REMARK Name = BDB004949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.452 0.131 -0.187 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.802 -0.036 -1.042 0.00 0.00 -0.025 A ATOM 3 C LIG 1 2.076 0.089 -0.457 0.00 0.00 +0.028 A ATOM 4 C LIG 1 3.245 -0.053 -1.219 0.00 0.00 +0.034 A ATOM 5 C LIG 1 3.133 -0.325 -2.582 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.876 -0.447 -3.178 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.719 -0.302 -2.416 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 4.476 0.077 -0.541 0.00 0.00 -0.281 N ATOM 9 H LIG 1 4.412 0.264 0.451 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 5.743 0.066 -1.096 0.00 0.00 +0.248 C ATOM 11 O LIG 1 6.027 0.024 -2.286 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 6.858 0.164 -0.111 0.00 0.00 +0.037 A ATOM 13 C LIG 1 6.798 -0.475 1.136 0.00 0.00 +0.014 A ATOM 14 C LIG 1 7.867 -0.363 2.030 0.00 0.00 +0.016 A ATOM 15 C LIG 1 8.994 0.379 1.674 0.00 0.00 +0.018 A ATOM 16 BR LIG 1 10.437 0.528 2.885 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 9.069 1.002 0.429 0.00 0.00 +0.016 A ATOM 18 C LIG 1 8.002 0.890 -0.466 0.00 0.00 +0.014 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 -1.228 1.245 -0.755 0.00 0.00 -0.322 N ATOM 20 H LIG 1 -0.608 1.947 -1.153 0.00 0.00 +0.148 HD BRANCH 19 24 ATOM 21 C LIG 1 -4.575 4.660 0.027 0.00 0.00 +0.063 A ATOM 22 C LIG 1 -3.787 3.595 0.512 0.00 0.00 +0.088 A ATOM 23 C LIG 1 -2.919 2.961 -0.399 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -2.130 1.906 0.108 0.00 0.00 +0.130 A ATOM 25 N LIG 1 -2.217 1.497 1.382 0.00 0.00 -0.220 NA ATOM 26 C LIG 1 -3.073 2.152 2.163 0.00 0.00 +0.223 A ATOM 27 C LIG 1 -2.876 3.380 -1.752 0.00 0.00 +0.013 A ATOM 28 C LIG 1 -3.662 4.428 -2.210 0.00 0.00 +0.002 A ATOM 29 N LIG 1 -3.848 3.179 1.797 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -4.507 5.069 -1.320 0.00 0.00 +0.015 A BRANCH 21 34 ATOM 31 N LIG 1 -5.648 5.090 2.198 0.00 0.00 -0.325 N ATOM 32 H LIG 1 -5.112 4.319 2.587 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -6.303 5.592 2.779 0.00 0.00 +0.145 HD ATOM 34 C LIG 1 -5.533 5.429 0.883 0.00 0.00 +0.244 C ATOM 35 O LIG 1 -6.207 6.348 0.429 0.00 0.00 -0.270 OA ENDBRANCH 21 34 ENDBRANCH 19 24 ENDBRANCH 1 19 BRANCH 1 36 ATOM 36 C LIG 1 -1.304 -1.157 -0.154 0.00 0.00 +0.042 C BRANCH 36 37 ATOM 37 C LIG 1 -0.589 -2.292 0.599 0.00 0.00 +0.086 C BRANCH 37 38 ATOM 38 N LIG 1 -1.353 -3.532 0.773 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -2.549 -3.398 1.611 0.00 0.00 +0.084 C ATOM 40 C LIG 1 -3.856 -3.643 0.859 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -3.874 -5.019 0.194 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -2.486 -5.467 -0.263 0.00 0.00 +0.015 C ATOM 43 C LIG 1 -1.550 -4.278 -0.473 0.00 0.00 +0.084 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 9