722 0.346 0.00 0.00 +0.042 A ATOM 22 S LIG 1 9.902 3.501 1.473 0.00 0.00 -0.075 S ATOM 23 C LIG 1 11.105 3.617 0.263 0.00 0.00 +0.156 A ATOM 24 N LIG 1 10.798 3.116 -0.912 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 3.944 -4.783 -1.069 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 3.646 -5.039 -1.960 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 0.169 -2.125 0.689 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -0.394 -3.553 1.081 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -1.934 -3.651 1.167 0.00 0.00 +0.013 C ATOM 30 C LIG 1 0.109 -3.916 2.503 0.00 0.00 +0.013 C ATOM 31 C LIG 1 0.082 -4.651 0.109 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -0.793 -1.013 0.650 0.00 0.00 -0.304 N ATOM 33 H LIG 1 -0.517 -0.165 1.129 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -1.806 -0.884 -0.283 0.00 0.00 +0.214 C ATOM 35 O LIG 1 -2.119 -1.741 -1.098 0.00 0.00 -0.276 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.496 0.468 -0.198 0.00 0.00 +0.096 C BRANCH 36 37 ATOM 37 C LIG 1 -3.714 0.558 -1.115 0.00 0.00 +0.009 C BRANCH 37 38 ATOM 38 C LIG 1 -4.264 1.978 -1.274 0.00 0.00 +0.002 C BRANCH 38 39 ATOM 39 C LIG 1 -4.682 2.633 0.046 0.00 0.00 +0.019 C BRANCH 39 40 ATOM 40 C LIG 1 -5.348 3.994 -0.172 0.00 0.00 +0.104 C BRANCH 40 41 ATOM 41 N LIG 1 -6.651 3.866 -0.792 0.00 0.00 -0.315 N ATOM 42 H LIG 1 -6.686 3.688 -1.787 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -7.785 3.631 -0.040 0.00 0.00 +0.217 C ATOM 44 O LIG 1 -7.797 3.651 1.188 0.00 0.00 -0.275 OA BRANCH 43 45 ATOM 45 C LIG 1 -9.024 3.331 -0.866 0.00 0.00 +0.130 C BRANCH 45 46 ATOM 46 C LIG 1 -9.303 1.851 -0.949 0.00 0.00 -0.039 A ATOM 47 C LIG 1 -10.066 1.221 0.045 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -10.305 -0.153 -0.009 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -9.776 -0.911 -1.053 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -9.006 -0.298 -2.041 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -8.769 1.077 -1.990 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 16