REMARK Name = BDB036581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.035 0.580 -2.245 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.507 -0.254 -1.194 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.657 -1.219 -0.631 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.367 -1.297 -1.148 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.874 -0.497 -2.159 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.465 -0.943 -2.325 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.752 -1.938 -1.482 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.399 -2.162 -0.747 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.721 0.468 -2.734 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.548 2.366 -3.756 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.966 1.473 -2.731 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.831 -0.040 -0.724 0.00 0.00 -0.297 N ATOM 13 H LIG 1 5.395 0.412 -1.447 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.412 -0.390 0.444 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.732 -0.575 1.619 0.00 0.00 -0.264 N ATOM 16 H LIG 1 3.738 -0.469 1.781 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.518 -0.898 2.662 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.744 -0.860 2.138 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.742 -0.537 0.768 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 8.023 -1.159 2.960 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.212 -0.485 4.296 0.00 0.00 +0.010 C ATOM 22 C LIG 1 9.062 -0.079 3.128 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.360 -0.401 -3.236 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.139 0.472 -3.702 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -3.001 -0.743 -3.252 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.137 -2.155 -3.539 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.592 0.243 -4.139 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.554 -0.354 -1.617 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -4.330 -1.245 -0.875 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.736 -0.910 0.424 0.00 0.00 +0.054 A ATOM 31 C LIG 1 -4.345 0.298 1.016 0.00 0.00 -0.012 A ATOM 32 C LIG 1 -3.577 1.193 0.260 0.00 0.00 +0.054 A ATOM 33 C LIG 1 -3.209 0.883 -1.055 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.767 0.670 2.418 0.00 0.00 +0.149 C ATOM 35 O LIG 1 -5.105 -0.487 3.207 0.00 0.00 -0.372 OA ATOM 36 C LIG 1 -6.348 -0.237 3.876 0.00 0.00 +0.161 C ATOM 37 C LIG 1 -6.596 1.252 3.784 0.00 0.00 +0.031 C ATOM 38 C LIG 1 -5.988 1.582 2.445 0.00 0.00 +0.038 C ENDBRANCH 31 34 BRANCH 29 39 ATOM 39 O LIG 1 -4.813 -2.401 -1.422 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 -4.192 -3.551 -0.842 0.00 0.00 +0.277 C ENDBRANCH 29 39 BRANCH 33 41 ATOM 41 O LIG 1 -2.458 1.794 -1.757 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -3.252 2.924 -2.131 0.00 0.00 +0.277 C ENDBRANCH 33 41 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10