REMARK Name = BDB022628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.410 -0.739 -0.314 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.066 -0.625 -1.262 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.736 -0.378 -0.190 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.514 -0.657 0.946 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.826 -0.270 0.997 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.308 -0.705 2.216 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.191 -1.338 2.818 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.378 0.399 -0.044 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.625 0.640 -1.079 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.097 -1.318 2.050 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.304 0.257 -1.181 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.693 -0.539 2.763 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -6.354 -1.888 3.050 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.702 0.341 4.015 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.084 1.301 -2.175 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -3.419 1.279 -2.939 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.453 1.626 -2.546 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -6.321 0.388 -2.771 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -7.221 0.047 -1.595 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -7.917 1.207 -1.146 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.016 2.161 -0.590 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.076 2.701 -1.655 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.256 -1.770 0.450 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.951 -1.254 -0.400 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.671 -1.083 0.145 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.635 -1.994 -0.126 0.00 0.00 -0.029 A ATOM 27 C LIG 1 1.891 -3.082 -0.967 0.00 0.00 +0.005 A ATOM 28 C LIG 1 3.162 -3.261 -1.509 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.187 -2.353 -1.225 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 6.240 -0.221 -0.512 0.00 0.00 +0.240 C ATOM 31 N LIG 1 4.924 -0.287 -0.065 0.00 0.00 -0.284 N ATOM 32 H LIG 1 4.602 0.451 0.547 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 6.757 -0.993 -1.315 0.00 0.00 -0.273 OA BRANCH 30 36 ATOM 34 C LIG 1 8.375 1.866 -1.837 0.00 0.00 +0.292 C ATOM 35 N LIG 1 8.298 1.222 -0.609 0.00 0.00 -0.275 N ATOM 36 C LIG 1 7.020 0.980 0.089 0.00 0.00 +0.189 C ATOM 37 C LIG 1 7.245 0.782 1.599 0.00 0.00 +0.191 C ATOM 38 O LIG 1 8.278 -0.169 1.884 0.00 0.00 -0.376 OA ATOM 39 C LIG 1 9.524 0.243 1.306 0.00 0.00 +0.179 C ATOM 40 C LIG 1 9.415 0.364 -0.213 0.00 0.00 +0.137 C ATOM 41 O LIG 1 9.402 1.946 -2.500 0.00 0.00 -0.260 OA BRANCH 34 43 ATOM 42 C LIG 1 6.202 3.034 -2.808 0.00 0.00 +0.014 C ATOM 43 C LIG 1 7.183 2.505 -2.358 0.00 0.00 -0.011 C ENDBRANCH 34 43 ENDBRANCH 30 36 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9