REMARK Name = BDB050988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.251 1.544 1.432 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.072 1.238 1.205 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.326 0.270 1.372 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.790 2.555 0.984 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.923 1.952 0.211 0.00 0.00 +0.108 C BRANCH 5 6 ATOM 6 C LIG 1 -3.225 1.143 -0.007 0.00 0.00 +0.060 C BRANCH 6 7 ATOM 7 C LIG 1 -3.004 -0.306 -0.396 0.00 0.00 -0.045 A ATOM 8 C LIG 1 -3.523 -1.336 0.398 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -3.312 -2.675 0.054 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -2.586 -3.025 -1.095 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -2.080 -1.985 -1.890 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.288 -0.644 -1.550 0.00 0.00 +0.004 A BRANCH 10 13 ATOM 13 C LIG 1 -2.370 -4.437 -1.457 0.00 0.00 -0.018 A ATOM 14 C LIG 1 -3.445 -5.341 -1.517 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -3.244 -6.681 -1.861 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -1.962 -7.141 -2.154 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.883 -6.262 -2.102 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -1.086 -4.923 -1.756 0.00 0.00 +0.008 A ENDBRANCH 10 13 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 19 ATOM 19 C LIG 1 -2.155 3.449 0.629 0.00 0.00 +0.163 C BRANCH 19 20 ATOM 20 O LIG 1 -1.029 4.238 0.210 0.00 0.00 -0.387 OA ATOM 21 H LIG 1 -0.216 3.762 0.487 0.00 0.00 +0.210 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 -3.425 4.127 0.054 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 O LIG 1 -4.607 3.548 0.610 0.00 0.00 -0.389 OA ATOM 24 H LIG 1 -5.368 4.035 0.246 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 -3.469 5.660 0.242 0.00 0.00 +0.037 C BRANCH 25 26 ATOM 26 C LIG 1 -3.261 6.199 1.675 0.00 0.00 -0.015 C ATOM 27 C LIG 1 -4.320 5.717 2.664 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -3.253 7.732 1.643 0.00 0.00 +0.007 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 5 19 ENDBRANCH 2 5 BRANCH 1 29 ATOM 29 C LIG 1 0.989 0.576 2.375 0.00 0.00 +0.169 C BRANCH 29 30 ATOM 30 N LIG 1 2.416 0.689 2.079 0.00 0.00 -0.302 N ATOM 31 H LIG 1 2.757 1.636 1.934 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 3.095 -0.329 1.448 0.00 0.00 +0.231 C ATOM 33 O LIG 1 2.615 -1.448 1.267 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 4.539 0.017 1.072 0.00 0.00 +0.201 C BRANCH 34 35 ATOM 35 N LIG 1 5.015 -0.909 0.060 0.00 0.00 -0.291 N ATOM 36 H LIG 1 4.836 -1.877 0.293 0.00 0.00 +0.151 HD ATOM 37 C LIG 1 4.791 -0.624 -1.262 0.00 0.00 +0.303 C ATOM 38 N LIG 1 5.186 -1.620 -2.142 0.00 0.00 -0.285 N ATOM 39 C LIG 1 6.005 -2.776 -1.765 0.00 0.00 +0.117 C ATOM 40 C LIG 1 6.836 -3.308 -2.920 0.00 0.00 +0.093 C ATOM 41 C LIG 1 5.936 -3.623 -4.087 0.00 0.00 +0.136 C ATOM 42 O LIG 1 6.192 -4.550 -4.857 0.00 0.00 -0.297 OA ATOM 43 C LIG 1 4.713 -2.761 -4.283 0.00 0.00 +0.093 C ATOM 44 C LIG 1 4.892 -1.436 -3.562 0.00 0.00 +0.117 C ATOM 45 O LIG 1 4.288 0.432 -1.631 0.00 0.00 -0.253 OA ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 46 ATOM 46 C LIG 1 0.650 0.966 3.819 0.00 0.00 +0.100 C BRANCH 46 48 ATOM 47 C LIG 1 0.945 -1.659 4.719 0.00 0.00 +0.084 C ATOM 48 S LIG 1 1.531 0.008 5.112 0.00 0.00 -0.162 S ENDBRANCH 46 48 ENDBRANCH 29 46 ENDBRANCH 1 29 TORSDOF 16