REMARK Name = BDB041375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.189 -1.328 -0.073 0.00 0.00 -0.038 A ATOM 2 C LIG 1 -1.737 -1.913 -1.222 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.930 -2.630 -2.141 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.442 -2.735 -1.890 0.00 0.00 +0.024 A ATOM 5 S LIG 1 1.217 -3.652 -3.140 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -0.235 -3.880 -3.997 0.00 0.00 +0.046 A ATOM 7 C LIG 1 1.043 -2.145 -0.750 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -1.300 -3.291 -3.362 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.181 -1.478 0.152 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.034 -0.517 0.917 0.00 0.00 +0.066 C BRANCH 10 21 ATOM 11 C LIG 1 -0.952 2.058 -0.262 0.00 0.00 +0.046 C ATOM 12 C LIG 1 -2.417 1.715 -0.338 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -3.312 2.614 -0.968 0.00 0.00 +0.116 A ATOM 14 N LIG 1 -3.078 3.836 -1.553 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 -4.233 4.321 -1.986 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 -5.185 3.417 -1.684 0.00 0.00 -0.247 N ATOM 17 C LIG 1 -6.554 3.701 -2.014 0.00 0.00 +0.175 C ATOM 18 C LIG 1 -4.666 2.318 -1.056 0.00 0.00 +0.089 A ATOM 19 C LIG 1 -5.216 1.139 -0.569 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -4.335 0.241 0.044 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.956 0.499 0.197 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 -2.616 -1.389 2.100 0.00 0.00 +0.073 C ATOM 23 C LIG 1 -3.265 -2.713 1.629 0.00 0.00 +0.023 C ATOM 24 C LIG 1 -1.494 -1.802 3.090 0.00 0.00 +0.023 C BRANCH 22 25 ATOM 25 C LIG 1 -3.637 -0.595 2.927 0.00 0.00 +0.311 C ATOM 26 O LIG 1 -4.800 -0.944 3.095 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -3.166 0.538 3.496 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -2.247 0.781 3.279 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 29 ATOM 29 C LIG 1 2.534 -2.219 -0.450 0.00 0.00 +0.121 C BRANCH 29 30 ATOM 30 N LIG 1 3.065 -1.009 0.198 0.00 0.00 -0.289 NA ATOM 31 C LIG 1 4.388 -1.217 0.805 0.00 0.00 +0.133 C ATOM 32 C LIG 1 5.559 -0.689 0.003 0.00 0.00 +0.124 C ATOM 33 C LIG 1 6.003 -1.361 -1.278 0.00 0.00 +0.053 C ATOM 34 C LIG 1 6.820 -1.531 -0.034 0.00 0.00 +0.053 C ATOM 35 O LIG 1 5.853 0.728 0.113 0.00 0.00 -0.483 OA ATOM 36 C LIG 1 4.831 1.624 0.278 0.00 0.00 +0.144 A ATOM 37 C LIG 1 3.493 1.429 -0.059 0.00 0.00 +0.101 A ATOM 38 N LIG 1 2.532 2.362 0.189 0.00 0.00 -0.213 NA ATOM 39 C LIG 1 2.915 3.517 0.752 0.00 0.00 +0.213 A ATOM 40 C LIG 1 4.220 3.814 1.089 0.00 0.00 +0.070 A ATOM 41 C LIG 1 5.192 2.847 0.844 0.00 0.00 +0.053 A ATOM 42 C LIG 1 3.030 0.153 -0.711 0.00 0.00 +0.144 C BRANCH 39 43 ATOM 43 O LIG 1 1.903 4.397 0.982 0.00 0.00 -0.492 OA ATOM 44 H LIG 1 2.287 5.221 1.311 0.00 0.00 +0.294 HD ENDBRANCH 39 43 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 8