REMARK Name = BDB022306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.503 -2.663 -0.800 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.667 -2.195 0.004 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -3.674 -3.104 0.380 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -4.755 -2.644 1.151 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -4.848 -1.304 1.538 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -3.869 -0.383 1.171 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -3.592 -4.465 -0.040 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -4.628 -5.413 0.337 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -2.553 -4.918 -0.834 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -2.442 -6.069 -1.251 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -2.800 -0.843 0.394 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -1.502 -3.945 -1.192 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -0.503 -1.750 -1.105 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -0.390 -1.001 -0.420 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 0.638 -1.935 -3.263 0.00 0.00 +0.036 C ATOM 16 C LIG 1 0.800 -2.005 -1.746 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 1.833 -0.963 -1.289 0.00 0.00 +0.149 A ATOM 18 N LIG 1 3.127 -1.176 -1.584 0.00 0.00 -0.237 NA ATOM 19 C LIG 1 4.002 -0.230 -1.161 0.00 0.00 +0.137 A ATOM 20 C LIG 1 3.684 0.922 -0.454 0.00 0.00 +0.067 A ATOM 21 C LIG 1 2.320 1.010 -0.213 0.00 0.00 +0.137 A ATOM 22 N LIG 1 1.383 0.110 -0.601 0.00 0.00 -0.237 NA BRANCH 20 23 ATOM 23 N LIG 1 4.605 1.861 -0.043 0.00 0.00 -0.323 N ATOM 24 C LIG 1 6.051 1.583 -0.016 0.00 0.00 +0.133 C ATOM 25 C LIG 1 6.738 2.457 1.047 0.00 0.00 +0.178 C ATOM 26 O LIG 1 6.576 3.865 0.837 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 5.356 4.206 0.165 0.00 0.00 +0.178 C ATOM 28 C LIG 1 4.207 3.209 0.400 0.00 0.00 +0.133 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 29 ATOM 29 N LIG 1 -4.031 0.970 1.544 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -4.506 1.060 2.440 0.00 0.00 +0.152 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.342 2.126 1.104 0.00 0.00 +0.053 A ATOM 32 C LIG 1 -2.871 3.094 2.008 0.00 0.00 +0.110 A ATOM 33 C LIG 1 -2.146 4.164 1.498 0.00 0.00 +0.148 A ATOM 34 CL LIG 1 -1.494 5.418 2.486 0.00 0.00 -0.061 Cl ATOM 35 N LIG 1 -1.859 4.341 0.189 0.00 0.00 -0.242 NA ATOM 36 C LIG 1 -2.324 3.407 -0.662 0.00 0.00 +0.114 A ATOM 37 C LIG 1 -3.055 2.303 -0.257 0.00 0.00 +0.044 A BRANCH 32 38 ATOM 38 C LIG 1 -3.115 2.976 3.409 0.00 0.00 +0.104 C ATOM 39 N LIG 1 -3.353 2.839 4.537 0.00 0.00 -0.191 NA ENDBRANCH 32 38 ENDBRANCH 29 31 ENDBRANCH 6 29 TORSDOF 7