REMARK Name = BDB020897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.100 -0.344 1.069 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.727 -0.530 1.172 0.00 0.00 -0.299 N ATOM 3 C LIG 1 0.276 -0.057 0.208 0.00 0.00 +0.122 C ATOM 4 C LIG 1 1.514 0.518 0.911 0.00 0.00 +0.112 C ATOM 5 C LIG 1 2.166 -0.524 1.852 0.00 0.00 +0.089 C ATOM 6 C LIG 1 1.206 -1.667 2.215 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -0.218 -1.161 2.388 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -2.862 -0.681 1.986 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 3.416 -1.106 1.366 0.00 0.00 -0.296 N ATOM 10 H LIG 1 3.380 -1.620 0.497 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 4.631 -0.536 1.658 0.00 0.00 +0.302 C ATOM 12 N LIG 1 5.724 -1.165 1.099 0.00 0.00 -0.286 N ATOM 13 C LIG 1 7.044 -0.552 1.270 0.00 0.00 +0.110 C ATOM 14 C LIG 1 7.945 -0.795 0.059 0.00 0.00 +0.026 C ATOM 15 C LIG 1 8.108 -2.278 -0.233 0.00 0.00 -0.026 C ATOM 16 C LIG 1 8.692 -2.663 -1.578 0.00 0.00 +0.007 C ATOM 17 C LIG 1 9.510 -2.843 -0.336 0.00 0.00 +0.007 C ATOM 18 C LIG 1 7.042 -3.166 0.377 0.00 0.00 +0.026 C ATOM 19 C LIG 1 5.683 -2.463 0.414 0.00 0.00 +0.110 C ATOM 20 O LIG 1 4.711 0.477 2.351 0.00 0.00 -0.253 OA ENDBRANCH 5 9 BRANCH 4 21 ATOM 21 C LIG 1 2.436 1.127 -0.134 0.00 0.00 +0.220 C ATOM 22 N LIG 1 3.383 1.981 0.373 0.00 0.00 -0.311 N ATOM 23 H LIG 1 3.638 1.893 1.356 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 2.316 0.877 -1.331 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 4.348 2.648 -0.471 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 C LIG 1 3.886 4.040 -0.811 0.00 0.00 -0.030 A ATOM 27 C LIG 1 4.192 5.120 0.031 0.00 0.00 +0.005 A ATOM 28 C LIG 1 3.751 6.407 -0.284 0.00 0.00 +0.000 A ATOM 29 C LIG 1 2.990 6.625 -1.431 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.665 5.557 -2.265 0.00 0.00 +0.000 A ATOM 31 C LIG 1 3.103 4.269 -1.952 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 32 ATOM 32 C LIG 1 -2.699 0.250 -0.241 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 N LIG 1 -4.104 0.676 0.025 0.00 0.00 -0.303 NA ATOM 34 H LIG 1 -4.258 0.528 1.031 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 -4.338 2.100 -0.262 0.00 0.00 +0.054 C ATOM 36 C LIG 1 -5.671 2.535 0.362 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -5.905 4.040 0.198 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -5.242 4.632 -1.047 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -5.155 3.615 -2.175 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -4.349 2.374 -1.778 0.00 0.00 +0.019 C ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 41 ATOM 41 C LIG 1 -2.661 -0.784 -1.384 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -3.156 -2.208 -1.066 0.00 0.00 +0.000 C BRANCH 42 43 ATOM 43 C LIG 1 -4.603 -2.291 -0.574 0.00 0.00 -0.018 C BRANCH 43 44 ATOM 44 C LIG 1 -5.019 -3.740 -0.328 0.00 0.00 -0.076 C BRANCH 44 46 ATOM 45 C LIG 1 -6.485 -3.187 1.664 0.00 0.00 -0.093 C ATOM 46 N LIG 1 -6.420 -3.876 0.302 0.00 0.00 +0.374 N ATOM 47 C LIG 1 -7.496 -3.301 -0.609 0.00 0.00 -0.093 C ATOM 48 C LIG 1 -6.697 -5.366 0.505 0.00 0.00 -0.093 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 32 41 ENDBRANCH 1 32 TORSDOF 12