REMARK Name = BDB040314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.810 0.578 -0.486 0.00 0.00 -0.032 A ATOM 2 C LIG 1 4.228 -0.128 -1.566 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.844 -0.386 -1.621 0.00 0.00 +0.061 A ATOM 4 C LIG 1 2.065 0.076 -0.565 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.593 -0.044 -0.340 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.382 0.629 0.935 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.586 1.119 1.454 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.827 1.736 2.476 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.642 0.761 0.498 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.998 1.021 0.569 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.906 0.740 1.531 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.044 0.211 0.890 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -3.351 0.280 1.434 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -3.473 0.943 2.668 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -2.366 1.477 3.324 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.095 1.372 2.761 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -4.651 -0.343 0.648 0.00 0.00 +0.045 C ATOM 18 C LIG 1 -5.714 -1.073 1.550 0.00 0.00 +0.090 C ATOM 19 C LIG 1 -4.949 -2.390 1.311 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -4.013 -2.695 2.238 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -5.720 -3.489 1.165 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -4.412 -1.768 0.006 0.00 0.00 +0.090 C BRANCH 17 23 ATOM 23 C LIG 1 -5.227 0.781 -0.242 0.00 0.00 +0.244 C ATOM 24 F LIG 1 -5.684 1.760 0.597 0.00 0.00 -0.236 F BRANCH 23 25 ATOM 25 C LIG 1 -6.299 0.380 -1.198 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -7.629 0.704 -1.100 0.00 0.00 -0.318 N ATOM 27 C LIG 1 -8.283 1.489 -0.087 0.00 0.00 +0.151 C ATOM 28 C LIG 1 -8.237 0.141 -2.180 0.00 0.00 +0.224 A ATOM 29 N LIG 1 -7.343 -0.479 -2.912 0.00 0.00 -0.138 NA ATOM 30 N LIG 1 -6.124 -0.314 -2.306 0.00 0.00 -0.132 NA ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 31 ATOM 31 C LIG 1 2.224 -1.138 -2.768 0.00 0.00 +0.418 C ATOM 32 F LIG 1 1.258 -0.412 -3.395 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.618 -2.287 -2.362 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.112 -1.499 -3.733 0.00 0.00 -0.166 F ENDBRANCH 3 31 BRANCH 1 35 ATOM 35 C LIG 1 6.303 0.818 -0.443 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 6.954 -0.202 0.371 0.00 0.00 -0.312 NA ATOM 37 H LIG 1 6.777 -1.123 -0.024 0.00 0.00 +0.122 HD BRANCH 36 38 ATOM 38 C LIG 1 8.389 0.019 0.530 0.00 0.00 +0.081 C BRANCH 38 40 ATOM 39 C LIG 1 9.126 -1.548 -1.352 0.00 0.00 +0.005 C ATOM 40 C LIG 1 9.235 -0.161 -0.737 0.00 0.00 +0.012 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 9