REMARK Name = BDB050871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.468 -1.521 1.109 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.248 -0.850 -0.042 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.619 -0.894 0.090 0.00 0.00 -0.308 N ATOM 4 H LIG 1 3.013 -1.577 0.728 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.690 -0.331 -1.007 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.511 -0.462 -0.994 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 4.830 0.067 -0.390 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.666 1.191 0.666 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.946 2.443 0.139 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.790 3.236 -0.856 0.00 0.00 +0.000 C ATOM 11 C LIG 1 6.143 3.615 -0.262 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.891 2.401 0.280 0.00 0.00 +0.000 C ATOM 13 C LIG 1 6.034 1.591 1.252 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.712 -1.644 -1.977 0.00 0.00 +0.205 C BRANCH 14 15 ATOM 15 C LIG 1 4.607 -1.345 -3.194 0.00 0.00 +0.288 C ATOM 16 F LIG 1 5.896 -1.156 -2.800 0.00 0.00 -0.201 F ATOM 17 F LIG 1 4.636 -2.472 -3.973 0.00 0.00 -0.201 F BRANCH 15 18 ATOM 18 C LIG 1 4.178 -0.156 -4.074 0.00 0.00 +0.156 C BRANCH 18 19 ATOM 19 N LIG 1 2.817 -0.237 -4.619 0.00 0.00 -0.325 NA ATOM 20 H LIG 1 2.740 -1.059 -5.222 0.00 0.00 +0.118 HD ATOM 21 H LIG 1 2.642 0.568 -5.222 0.00 0.00 +0.118 HD ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 BRANCH 14 22 ATOM 22 O LIG 1 4.235 -2.776 -1.228 0.00 0.00 -0.384 OA ATOM 23 H LIG 1 4.535 -3.426 -1.893 0.00 0.00 +0.210 HD ENDBRANCH 14 22 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 -0.941 -1.138 1.045 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -1.417 -1.343 0.174 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -1.403 -0.042 1.742 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -0.716 0.568 2.563 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.866 0.357 1.457 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 N LIG 1 -3.259 1.280 2.525 0.00 0.00 -0.304 N ATOM 30 H LIG 1 -2.509 1.655 3.100 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 -4.574 1.485 2.864 0.00 0.00 +0.214 C ATOM 32 O LIG 1 -5.504 0.966 2.256 0.00 0.00 -0.276 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.742 2.439 4.033 0.00 0.00 +0.098 C BRANCH 33 34 ATOM 34 C LIG 1 -6.188 2.538 4.542 0.00 0.00 -0.008 C ATOM 35 C LIG 1 -6.599 1.277 5.306 0.00 0.00 +0.008 C ATOM 36 C LIG 1 -6.343 3.762 5.448 0.00 0.00 +0.008 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 37 ATOM 37 C LIG 1 -3.019 1.017 0.076 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -3.316 0.040 -1.039 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -2.427 -0.120 -2.106 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -2.709 -1.028 -3.129 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -3.884 -1.781 -3.113 0.00 0.00 +0.120 A ATOM 42 C LIG 1 -4.784 -1.612 -2.061 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -4.504 -0.704 -1.034 0.00 0.00 +0.007 A BRANCH 41 44 ATOM 44 O LIG 1 -4.033 -2.635 -4.170 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 -5.239 -3.387 -4.223 0.00 0.00 +0.277 C ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 28 37 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 0.651 -3.046 1.154 0.00 0.00 +0.031 C BRANCH 46 48 ATOM 47 C LIG 1 -0.828 -3.766 -0.827 0.00 0.00 +0.004 C ATOM 48 C LIG 1 0.537 -3.822 -0.164 0.00 0.00 -0.001 C ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 19