REMARK Name = BDB031021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.129 2.457 -0.098 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.426 1.395 -0.788 0.00 0.00 +0.126 A ATOM 3 N LIG 1 1.602 0.811 -0.451 0.00 0.00 -0.239 NA ATOM 4 C LIG 1 2.288 1.311 0.600 0.00 0.00 +0.125 A ATOM 5 C LIG 1 1.806 2.410 1.318 0.00 0.00 +0.044 A ATOM 6 C LIG 1 0.589 2.993 0.964 0.00 0.00 +0.018 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -6.294 0.154 -0.764 0.00 0.00 +0.403 C ATOM 8 N LIG 1 -5.068 0.786 -0.718 0.00 0.00 -0.264 N ATOM 9 C LIG 1 -4.062 0.507 0.308 0.00 0.00 +0.130 C ATOM 10 C LIG 1 -2.639 0.863 -0.145 0.00 0.00 +0.127 C ATOM 11 N LIG 1 -2.526 2.237 -0.662 0.00 0.00 -0.294 N ATOM 12 C LIG 1 -1.411 3.055 -0.507 0.00 0.00 +0.248 C ATOM 13 O LIG 1 -1.437 4.269 -0.692 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -3.756 2.851 -1.170 0.00 0.00 +0.127 C ATOM 15 C LIG 1 -4.757 1.821 -1.703 0.00 0.00 +0.130 C ATOM 16 O LIG 1 -7.131 0.368 -1.631 0.00 0.00 -0.226 OA BRANCH 7 17 ATOM 17 O LIG 1 -6.453 -0.719 0.263 0.00 0.00 -0.445 OA BRANCH 17 19 ATOM 18 C LIG 1 -8.884 -0.577 0.643 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.674 -1.489 0.410 0.00 0.00 +0.107 C ATOM 20 C LIG 1 -7.448 -2.336 1.672 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -7.886 -2.432 -0.780 0.00 0.00 +0.055 C ENDBRANCH 17 19 ENDBRANCH 7 17 ENDBRANCH 1 12 BRANCH 4 22 ATOM 22 N LIG 1 3.508 0.750 1.008 0.00 0.00 -0.268 N ATOM 23 H LIG 1 4.245 1.438 1.068 0.00 0.00 +0.156 HD BRANCH 22 24 ATOM 24 C LIG 1 4.084 -0.426 0.534 0.00 0.00 +0.221 A ATOM 25 N LIG 1 5.428 -0.414 0.457 0.00 0.00 -0.211 NA ATOM 26 C LIG 1 6.060 -1.536 0.019 0.00 0.00 +0.111 A ATOM 27 C LIG 1 5.351 -2.674 -0.312 0.00 0.00 +0.167 A ATOM 28 F LIG 1 5.933 -3.808 -0.722 0.00 0.00 -0.202 F ATOM 29 C LIG 1 3.989 -2.606 -0.174 0.00 0.00 +0.155 A ATOM 30 N LIG 1 3.340 -1.506 0.253 0.00 0.00 -0.220 NA BRANCH 26 31 ATOM 31 C LIG 1 7.534 -1.436 -0.059 0.00 0.00 +0.005 A ATOM 32 C LIG 1 8.239 -0.639 0.869 0.00 0.00 +0.027 A ATOM 33 C LIG 1 9.640 -0.543 0.789 0.00 0.00 +0.040 A ATOM 34 C LIG 1 10.370 -1.214 -0.192 0.00 0.00 +0.078 A ATOM 35 N LIG 1 11.741 -1.027 -0.148 0.00 0.00 -0.247 NA ATOM 36 C LIG 1 12.040 -0.228 0.850 0.00 0.00 +0.157 A ATOM 37 C LIG 1 9.672 -2.003 -1.124 0.00 0.00 +0.029 A ATOM 38 S LIG 1 10.728 0.345 1.789 0.00 0.00 -0.075 S ATOM 39 C LIG 1 8.274 -2.102 -1.050 0.00 0.00 +0.012 A ENDBRANCH 26 31 ENDBRANCH 22 24 ENDBRANCH 4 22 TORSDOF 6