REMARK Name = BDB008043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.726 -0.440 -1.149 0.00 0.00 +0.174 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.764 0.296 0.174 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -0.551 1.705 0.349 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.746 1.994 1.698 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.614 3.285 2.225 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.274 4.310 1.337 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.072 4.059 -0.016 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -0.101 5.915 1.936 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.062 0.815 2.325 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -1.214 0.716 3.321 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -0.208 2.760 -0.523 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -1.073 -0.228 1.428 0.00 0.00 +0.130 A BRANCH 12 13 ATOM 13 C LIG 1 -1.303 -1.598 1.813 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -0.566 -2.535 1.557 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -2.424 -1.710 2.558 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -3.053 -0.983 2.376 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -2.138 -1.040 -1.416 0.00 0.00 +0.235 C ATOM 18 N LIG 1 -3.094 -0.073 -1.700 0.00 0.00 -0.310 N ATOM 19 H LIG 1 -2.824 0.896 -1.597 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -2.414 -2.234 -1.324 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -4.500 -0.379 -1.600 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 -4.965 -0.255 -0.168 0.00 0.00 -0.030 A ATOM 23 C LIG 1 -5.279 -1.399 0.577 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -5.703 -1.290 1.903 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.800 -0.036 2.503 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.476 1.109 1.778 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.062 1.002 0.449 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 17 BRANCH 1 28 ATOM 28 N LIG 1 0.305 -1.489 -1.155 0.00 0.00 -0.298 NA ATOM 29 H LIG 1 0.099 -2.168 -0.413 0.00 0.00 +0.123 HD BRANCH 28 30 ATOM 30 C LIG 1 1.680 -0.973 -1.074 0.00 0.00 +0.069 C BRANCH 30 31 ATOM 31 C LIG 1 2.474 -1.508 -2.291 0.00 0.00 +0.030 C BRANCH 31 33 ATOM 32 C LIG 1 2.674 -1.690 -4.799 0.00 0.00 +0.015 C ATOM 33 C LIG 1 1.939 -1.013 -3.645 0.00 0.00 +0.050 C BRANCH 33 34 ATOM 34 C LIG 1 2.140 0.483 -3.756 0.00 0.00 +0.226 C ATOM 35 O LIG 1 1.228 1.300 -3.654 0.00 0.00 -0.301 OA ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 36 ATOM 36 C LIG 1 2.366 -1.398 0.260 0.00 0.00 +0.103 C BRANCH 36 37 ATOM 37 N LIG 1 3.704 -0.802 0.458 0.00 0.00 -0.297 NA ATOM 38 C LIG 1 3.640 0.634 0.819 0.00 0.00 +0.112 C ATOM 39 C LIG 1 3.803 0.902 2.323 0.00 0.00 +0.175 C ATOM 40 O LIG 1 5.047 0.421 2.849 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 5.555 -0.717 2.137 0.00 0.00 +0.175 C ATOM 42 C LIG 1 4.442 -1.559 1.496 0.00 0.00 +0.112 C ENDBRANCH 36 37 ENDBRANCH 30 36 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 13