REMARK Name = BDB000377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.621 -1.686 -0.602 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.587 -1.142 -1.966 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.368 -1.087 -2.314 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.093 -1.770 -2.591 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.159 -3.034 -0.495 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -0.424 -3.999 -1.381 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.150 -3.774 -2.286 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.664 -2.948 -0.803 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 2.474 -1.956 0.054 0.00 0.00 +0.074 C ATOM 10 C LIG 1 2.423 -2.310 1.540 0.00 0.00 +0.017 C BRANCH 9 11 ATOM 11 C LIG 1 3.926 -1.908 -0.430 0.00 0.00 +0.216 C ATOM 12 N LIG 1 4.686 -0.931 0.179 0.00 0.00 -0.314 N ATOM 13 H LIG 1 4.196 -0.185 0.655 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.371 -2.658 -1.292 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 6.049 -0.673 -0.259 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 6.845 0.118 0.796 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 N LIG 1 8.239 0.453 0.477 0.00 0.00 -0.301 NA ATOM 18 C LIG 1 9.138 -0.708 0.551 0.00 0.00 +0.087 C ATOM 19 C LIG 1 10.464 -0.494 -0.185 0.00 0.00 +0.047 C ATOM 20 C LIG 1 10.876 0.973 -0.157 0.00 0.00 +0.120 C ATOM 21 C LIG 1 9.794 1.843 -0.813 0.00 0.00 +0.047 C ATOM 22 C LIG 1 8.402 1.204 -0.763 0.00 0.00 +0.087 C BRANCH 20 23 ATOM 23 O LIG 1 12.127 1.098 -0.844 0.00 0.00 -0.380 OA ATOM 24 C LIG 1 12.779 2.336 -0.592 0.00 0.00 +0.194 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -2.084 -1.879 -0.145 0.00 0.00 +0.025 C BRANCH 25 26 ATOM 26 C LIG 1 -2.984 -0.620 0.042 0.00 0.00 -0.003 C BRANCH 26 27 ATOM 27 C LIG 1 -2.410 0.362 1.113 0.00 0.00 -0.014 C ATOM 28 C LIG 1 -1.540 1.499 0.570 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -3.527 0.964 1.979 0.00 0.00 +0.007 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -3.384 0.009 -1.316 0.00 0.00 +0.039 C BRANCH 30 35 ATOM 31 C LIG 1 -7.051 1.036 -0.919 0.00 0.00 +0.162 A ATOM 32 C LIG 1 -6.990 2.408 -1.236 0.00 0.00 +0.162 A ATOM 33 C LIG 1 -5.765 2.979 -1.591 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -4.604 2.203 -1.621 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -4.644 0.847 -1.287 0.00 0.00 -0.043 A ATOM 36 C LIG 1 -5.880 0.269 -0.954 0.00 0.00 +0.053 A BRANCH 32 37 ATOM 37 O LIG 1 -8.177 3.096 -1.169 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 -8.160 4.472 -1.520 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 31 39 ATOM 39 O LIG 1 -8.292 0.556 -0.585 0.00 0.00 -0.488 OA BRANCH 39 40 ATOM 40 C LIG 1 -8.464 -0.830 -0.288 0.00 0.00 +0.231 C BRANCH 40 41 ATOM 41 C LIG 1 -8.149 -1.132 1.178 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 -9.105 -0.418 2.128 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 -11.360 -0.312 2.800 0.00 0.00 +0.193 C ATOM 44 O LIG 1 -10.407 -0.988 1.990 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 21