REMARK Name = BDB031781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.085 -0.301 2.437 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.687 -1.289 1.515 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.471 -1.129 0.842 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.619 -0.053 1.052 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.494 -0.283 0.181 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -0.318 -1.398 -0.534 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.998 0.925 1.990 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.848 -1.894 -0.103 0.00 0.00 -0.275 N ATOM 9 H LIG 1 1.173 -2.764 -0.506 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.220 0.782 2.667 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.780 0.412 -1.312 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.330 0.498 0.014 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.947 -0.263 0.995 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.733 -0.413 2.475 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.393 -0.435 3.183 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.815 -1.377 2.905 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.517 -1.734 1.767 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.300 -2.369 1.788 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.010 -1.756 4.047 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.328 0.749 3.335 0.00 0.00 +0.031 C ATOM 21 C LIG 1 7.023 -1.085 0.634 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.496 -1.193 -0.657 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.857 -0.431 -1.641 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 5.455 1.120 -3.563 0.00 0.00 +0.277 C ATOM 25 O LIG 1 5.090 1.204 -2.191 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.533 0.584 0.096 0.00 0.00 -0.282 N ATOM 27 H LIG 1 -1.525 1.375 0.725 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.856 0.306 -0.321 0.00 0.00 +0.129 A ATOM 29 N LIG 1 -3.330 -0.947 -0.335 0.00 0.00 -0.217 NA ATOM 30 C LIG 1 -4.584 -1.137 -0.772 0.00 0.00 +0.136 A ATOM 31 N LIG 1 -5.409 -0.154 -1.169 0.00 0.00 -0.217 NA ATOM 32 C LIG 1 -4.932 1.099 -1.142 0.00 0.00 +0.127 A ATOM 33 C LIG 1 -3.643 1.369 -0.726 0.00 0.00 +0.087 A BRANCH 32 34 ATOM 34 N LIG 1 -5.770 2.145 -1.572 0.00 0.00 -0.310 N ATOM 35 C LIG 1 -7.194 2.042 -1.715 0.00 0.00 +0.139 C ATOM 36 C LIG 1 -7.244 3.580 -1.646 0.00 0.00 +0.149 C ATOM 37 C LIG 1 -5.832 3.473 -1.039 0.00 0.00 +0.139 C BRANCH 36 38 ATOM 38 O LIG 1 -8.271 4.177 -0.821 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 -8.273 3.659 0.003 0.00 0.00 +0.210 HD ENDBRANCH 36 38 ENDBRANCH 32 34 BRANCH 30 40 ATOM 40 C LIG 1 -5.093 -2.560 -0.809 0.00 0.00 +0.051 C ATOM 41 C LIG 1 -6.294 -2.733 0.119 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -5.436 -2.978 -2.238 0.00 0.00 +0.015 C ENDBRANCH 30 40 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7