REMARK Name = BDB011511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.541 -0.924 -1.070 0.00 0.00 +0.200 C ATOM 2 C LIG 1 1.469 -2.031 -0.040 0.00 0.00 +0.200 C ATOM 3 C LIG 1 2.507 -3.131 -0.275 0.00 0.00 +0.054 C ATOM 4 O LIG 1 0.200 -2.662 -0.249 0.00 0.00 -0.485 OA ATOM 5 C LIG 1 -0.712 -2.167 0.636 0.00 0.00 +0.143 A ATOM 6 C LIG 1 -1.037 -0.811 0.781 0.00 0.00 +0.079 A ATOM 7 C LIG 1 -1.969 -0.525 1.802 0.00 0.00 +0.027 A ATOM 8 C LIG 1 -2.585 -1.521 2.575 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -2.296 -2.861 2.355 0.00 0.00 -0.047 A ATOM 10 C LIG 1 -2.931 -3.934 3.185 0.00 0.00 +0.044 C ATOM 11 N LIG 1 -0.527 0.267 -0.046 0.00 0.00 -0.262 N ATOM 12 C LIG 1 -1.345 -3.174 1.387 0.00 0.00 +0.051 A ATOM 13 C LIG 1 0.628 0.290 -0.831 0.00 0.00 +0.244 C ATOM 14 O LIG 1 0.952 1.326 -1.448 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 3.715 0.060 -0.342 0.00 0.00 +0.233 C ATOM 16 N LIG 1 2.893 -0.402 -1.359 0.00 0.00 -0.300 N ATOM 17 H LIG 1 2.918 0.167 -2.199 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 3.470 -0.142 0.844 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 4.964 0.811 -0.850 0.00 0.00 +0.169 C BRANCH 19 21 ATOM 20 C LIG 1 3.991 3.042 -0.655 0.00 0.00 +0.101 C ATOM 21 N LIG 1 5.080 2.164 -0.251 0.00 0.00 -0.307 NA ATOM 22 H LIG 1 5.969 2.555 -0.570 0.00 0.00 +0.122 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 6.223 -0.056 -0.596 0.00 0.00 +0.137 C ATOM 24 C LIG 1 6.700 -0.093 0.854 0.00 0.00 +0.040 C BRANCH 23 25 ATOM 25 O LIG 1 7.292 0.448 -1.417 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 8.088 -0.069 -1.204 0.00 0.00 +0.210 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 11 27 ATOM 27 C LIG 1 -1.321 1.523 -0.102 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 -2.772 1.389 -0.575 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -3.831 2.108 0.077 0.00 0.00 -0.010 A ATOM 30 C LIG 1 -5.163 1.933 -0.387 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -6.235 2.593 0.237 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -6.014 3.445 1.313 0.00 0.00 +0.018 A ATOM 33 C LIG 1 -4.726 3.658 1.778 0.00 0.00 +0.016 A ATOM 34 BR LIG 1 -7.470 4.322 2.138 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 -5.421 1.109 -1.486 0.00 0.00 +0.012 A ATOM 36 C LIG 1 -4.387 0.461 -2.151 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -3.653 3.002 1.165 0.00 0.00 +0.010 A ATOM 38 C LIG 1 -3.073 0.589 -1.701 0.00 0.00 +0.125 A BRANCH 38 39 ATOM 39 O LIG 1 -2.034 0.008 -2.383 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -2.276 -1.336 -2.794 0.00 0.00 +0.277 C ENDBRANCH 38 39 ENDBRANCH 27 28 ENDBRANCH 11 27 TORSDOF 8