REMARK Name = BDB064622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.871 -0.955 1.839 0.00 0.00 +0.237 C ATOM 2 N LIG 1 1.766 -0.166 1.609 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.499 -0.790 1.224 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.592 0.212 1.632 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.119 1.137 2.615 0.00 0.00 +0.134 C ATOM 6 C LIG 1 1.530 1.207 2.038 0.00 0.00 +0.140 C ATOM 7 O LIG 1 2.831 -2.181 1.690 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.477 -1.029 -0.299 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -0.529 -1.863 -0.720 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.143 -2.316 -0.047 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.249 -0.480 -1.087 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -0.702 -2.256 -2.115 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 -1.600 -3.504 -2.150 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -2.213 -3.922 -1.170 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -1.697 -4.151 -3.349 0.00 0.00 -0.328 N ATOM 16 H LIG 1 -2.202 -5.030 -3.334 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 -0.992 -4.043 -4.066 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 -1.228 -1.129 -3.023 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 -2.426 -0.376 -2.490 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -2.266 0.905 -1.948 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -3.362 1.604 -1.434 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -4.649 1.045 -1.450 0.00 0.00 -0.018 A ATOM 23 C LIG 1 -4.802 -0.235 -2.004 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -3.707 -0.937 -2.519 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 -5.801 1.778 -0.903 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -6.937 2.031 -1.690 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -8.031 2.728 -1.171 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -8.008 3.182 0.146 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.892 2.940 0.943 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -5.798 2.245 0.422 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 0.108 0.531 3.909 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 1.001 0.622 4.307 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 4.174 -0.277 2.311 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 4.488 -0.849 3.624 0.00 0.00 -0.304 N ATOM 35 H LIG 1 4.784 -1.819 3.610 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 3.792 -0.455 4.746 0.00 0.00 +0.211 C ATOM 37 O LIG 1 2.965 0.453 4.755 0.00 0.00 -0.276 OA ATOM 38 C LIG 1 4.113 -1.254 5.980 0.00 0.00 +0.109 C ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 C LIG 1 5.324 -0.554 1.323 0.00 0.00 +0.033 C BRANCH 39 40 ATOM 40 C LIG 1 4.975 -0.377 -0.160 0.00 0.00 +0.021 C BRANCH 40 41 ATOM 41 C LIG 1 4.470 1.015 -0.535 0.00 0.00 +0.104 C BRANCH 41 44 ATOM 42 C LIG 1 3.055 0.696 -4.025 0.00 0.00 +0.109 C ATOM 43 C LIG 1 4.098 0.950 -2.971 0.00 0.00 +0.210 C ATOM 44 N LIG 1 3.600 0.949 -1.690 0.00 0.00 -0.316 N ATOM 45 H LIG 1 2.678 0.528 -1.546 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 5.280 1.123 -3.248 0.00 0.00 -0.276 OA ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 13