REMARK Name = BDB036312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.753 -1.767 -1.144 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.712 -0.892 -1.545 0.00 0.00 +0.009 A ATOM 3 C LIG 1 0.647 -1.201 -1.355 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.947 -2.429 -0.778 0.00 0.00 -0.040 A ATOM 5 C LIG 1 2.289 -2.982 -0.403 0.00 0.00 +0.036 C ATOM 6 C LIG 1 1.960 -4.466 -0.196 0.00 0.00 +0.009 C ATOM 7 C LIG 1 0.502 -4.527 0.273 0.00 0.00 +0.036 C ATOM 8 C LIG 1 -0.068 -3.311 -0.390 0.00 0.00 -0.044 A ATOM 9 C LIG 1 -1.408 -2.996 -0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -3.204 -1.324 -1.363 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 -2.796 -0.719 1.671 0.00 0.00 +0.046 C ATOM 12 C LIG 1 -3.379 0.277 0.709 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -3.740 1.565 1.176 0.00 0.00 +0.116 A ATOM 14 N LIG 1 -3.675 2.095 2.443 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 -4.125 3.341 2.400 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 -4.465 3.599 1.125 0.00 0.00 -0.247 N ATOM 17 C LIG 1 -4.987 4.896 0.788 0.00 0.00 +0.175 C ATOM 18 C LIG 1 -4.248 2.523 0.308 0.00 0.00 +0.089 A ATOM 19 C LIG 1 -4.432 2.294 -1.053 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -4.071 1.030 -1.523 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.548 0.017 -0.683 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 -4.277 -2.394 -1.090 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 -5.642 -1.996 -1.577 0.00 0.00 +0.306 C ATOM 24 O LIG 1 -6.668 -1.992 -0.917 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.681 -1.702 -2.890 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 -6.631 -1.516 -3.053 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 3 27 ATOM 27 C LIG 1 1.714 -0.215 -1.749 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 N LIG 1 2.547 0.287 -0.623 0.00 0.00 -0.168 NA ATOM 29 S LIG 1 1.699 1.276 0.486 0.00 0.00 +0.066 S ATOM 30 O LIG 1 0.752 0.472 1.221 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 1.273 2.437 -0.273 0.00 0.00 -0.153 OA ATOM 32 C LIG 1 2.869 1.867 1.656 0.00 0.00 +0.167 A ATOM 33 C LIG 1 4.104 1.286 1.844 0.00 0.00 +0.243 A ATOM 34 N LIG 1 5.041 1.786 2.684 0.00 0.00 -0.220 NA ATOM 35 C LIG 1 4.715 2.898 3.379 0.00 0.00 +0.115 A ATOM 36 C LIG 1 3.499 3.549 3.260 0.00 0.00 +0.022 A ATOM 37 O LIG 1 4.492 0.142 1.210 0.00 0.00 -0.462 OA ATOM 38 C LIG 1 4.969 0.339 -0.148 0.00 0.00 +0.172 C ATOM 39 C LIG 1 6.332 1.038 -0.338 0.00 0.00 +0.211 C ATOM 40 O LIG 1 6.765 -0.004 -1.255 0.00 0.00 -0.372 OA ATOM 41 C LIG 1 5.721 -0.874 -0.739 0.00 0.00 +0.211 C ATOM 42 C LIG 1 2.562 3.027 2.374 0.00 0.00 +0.035 A ATOM 43 C LIG 1 3.856 0.843 -1.077 0.00 0.00 +0.162 C ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 7