REMARK Name = BDB054755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.135 1.182 0.844 0.00 0.00 +0.139 A ATOM 2 C LIG 1 0.235 0.200 -0.103 0.00 0.00 +0.121 A ATOM 3 C LIG 1 1.588 -0.104 -0.216 0.00 0.00 +0.152 A ATOM 4 O LIG 1 2.147 -1.025 -1.081 0.00 0.00 -0.458 OA ATOM 5 C LIG 1 3.529 -0.912 -0.961 0.00 0.00 +0.127 C ATOM 6 C LIG 1 3.901 -0.122 0.271 0.00 0.00 +0.117 C ATOM 7 C LIG 1 4.315 -1.036 1.428 0.00 0.00 +0.033 C ATOM 8 C LIG 1 5.022 0.832 -0.105 0.00 0.00 +0.169 C ATOM 9 O LIG 1 5.080 1.974 0.370 0.00 0.00 -0.295 OA ATOM 10 C LIG 1 6.129 0.314 -1.000 0.00 0.00 +0.192 C ATOM 11 C LIG 1 5.773 -0.895 -1.834 0.00 0.00 +0.177 C ATOM 12 O LIG 1 6.610 -1.492 -2.508 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 4.360 -1.316 -1.923 0.00 0.00 +0.090 C ATOM 14 C LIG 1 2.573 0.519 0.563 0.00 0.00 +0.058 A ATOM 15 C LIG 1 2.209 1.496 1.463 0.00 0.00 +0.128 A ATOM 16 C LIG 1 0.860 1.818 1.617 0.00 0.00 +0.092 A ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.735 -0.503 -0.995 0.00 0.00 +0.251 C ATOM 18 N LIG 1 -2.015 -0.650 -0.516 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -2.273 -0.117 0.308 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -0.392 -0.921 -2.095 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.075 -1.155 -1.355 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 -4.387 -1.199 -0.597 0.00 0.00 -0.020 A ATOM 23 C LIG 1 -5.161 -0.006 -0.421 0.00 0.00 -0.013 A ATOM 24 C LIG 1 -6.383 -0.080 0.298 0.00 0.00 -0.015 A ATOM 25 C LIG 1 -7.168 1.068 0.486 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -6.756 2.291 -0.023 0.00 0.00 +0.124 A ATOM 27 C LIG 1 -5.568 2.403 -0.722 0.00 0.00 +0.039 A ATOM 28 F LIG 1 -7.515 3.377 0.171 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -6.808 -1.301 0.828 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -6.040 -2.452 0.675 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -4.780 1.267 -0.918 0.00 0.00 +0.011 A ATOM 32 C LIG 1 -4.826 -2.417 -0.019 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -4.034 -3.693 -0.139 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 17 BRANCH 10 34 ATOM 34 C LIG 1 7.396 0.082 -0.216 0.00 0.00 +0.148 C ATOM 35 O LIG 1 7.369 -0.400 0.917 0.00 0.00 -0.296 OA ATOM 36 C LIG 1 8.700 0.442 -0.879 0.00 0.00 +0.087 C ENDBRANCH 10 34 BRANCH 1 38 ATOM 37 C LIG 1 -1.866 2.483 1.879 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -1.472 1.482 0.947 0.00 0.00 -0.494 OA ENDBRANCH 1 38 BRANCH 15 39 ATOM 39 O LIG 1 3.113 2.175 2.219 0.00 0.00 -0.506 OA ATOM 40 H LIG 1 3.952 2.256 1.714 0.00 0.00 +0.292 HD ENDBRANCH 15 39 TORSDOF 6