REMARK Name = BDB000405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.468 0.576 0.830 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.735 1.758 0.345 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -1.190 2.103 -0.507 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.818 2.520 1.019 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.534 -0.382 1.601 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 0.781 -0.845 0.899 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 0.557 -1.393 -0.547 0.00 0.00 -0.014 C ATOM 8 C LIG 1 -0.401 -2.592 -0.557 0.00 0.00 +0.007 C ATOM 9 C LIG 1 1.858 -1.821 -1.236 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 1.853 0.281 0.981 0.00 0.00 +0.039 C BRANCH 10 15 ATOM 11 C LIG 1 5.626 -0.182 0.613 0.00 0.00 +0.162 A ATOM 12 C LIG 1 5.943 -1.002 1.705 0.00 0.00 +0.162 A ATOM 13 C LIG 1 4.914 -1.413 2.555 0.00 0.00 +0.049 A ATOM 14 C LIG 1 3.594 -1.004 2.322 0.00 0.00 +0.007 A ATOM 15 C LIG 1 3.274 -0.187 1.229 0.00 0.00 -0.043 A ATOM 16 C LIG 1 4.312 0.247 0.395 0.00 0.00 +0.053 A BRANCH 12 17 ATOM 17 O LIG 1 7.262 -1.350 1.839 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 7.624 -2.090 2.995 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 6.641 0.267 -0.196 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 6.500 -0.166 -1.556 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 6.505 1.050 -2.475 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 7.802 1.849 -2.361 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 7.164 4.085 -2.850 0.00 0.00 +0.193 C ATOM 24 O LIG 1 7.826 2.915 -3.313 0.00 0.00 -0.383 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 10 15 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -2.667 1.035 1.719 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 -3.441 2.062 1.085 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -3.098 2.169 0.168 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -3.650 -0.050 2.186 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -4.148 -1.073 1.140 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 C LIG 1 -4.543 -0.522 -0.235 0.00 0.00 +0.217 C ATOM 31 N LIG 1 -5.285 0.636 -0.243 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -5.046 1.272 0.518 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -4.244 -1.132 -1.259 0.00 0.00 -0.275 OA BRANCH 31 34 ATOM 34 C LIG 1 -5.659 1.311 -1.501 0.00 0.00 +0.105 C ATOM 35 C LIG 1 -6.449 0.375 -2.431 0.00 0.00 +0.041 C ATOM 36 C LIG 1 -6.557 2.508 -1.147 0.00 0.00 +0.041 C BRANCH 34 37 ATOM 37 C LIG 1 -4.367 1.884 -2.167 0.00 0.00 +0.233 C ATOM 38 O LIG 1 -3.323 2.114 -1.548 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 -4.452 2.269 -3.475 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -3.580 2.565 -3.897 0.00 0.00 +0.145 HD ATOM 41 H LIG 1 -5.130 1.855 -4.100 0.00 0.00 +0.145 HD ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 42 ATOM 42 C LIG 1 -5.255 -1.993 1.733 0.00 0.00 -0.005 C ATOM 43 C LIG 1 -5.445 -3.261 0.891 0.00 0.00 +0.008 C ATOM 44 C LIG 1 -6.611 -1.309 1.937 0.00 0.00 +0.008 C ENDBRANCH 29 42 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 20