REMARK Name = BDB047910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.789 1.575 -1.477 0.00 0.00 +0.009 A ATOM 2 C LIG 1 -4.294 2.797 -1.028 0.00 0.00 +0.128 A ATOM 3 F LIG 1 -5.505 3.210 -1.424 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -3.557 3.612 -0.178 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -2.290 3.204 0.239 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.760 1.984 -0.191 0.00 0.00 +0.122 A ATOM 7 C LIG 1 -2.507 1.176 -1.053 0.00 0.00 +0.053 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -4.618 0.696 -2.378 0.00 0.00 +0.149 C BRANCH 8 10 ATOM 9 C LIG 1 -6.923 0.097 -1.797 0.00 0.00 +0.403 C ATOM 10 N LIG 1 -5.568 -0.145 -1.657 0.00 0.00 -0.252 N ATOM 11 O LIG 1 -7.401 0.914 -2.574 0.00 0.00 -0.226 OA BRANCH 9 13 ATOM 12 C LIG 1 -9.079 -0.442 -1.058 0.00 0.00 +0.282 C ATOM 13 O LIG 1 -7.675 -0.696 -0.985 0.00 0.00 -0.454 OA ENDBRANCH 9 13 BRANCH 10 14 ATOM 14 C LIG 1 -5.061 -1.152 -0.725 0.00 0.00 +0.231 C BRANCH 14 15 ATOM 15 C LIG 1 -4.900 -0.617 0.691 0.00 0.00 +0.322 C ATOM 16 O LIG 1 -5.565 0.238 1.253 0.00 0.00 -0.249 OA BRANCH 15 17 ATOM 17 O LIG 1 -3.899 -1.236 1.357 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 -3.932 -0.820 2.245 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 19 ATOM 19 O LIG 1 -0.515 1.704 0.298 0.00 0.00 -0.486 OA BRANCH 19 20 ATOM 20 C LIG 1 0.043 0.425 -0.015 0.00 0.00 +0.288 C BRANCH 20 21 ATOM 21 C LIG 1 1.366 0.235 0.646 0.00 0.00 +0.120 A ATOM 22 C LIG 1 1.772 0.588 1.917 0.00 0.00 +0.129 A ATOM 23 C LIG 1 1.139 1.256 3.067 0.00 0.00 +0.088 C ATOM 24 O LIG 1 3.075 0.203 2.064 0.00 0.00 -0.440 OA ATOM 25 C LIG 1 3.397 -0.380 0.867 0.00 0.00 +0.228 A ATOM 26 N LIG 1 2.409 -0.393 -0.007 0.00 0.00 -0.210 NA BRANCH 25 27 ATOM 27 C LIG 1 4.758 -0.894 0.729 0.00 0.00 +0.037 A ATOM 28 C LIG 1 5.710 -0.760 1.754 0.00 0.00 +0.015 A ATOM 29 C LIG 1 7.008 -1.256 1.598 0.00 0.00 +0.027 A ATOM 30 C LIG 1 7.363 -1.887 0.405 0.00 0.00 +0.088 A ATOM 31 C LIG 1 6.431 -2.047 -0.621 0.00 0.00 +0.027 A ATOM 32 C LIG 1 5.137 -1.545 -0.457 0.00 0.00 +0.015 A BRANCH 30 33 ATOM 33 S LIG 1 9.007 -2.536 0.209 0.00 0.00 -0.006 S ATOM 34 O LIG 1 9.564 -2.720 1.535 0.00 0.00 -0.170 OA ATOM 35 O LIG 1 8.930 -3.642 -0.727 0.00 0.00 -0.170 OA ATOM 36 C LIG 1 9.879 -1.205 -0.576 0.00 0.00 +0.200 C ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 11