REMARK Name = BDB016430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.129 -1.662 -1.242 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.823 -2.684 -1.155 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.662 -3.788 -1.900 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.925 -2.593 -0.304 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.749 -3.652 -0.246 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.137 -1.470 0.510 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.180 -0.427 0.425 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -0.065 -0.528 -0.440 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.318 0.782 1.295 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -0.829 1.960 0.767 0.00 0.00 -0.191 N ATOM 11 H LIG 1 -0.751 2.085 -0.236 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -1.862 0.674 2.392 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -1.208 3.126 1.473 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 -0.085 3.561 2.239 0.00 0.00 +0.226 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 N LIG 1 -3.266 -1.324 1.346 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -3.094 -0.700 2.150 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.574 -1.843 1.333 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -5.301 -1.882 2.536 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -4.739 -1.403 3.658 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -6.583 -2.422 2.615 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -7.168 -2.941 1.466 0.00 0.00 +0.016 A ATOM 22 I LIG 1 -9.070 -3.772 1.559 0.00 0.00 -0.044 I ATOM 23 C LIG 1 -6.479 -2.913 0.253 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -5.189 -2.370 0.191 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 25 ATOM 25 C LIG 1 1.301 -1.870 -2.181 0.00 0.00 +0.076 C BRANCH 25 29 ATOM 26 C LIG 1 4.154 0.406 -1.153 0.00 0.00 +0.175 A ATOM 27 C LIG 1 3.245 -0.648 -1.138 0.00 0.00 +0.168 A ATOM 28 F LIG 1 3.175 -1.458 -0.071 0.00 0.00 -0.202 F ATOM 29 C LIG 1 2.362 -0.799 -2.204 0.00 0.00 -0.003 A ATOM 30 C LIG 1 2.466 0.103 -3.271 0.00 0.00 +0.026 A ATOM 31 C LIG 1 3.419 1.114 -3.209 0.00 0.00 +0.113 A ATOM 32 N LIG 1 4.251 1.303 -2.160 0.00 0.00 -0.236 NA BRANCH 26 33 ATOM 33 N LIG 1 4.905 0.725 0.015 0.00 0.00 -0.187 N ATOM 34 H LIG 1 4.994 -0.086 0.630 0.00 0.00 +0.176 HD BRANCH 33 35 ATOM 35 S LIG 1 4.185 1.949 0.917 0.00 0.00 +0.110 S ATOM 36 O LIG 1 2.751 1.811 0.815 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 4.858 1.978 2.193 0.00 0.00 -0.138 OA BRANCH 35 39 ATOM 38 C LIG 1 6.066 3.643 0.051 0.00 0.00 +0.129 C ATOM 39 N LIG 1 4.646 3.282 0.019 0.00 0.00 -0.180 NA ATOM 40 H LIG 1 4.282 3.179 -0.930 0.00 0.00 +0.149 HD ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 9