REMARK Name = BDB023334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.337 -1.166 -2.628 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -3.055 -0.155 -3.378 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -2.192 -2.504 -3.163 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 -4.357 -2.591 0.591 0.00 0.00 -0.040 A ATOM 5 C LIG 1 -3.728 -2.460 -0.656 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -3.088 -1.263 -1.023 0.00 0.00 +0.150 A ATOM 7 C LIG 1 -3.043 -0.170 -0.153 0.00 0.00 +0.148 A ATOM 8 C LIG 1 -3.681 -0.281 1.081 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -4.323 -1.473 1.445 0.00 0.00 +0.008 A BRANCH 4 11 ATOM 10 C LIG 1 -6.554 -3.593 1.308 0.00 0.00 +0.015 C ATOM 11 C LIG 1 -5.063 -3.885 1.035 0.00 0.00 -0.013 C ATOM 12 C LIG 1 -4.405 -4.419 2.325 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -5.004 -5.021 -0.011 0.00 0.00 +0.015 C ENDBRANCH 4 11 BRANCH 7 14 ATOM 14 O LIG 1 -2.384 0.948 -0.577 0.00 0.00 -0.485 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.998 1.911 0.404 0.00 0.00 +0.264 C BRANCH 15 16 ATOM 16 C LIG 1 -0.970 2.820 -0.227 0.00 0.00 -0.010 A ATOM 17 C LIG 1 0.227 3.112 0.441 0.00 0.00 +0.007 A ATOM 18 C LIG 1 1.172 3.960 -0.138 0.00 0.00 +0.000 A ATOM 19 C LIG 1 0.932 4.523 -1.390 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -0.258 4.248 -2.061 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -1.207 3.405 -1.481 0.00 0.00 +0.007 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 6 BRANCH 1 22 ATOM 22 N LIG 1 -0.813 -0.555 -2.384 0.00 0.00 -0.179 N ATOM 23 H LIG 1 -0.748 0.415 -2.670 0.00 0.00 +0.177 HD ATOM 24 C LIG 1 0.093 -1.073 -1.452 0.00 0.00 +0.298 C ATOM 25 O LIG 1 -0.138 -2.077 -0.794 0.00 0.00 -0.265 OA BRANCH 24 26 ATOM 26 C LIG 1 1.300 -0.279 -1.338 0.00 0.00 +0.192 A ATOM 27 O LIG 1 2.120 -0.508 -0.261 0.00 0.00 -0.450 OA ATOM 28 C LIG 1 3.170 0.352 -0.351 0.00 0.00 +0.140 A ATOM 29 C LIG 1 3.052 1.135 -1.486 0.00 0.00 +0.056 A ATOM 30 C LIG 1 4.053 2.083 -1.728 0.00 0.00 +0.136 A ATOM 31 C LIG 1 5.122 2.211 -0.836 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.223 1.398 0.303 0.00 0.00 +0.036 A ATOM 33 F LIG 1 3.992 2.881 -2.804 0.00 0.00 -0.205 F ATOM 34 C LIG 1 4.220 0.448 0.562 0.00 0.00 +0.070 A ATOM 35 C LIG 1 1.850 0.726 -2.119 0.00 0.00 +0.066 A BRANCH 32 36 ATOM 36 N LIG 1 6.304 1.554 1.199 0.00 0.00 -0.330 N ATOM 37 C LIG 1 6.828 0.568 2.104 0.00 0.00 +0.106 C ATOM 38 C LIG 1 8.060 1.468 2.236 0.00 0.00 +0.038 C ATOM 39 C LIG 1 7.612 2.070 0.901 0.00 0.00 +0.106 C ENDBRANCH 32 36 ENDBRANCH 24 26 ENDBRANCH 1 22 TORSDOF 8