REMARK Name = BDB027279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.191 0.799 -0.498 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.453 0.508 -1.039 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.576 1.246 -0.609 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.437 2.250 0.347 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.232 2.529 0.890 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.164 1.811 0.465 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.569 3.059 0.848 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.544 3.588 2.154 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -4.603 4.352 2.640 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -4.546 4.835 3.889 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.706 4.611 1.842 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -6.724 5.346 2.309 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.763 4.113 0.548 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.701 3.344 0.055 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 3.328 0.004 0.038 0.00 0.00 +0.059 C ATOM 16 C LIG 1 1.836 -0.487 0.103 0.00 0.00 +0.129 C ATOM 17 N LIG 1 0.949 0.117 -0.922 0.00 0.00 -0.327 N ATOM 18 C LIG 1 1.573 0.655 -2.136 0.00 0.00 +0.105 C ATOM 19 C LIG 1 2.783 -0.191 -2.500 0.00 0.00 +0.021 C ATOM 20 C LIG 1 3.860 -0.180 -1.410 0.00 0.00 +0.027 C BRANCH 15 21 ATOM 21 N LIG 1 3.416 1.445 0.386 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 2.768 1.978 -0.190 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 3.107 1.585 1.348 0.00 0.00 +0.119 HD ENDBRANCH 15 21 BRANCH 15 24 ATOM 24 C LIG 1 4.144 -0.830 1.102 0.00 0.00 +0.138 C BRANCH 24 26 ATOM 25 C LIG 1 6.590 -0.344 0.323 0.00 0.00 +0.010 C ATOM 26 C LIG 1 5.580 -0.355 1.471 0.00 0.00 +0.013 C ATOM 27 C LIG 1 6.142 -1.219 2.611 0.00 0.00 +0.010 C ENDBRANCH 24 26 BRANCH 24 28 ATOM 28 O LIG 1 4.133 -2.220 0.758 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 4.914 -2.414 0.214 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 15 24 ENDBRANCH 1 17 BRANCH 2 30 ATOM 30 C LIG 1 -1.672 -0.626 -2.012 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 N LIG 1 -2.190 -1.802 -1.340 0.00 0.00 -0.310 N ATOM 32 C LIG 1 -3.502 -2.177 -1.260 0.00 0.00 +0.166 A ATOM 33 C LIG 1 -3.484 -3.379 -0.572 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -4.727 -3.994 -0.345 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -5.845 -3.374 -0.788 0.00 0.00 -0.219 NA ATOM 36 C LIG 1 -5.709 -2.206 -1.452 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -2.194 -3.733 -0.231 0.00 0.00 -0.231 NA ATOM 38 N LIG 1 -4.579 -1.527 -1.737 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -1.443 -2.765 -0.714 0.00 0.00 +0.202 A BRANCH 34 40 ATOM 40 N LIG 1 -4.868 -5.200 0.330 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -4.070 -5.425 0.915 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -5.790 -5.306 0.731 0.00 0.00 +0.144 HD ENDBRANCH 34 40 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9