REMARK Name = BDB014128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.464 -0.520 -0.208 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -2.699 0.854 0.041 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -1.722 1.539 0.779 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -1.843 2.853 1.024 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -0.567 0.901 1.233 0.00 0.00 +0.164 A ATOM 6 F LIG 1 0.339 1.605 1.927 0.00 0.00 -0.202 F ATOM 7 C LIG 1 -0.329 -0.449 0.969 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.289 -1.158 0.239 0.00 0.00 +0.021 A ENDROOT BRANCH 1 10 ATOM 9 O LIG 1 -4.009 -0.794 -1.958 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -3.451 -1.309 -0.995 0.00 0.00 +0.246 C ATOM 11 N LIG 1 -3.688 -2.596 -0.548 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -3.340 -2.877 0.360 0.00 0.00 +0.149 HD BRANCH 11 13 ATOM 13 C LIG 1 -4.650 -3.444 -1.180 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -4.216 -4.451 -2.208 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -4.698 -4.914 -0.865 0.00 0.00 +0.024 C ENDBRANCH 11 13 ENDBRANCH 1 10 BRANCH 2 16 ATOM 16 N LIG 1 -3.902 1.450 -0.397 0.00 0.00 -0.309 N ATOM 17 H LIG 1 -4.271 1.026 -1.260 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -4.678 2.532 0.055 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.553 3.166 -0.844 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -5.644 2.708 -2.103 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -6.337 4.257 -0.478 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -6.254 4.740 0.823 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -7.410 6.366 1.400 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -5.398 4.135 1.742 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -4.616 3.038 1.357 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 2 16 BRANCH 7 26 ATOM 26 C LIG 1 0.944 -1.111 1.437 0.00 0.00 +0.076 C BRANCH 26 27 ATOM 27 C LIG 1 2.164 -0.700 0.655 0.00 0.00 -0.003 A ATOM 28 C LIG 1 3.188 0.024 1.264 0.00 0.00 +0.168 A ATOM 29 F LIG 1 3.101 0.379 2.555 0.00 0.00 -0.202 F ATOM 30 C LIG 1 4.303 0.390 0.513 0.00 0.00 +0.175 A ATOM 31 N LIG 1 4.468 0.078 -0.787 0.00 0.00 -0.236 NA ATOM 32 C LIG 1 3.468 -0.624 -1.363 0.00 0.00 +0.113 A ATOM 33 C LIG 1 2.318 -1.032 -0.697 0.00 0.00 +0.026 A BRANCH 30 34 ATOM 34 N LIG 1 5.394 1.076 1.114 0.00 0.00 -0.187 N ATOM 35 H LIG 1 5.066 1.651 1.890 0.00 0.00 +0.176 HD BRANCH 34 36 ATOM 36 S LIG 1 6.569 0.063 1.735 0.00 0.00 +0.111 S ATOM 37 O LIG 1 5.950 -1.048 2.415 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 7.539 0.894 2.406 0.00 0.00 -0.138 OA BRANCH 36 39 ATOM 39 N LIG 1 7.300 -0.544 0.364 0.00 0.00 -0.175 NA ATOM 40 H LIG 1 7.895 -1.331 0.621 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 C LIG 1 7.979 0.435 -0.513 0.00 0.00 +0.140 C BRANCH 41 42 ATOM 42 C LIG 1 7.984 -0.067 -1.949 0.00 0.00 +0.230 C ATOM 43 F LIG 1 8.738 0.771 -2.712 0.00 0.00 -0.248 F ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 11