REMARK Name = BDB058364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.323 -0.100 -0.355 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.119 -0.367 -0.466 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.099 0.433 -1.099 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.036 -0.768 0.159 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.047 -1.595 1.071 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.448 -0.772 -0.002 0.00 0.00 +0.169 C BRANCH 6 9 ATOM 7 N LIG 1 3.734 0.143 -0.208 0.00 0.00 -0.301 N ATOM 8 H LIG 1 3.981 -0.526 0.526 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 2.449 0.184 -0.689 0.00 0.00 +0.235 C ATOM 10 O LIG 1 2.113 0.919 -1.618 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 4.823 0.908 -0.815 0.00 0.00 +0.182 C BRANCH 11 12 ATOM 12 C LIG 1 6.116 0.079 -0.769 0.00 0.00 +0.327 C ATOM 13 O LIG 1 6.151 -1.125 -0.534 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C LIG 1 8.432 0.120 -1.088 0.00 0.00 +0.280 C ATOM 15 O LIG 1 7.198 0.838 -1.101 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 4.915 2.321 -0.216 0.00 0.00 +0.045 C BRANCH 16 17 ATOM 17 C LIG 1 5.079 2.385 1.301 0.00 0.00 +0.123 C BRANCH 17 18 ATOM 18 C LIG 1 6.482 2.092 1.740 0.00 0.00 +0.305 C ATOM 19 O LIG 1 6.913 1.008 2.091 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 7.285 3.170 1.682 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 8.157 2.840 1.985 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 22 ATOM 22 C LIG 1 1.754 -2.224 -0.375 0.00 0.00 +0.152 C BRANCH 22 23 ATOM 23 C LIG 1 2.837 -2.775 0.505 0.00 0.00 +0.307 C ATOM 24 O LIG 1 3.473 -2.159 1.345 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 3.095 -4.071 0.253 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 3.843 -4.298 0.845 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -3.400 -1.067 -0.161 0.00 0.00 -0.299 N ATOM 28 H LIG 1 -3.246 -1.787 0.535 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -4.578 -1.001 -0.853 0.00 0.00 +0.261 C ATOM 30 O LIG 1 -4.802 -0.124 -1.683 0.00 0.00 -0.269 OA BRANCH 29 31 ATOM 31 C LIG 1 -5.545 -2.028 -0.539 0.00 0.00 +0.103 A ATOM 32 N LIG 1 -6.777 -2.057 -1.155 0.00 0.00 -0.351 N ATOM 33 H LIG 1 -7.069 -1.378 -1.847 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -7.533 -3.114 -0.706 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -6.760 -3.794 0.232 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -7.294 -4.936 0.859 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -8.593 -5.347 0.513 0.00 0.00 +0.127 A ATOM 38 C LIG 1 -9.351 -4.646 -0.433 0.00 0.00 +0.035 A ATOM 39 C LIG 1 -8.827 -3.511 -1.061 0.00 0.00 +0.028 A ATOM 40 C LIG 1 -5.517 -3.106 0.329 0.00 0.00 +0.041 A BRANCH 37 41 ATOM 41 N LIG 1 -9.164 -6.536 1.158 0.00 0.00 +0.056 N ATOM 42 O LIG 1 -8.460 -7.144 1.977 0.00 0.00 -0.126 OA ATOM 43 O LIG 1 -10.319 -6.864 0.847 0.00 0.00 -0.126 OA ENDBRANCH 37 41 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 44 ATOM 44 C LIG 1 -2.604 1.202 0.413 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C LIG 1 -1.560 2.273 0.205 0.00 0.00 -0.045 A ATOM 46 C LIG 1 -0.670 2.603 1.238 0.00 0.00 +0.012 A ATOM 47 C LIG 1 0.329 3.574 1.054 0.00 0.00 -0.018 A ATOM 48 C LIG 1 0.440 4.223 -0.195 0.00 0.00 -0.018 A ATOM 49 C LIG 1 1.440 5.192 -0.379 0.00 0.00 +0.008 A ATOM 50 C LIG 1 2.312 5.523 0.658 0.00 0.00 +0.001 A ATOM 51 C LIG 1 2.198 4.888 1.892 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -0.455 3.889 -1.223 0.00 0.00 +0.009 A ATOM 53 C LIG 1 1.217 3.916 2.087 0.00 0.00 +0.008 A ATOM 54 C LIG 1 -1.449 2.929 -1.024 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 18