REMARK Name = BDB031823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.753 -1.636 -1.917 0.00 0.00 -0.041 A ATOM 2 C LIG 1 1.705 -2.438 -1.426 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.450 -1.851 -1.224 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.180 -0.516 -1.493 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.197 -0.334 -1.143 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -1.734 -1.481 -0.717 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 1.217 0.286 -2.002 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.729 -2.362 -0.760 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.917 -3.311 -0.460 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.481 -0.289 -2.211 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.836 0.705 1.558 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.510 -0.355 0.699 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.376 -0.692 -0.330 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.351 -1.746 -1.401 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.129 -2.212 -2.165 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.658 -1.551 -2.136 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.305 -0.484 -1.539 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.208 -0.156 -1.845 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.046 -2.222 -3.077 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 4.792 -3.115 -1.145 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.569 0.032 -0.471 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.923 1.078 0.353 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.037 1.416 1.381 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.165 2.016 3.429 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.903 0.946 2.531 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.812 0.863 -1.283 0.00 0.00 -0.279 N ATOM 27 H LIG 1 -1.271 1.659 -1.597 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.062 1.306 -0.781 0.00 0.00 +0.170 A ATOM 29 C LIG 1 -3.533 2.545 -1.222 0.00 0.00 +0.178 A ATOM 30 C LIG 1 -4.770 2.918 -0.737 0.00 0.00 +0.162 A ATOM 31 N LIG 1 -5.512 2.166 0.101 0.00 0.00 -0.236 NA ATOM 32 C LIG 1 -4.980 0.986 0.465 0.00 0.00 +0.135 A ATOM 33 N LIG 1 -3.783 0.538 0.058 0.00 0.00 -0.213 NA BRANCH 32 34 ATOM 34 C LIG 1 -5.785 0.118 1.401 0.00 0.00 +0.061 C ATOM 35 C LIG 1 -5.096 -0.029 2.761 0.00 0.00 +0.039 C ATOM 36 C LIG 1 -5.904 -0.957 3.656 0.00 0.00 +0.160 C ATOM 37 O LIG 1 -6.103 -2.225 3.033 0.00 0.00 -0.380 OA ATOM 38 C LIG 1 -6.820 -2.124 1.803 0.00 0.00 +0.160 C ATOM 39 C LIG 1 -6.066 -1.263 0.800 0.00 0.00 +0.039 C ENDBRANCH 32 34 BRANCH 29 40 ATOM 40 O LIG 1 -2.729 3.269 -2.060 0.00 0.00 -0.490 OA ATOM 41 C LIG 1 -3.281 4.470 -2.589 0.00 0.00 +0.277 C ENDBRANCH 29 40 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6