REMARK Name = BDB054331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.474 -1.454 -0.481 0.00 0.00 -0.285 N ATOM 2 C LIG 1 1.600 -2.840 -0.379 0.00 0.00 +0.307 C ATOM 3 N LIG 1 2.873 -3.316 -0.580 0.00 0.00 -0.267 N ATOM 4 H LIG 1 3.517 -2.704 -1.058 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 0.628 -3.550 -0.134 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 3.331 -4.644 -0.434 0.00 0.00 +0.070 A ATOM 7 C LIG 1 4.624 -4.927 -0.900 0.00 0.00 +0.147 A ATOM 8 F LIG 1 5.351 -3.947 -1.461 0.00 0.00 -0.203 F ATOM 9 C LIG 1 5.177 -6.198 -0.797 0.00 0.00 +0.078 A ATOM 10 C LIG 1 4.425 -7.204 -0.211 0.00 0.00 +0.126 A ATOM 11 F LIG 1 4.943 -8.434 -0.101 0.00 0.00 -0.205 F ATOM 12 C LIG 1 3.143 -6.954 0.269 0.00 0.00 +0.040 A ATOM 13 C LIG 1 2.594 -5.671 0.160 0.00 0.00 +0.029 A ENDBRANCH 3 6 BRANCH 1 14 ATOM 14 C LIG 1 2.585 -0.498 -0.535 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 C LIG 1 2.936 -0.130 -1.975 0.00 0.00 +0.019 C BRANCH 15 16 ATOM 16 C LIG 1 4.191 0.738 -2.112 0.00 0.00 +0.002 C BRANCH 16 17 ATOM 17 C LIG 1 4.072 2.129 -1.479 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 4.696 2.202 -0.081 0.00 0.00 -0.000 C BRANCH 18 20 ATOM 19 C LIG 1 5.154 4.712 -0.080 0.00 0.00 +0.004 C ATOM 20 C LIG 1 4.465 3.547 0.611 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 1 21 ATOM 21 C LIG 1 0.124 -0.889 -0.390 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 -0.313 -0.668 1.063 0.00 0.00 +0.054 C BRANCH 22 23 ATOM 23 C LIG 1 -1.695 -0.070 1.142 0.00 0.00 -0.046 A ATOM 24 C LIG 1 -2.824 -0.901 1.140 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -4.105 -0.349 1.192 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -4.265 1.034 1.211 0.00 0.00 +0.122 A ATOM 27 C LIG 1 -3.151 1.868 1.254 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -1.869 1.319 1.203 0.00 0.00 +0.007 A BRANCH 26 29 ATOM 29 O LIG 1 -5.526 1.551 1.302 0.00 0.00 -0.475 OA BRANCH 29 30 ATOM 30 C LIG 1 -6.107 1.982 0.058 0.00 0.00 +0.203 C ATOM 31 C LIG 1 -5.614 3.399 -0.284 0.00 0.00 +0.068 C BRANCH 30 32 ATOM 32 C LIG 1 -5.879 1.067 -1.175 0.00 0.00 +0.349 C ATOM 33 O LIG 1 -5.329 1.373 -2.223 0.00 0.00 -0.246 OA BRANCH 32 34 ATOM 34 O LIG 1 -6.370 -0.183 -1.026 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 -6.122 -0.634 -1.861 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 30 32 BRANCH 30 36 ATOM 36 C LIG 1 -7.643 2.016 0.300 0.00 0.00 +0.056 C ATOM 37 C LIG 1 -8.100 2.978 1.392 0.00 0.00 +0.008 C ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 15