REMARK Name = BDB051082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.485 -1.722 -3.354 0.00 0.00 +0.231 C ATOM 2 N LIG 1 1.639 -2.315 -2.447 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.824 -2.108 -1.469 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 2.240 -1.673 -4.556 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 3.812 -1.236 -2.754 0.00 0.00 +0.200 C BRANCH 5 7 ATOM 6 C LIG 1 3.346 -0.033 -0.648 0.00 0.00 +0.245 C ATOM 7 N LIG 1 3.780 -1.169 -1.296 0.00 0.00 -0.303 N ATOM 8 H LIG 1 4.172 -1.942 -0.774 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 2.989 0.979 -1.237 0.00 0.00 -0.270 OA BRANCH 6 12 ATOM 10 C LIG 1 3.611 1.151 2.928 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.578 1.126 1.529 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.352 -0.073 0.837 0.00 0.00 +0.039 A ATOM 13 C LIG 1 3.112 -1.255 1.546 0.00 0.00 +0.013 A ATOM 14 C LIG 1 3.129 -1.239 2.939 0.00 0.00 +0.003 A ATOM 15 C LIG 1 3.382 -0.047 3.620 0.00 0.00 +0.026 A BRANCH 10 16 ATOM 16 N LIG 1 3.846 2.325 3.682 0.00 0.00 -0.327 N ATOM 17 H LIG 1 3.058 2.491 4.305 0.00 0.00 +0.169 HD BRANCH 16 20 ATOM 18 N LIG 1 3.696 4.612 3.506 0.00 0.00 -0.269 NA ATOM 19 H LIG 1 4.226 5.393 3.117 0.00 0.00 +0.190 HD ATOM 20 C LIG 1 4.298 3.513 3.207 0.00 0.00 +0.192 C BRANCH 20 21 ATOM 21 N LIG 1 5.452 3.494 2.508 0.00 0.00 -0.370 N ATOM 22 H LIG 1 5.620 4.266 1.877 0.00 0.00 +0.159 HD ATOM 23 H LIG 1 5.731 2.595 2.135 0.00 0.00 +0.159 HD ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 6 12 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 2 24 ATOM 24 C LIG 1 0.249 -2.643 -2.768 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 C LIG 1 -0.454 -2.805 -1.399 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -1.819 -2.944 -1.459 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -2.284 -2.764 -2.348 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 0.180 -2.807 -0.340 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -2.641 -2.934 -0.273 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 C LIG 1 -3.074 -1.533 0.071 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -2.311 -0.748 0.941 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -2.698 0.562 1.243 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -3.852 1.129 0.677 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -4.603 0.336 -0.206 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -4.220 -0.975 -0.511 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -4.258 2.511 0.995 0.00 0.00 -0.018 A ATOM 37 C LIG 1 -3.333 3.568 0.953 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -3.716 4.876 1.261 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -5.034 5.153 1.615 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.970 4.124 1.658 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -5.585 2.815 1.354 0.00 0.00 +0.008 A ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 42 ATOM 42 C LIG 1 0.151 -3.926 -3.593 0.00 0.00 +0.152 C BRANCH 42 43 ATOM 43 C LIG 1 -1.120 -3.945 -4.391 0.00 0.00 +0.307 C ATOM 44 O LIG 1 -2.127 -3.286 -4.179 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -1.085 -4.845 -5.390 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -1.945 -4.748 -5.851 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 24 42 ENDBRANCH 2 24 TORSDOF 14