REMARK Name = BDB019487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.149 1.577 2.385 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -0.880 0.441 1.653 0.00 0.00 +0.073 A ATOM 3 C LIG 1 0.388 -0.006 2.065 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.905 -1.161 1.425 0.00 0.00 +0.047 A ATOM 5 C LIG 1 0.146 -1.849 0.461 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -1.118 -1.402 0.067 0.00 0.00 -0.015 A ATOM 7 C LIG 1 0.829 0.877 3.119 0.00 0.00 -0.023 A ATOM 8 C LIG 1 2.061 0.787 3.952 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -1.629 -0.237 0.668 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -0.131 1.862 3.250 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.900 -2.123 -0.957 0.00 0.00 -0.017 A ATOM 12 C LIG 1 -3.266 -2.402 -0.764 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -4.032 -3.067 -1.739 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -3.404 -3.471 -2.915 0.00 0.00 +0.128 A ATOM 15 F LIG 1 -4.099 -4.115 -3.864 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.056 -3.214 -3.134 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -1.310 -2.542 -2.163 0.00 0.00 +0.011 A BRANCH 13 18 ATOM 18 C LIG 1 -5.496 -3.358 -1.503 0.00 0.00 +0.121 C BRANCH 18 19 ATOM 19 N LIG 1 -6.282 -2.149 -1.191 0.00 0.00 -0.304 NA ATOM 20 C LIG 1 -6.441 -1.298 -2.374 0.00 0.00 +0.104 C ATOM 21 C LIG 1 -7.598 -2.527 -0.672 0.00 0.00 +0.104 C ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 6 11 BRANCH 4 22 ATOM 22 C LIG 1 2.254 -1.692 1.704 0.00 0.00 +0.245 C ATOM 23 N LIG 1 3.279 -0.795 1.537 0.00 0.00 -0.307 N ATOM 24 H LIG 1 3.072 0.171 1.312 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 2.404 -2.873 1.988 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 4.658 -1.129 1.812 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 C LIG 1 5.492 -0.768 0.620 0.00 0.00 +0.037 A ATOM 28 C LIG 1 5.880 0.678 0.535 0.00 0.00 +0.254 A ATOM 29 O LIG 1 5.469 1.511 1.338 0.00 0.00 -0.268 OA ATOM 30 N LIG 1 6.709 1.031 -0.500 0.00 0.00 -0.326 N ATOM 31 H LIG 1 6.965 2.010 -0.536 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 7.171 0.163 -1.457 0.00 0.00 +0.016 A ATOM 33 C LIG 1 8.060 0.728 -2.521 0.00 0.00 +0.063 C ATOM 34 C LIG 1 6.805 -1.126 -1.398 0.00 0.00 +0.024 A ATOM 35 C LIG 1 5.943 -1.616 -0.331 0.00 0.00 -0.039 A ATOM 36 C LIG 1 5.618 -3.083 -0.403 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 4 22 BRANCH 1 37 ATOM 37 S LIG 1 -2.486 2.606 2.131 0.00 0.00 +0.061 S ATOM 38 O LIG 1 -2.344 3.678 3.099 0.00 0.00 -0.152 OA ATOM 39 O LIG 1 -3.638 1.725 2.154 0.00 0.00 -0.152 OA BRANCH 37 40 ATOM 40 C LIG 1 -2.365 3.360 0.482 0.00 0.00 +0.112 C ATOM 41 C LIG 1 -3.580 4.184 0.113 0.00 0.00 +0.034 C ATOM 42 C LIG 1 -3.349 2.852 -0.548 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 43 C LIG 1 -0.987 3.802 0.101 0.00 0.00 +0.058 C BRANCH 43 45 ATOM 44 C LIG 1 -0.225 6.198 0.092 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -0.509 5.069 0.755 0.00 0.00 -0.032 C ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 37 40 ENDBRANCH 1 37 TORSDOF 10