REMARK Name = BDB017617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.061 -0.994 0.243 0.00 0.00 -0.327 N ATOM 2 C LIG 1 1.615 -2.396 0.157 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.506 -2.592 -0.904 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.643 -1.662 -0.829 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.225 -0.320 -0.351 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.280 -0.015 -0.530 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.168 -0.177 0.794 0.00 0.00 +0.038 A ATOM 8 C LIG 1 5.747 -0.680 -0.441 0.00 0.00 +0.030 A ATOM 9 C LIG 1 4.391 -0.962 -0.664 0.00 0.00 +0.040 A ATOM 10 BR LIG 1 3.954 -1.634 -2.391 0.00 0.00 -0.048 Br ATOM 11 C LIG 1 3.430 -0.756 0.345 0.00 0.00 +0.044 A ATOM 12 C LIG 1 3.883 -0.266 1.582 0.00 0.00 +0.025 A ATOM 13 C LIG 1 5.232 0.016 1.811 0.00 0.00 +0.015 A BRANCH 7 15 ATOM 14 O LIG 1 8.026 0.033 2.220 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 7.595 0.134 1.077 0.00 0.00 +0.244 C ATOM 16 N LIG 1 8.352 0.556 -0.001 0.00 0.00 -0.308 N ATOM 17 H LIG 1 7.891 0.770 -0.876 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 9.720 0.945 0.144 0.00 0.00 +0.073 C ATOM 19 C LIG 1 10.100 2.399 0.157 0.00 0.00 +0.024 C ATOM 20 C LIG 1 10.476 1.538 -1.013 0.00 0.00 +0.024 C ENDBRANCH 16 18 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 21 ATOM 21 C LIG 1 -1.728 -2.213 -0.004 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 -3.009 -1.409 -0.094 0.00 0.00 -0.031 A ATOM 23 C LIG 1 -3.575 -0.833 1.049 0.00 0.00 +0.031 A ATOM 24 C LIG 1 -4.763 -0.100 0.952 0.00 0.00 +0.051 A ATOM 25 C LIG 1 -5.409 0.091 -0.279 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -6.655 0.895 -0.312 0.00 0.00 +0.045 A ATOM 27 N LIG 1 -7.261 1.172 -1.536 0.00 0.00 -0.343 N ATOM 28 H LIG 1 -6.602 1.216 -2.308 0.00 0.00 +0.146 HD ATOM 29 C LIG 1 -8.319 2.171 -1.635 0.00 0.00 +0.102 C ATOM 30 C LIG 1 -9.247 2.046 -0.433 0.00 0.00 +0.023 C ATOM 31 C LIG 1 -8.457 2.148 0.876 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -7.176 1.356 0.843 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -6.496 1.129 2.146 0.00 0.00 +0.254 A ATOM 34 O LIG 1 -6.954 1.557 3.201 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -4.848 -0.511 -1.414 0.00 0.00 +0.012 A ATOM 36 N LIG 1 -5.321 0.434 2.117 0.00 0.00 -0.322 N ATOM 37 H LIG 1 -4.876 0.292 3.013 0.00 0.00 +0.169 HD ATOM 38 C LIG 1 -3.661 -1.248 -1.323 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 5