REMARK Name = BDB000401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.869 0.575 -1.189 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.148 1.863 -0.540 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -2.380 1.717 0.443 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.291 2.418 -0.523 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.207 -0.425 -0.209 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 0.170 0.011 0.378 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 0.481 -0.854 1.645 0.00 0.00 -0.014 C ATOM 8 C LIG 1 1.550 -0.239 2.554 0.00 0.00 +0.007 C ATOM 9 C LIG 1 0.835 -2.312 1.341 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 1.253 -0.036 -0.733 0.00 0.00 +0.039 C BRANCH 10 15 ATOM 11 C LIG 1 4.991 0.515 -0.157 0.00 0.00 +0.162 A ATOM 12 C LIG 1 5.029 1.889 0.153 0.00 0.00 +0.162 A ATOM 13 C LIG 1 3.840 2.624 0.163 0.00 0.00 +0.049 A ATOM 14 C LIG 1 2.621 2.003 -0.122 0.00 0.00 +0.007 A ATOM 15 C LIG 1 2.567 0.636 -0.411 0.00 0.00 -0.043 A ATOM 16 C LIG 1 3.763 -0.098 -0.439 0.00 0.00 +0.053 A BRANCH 12 17 ATOM 17 O LIG 1 6.270 2.413 0.419 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 6.342 3.788 0.766 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 6.199 -0.136 -0.147 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 6.233 -1.489 -0.593 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 7.681 -1.964 -0.589 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 8.550 -1.150 -1.546 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 10.719 -1.316 -0.589 0.00 0.00 +0.193 C ATOM 24 O LIG 1 9.860 -1.713 -1.650 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 -3.130 -0.018 -1.890 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 -2.672 -1.035 -2.800 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -3.399 -1.218 -3.421 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -4.212 -0.664 -1.008 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -4.949 0.251 -0.010 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 C LIG 1 -5.828 -0.579 0.933 0.00 0.00 +0.217 C ATOM 31 N LIG 1 -6.677 -1.483 0.352 0.00 0.00 -0.306 N ATOM 32 H LIG 1 -6.835 -1.457 -0.645 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -5.808 -0.402 2.151 0.00 0.00 -0.275 OA BRANCH 31 34 ATOM 34 C LIG 1 -7.542 -2.353 1.138 0.00 0.00 +0.199 C BRANCH 34 35 ATOM 35 C LIG 1 -8.844 -1.688 1.595 0.00 0.00 +0.228 C ATOM 36 O LIG 1 -9.909 -2.292 1.679 0.00 0.00 -0.274 OA ATOM 37 N LIG 1 -8.740 -0.398 2.033 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -7.828 -0.082 2.360 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -9.549 -0.026 2.511 0.00 0.00 +0.145 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 40 ATOM 40 C LIG 1 -5.699 1.446 -0.654 0.00 0.00 -0.005 C ATOM 41 C LIG 1 -6.264 2.394 0.411 0.00 0.00 +0.008 C ATOM 42 C LIG 1 -6.804 1.066 -1.642 0.00 0.00 +0.008 C ENDBRANCH 29 40 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 20