REMARK Name = BDB034639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.494 -1.204 0.398 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.820 0.249 0.497 0.00 0.00 +0.256 A ATOM 3 O LIG 1 0.095 0.986 1.161 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 1.949 0.686 -0.197 0.00 0.00 -0.299 N ATOM 5 C LIG 1 2.171 2.128 -0.250 0.00 0.00 +0.154 C ATOM 6 C LIG 1 2.857 -0.177 -0.834 0.00 0.00 +0.118 A ATOM 7 C LIG 1 2.563 -1.503 -0.852 0.00 0.00 +0.075 A ATOM 8 C LIG 1 1.353 -2.011 -0.241 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 3.490 -2.445 -1.552 0.00 0.00 +0.245 C ATOM 10 O LIG 1 4.046 -2.167 -2.608 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 3.717 -3.630 -0.919 0.00 0.00 -0.325 N ATOM 12 H LIG 1 3.458 -3.789 0.044 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 4.428 -4.228 -1.321 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 4.005 0.336 -1.445 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.272 -0.231 -2.266 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.214 0.612 -0.737 0.00 0.00 +0.068 A ATOM 17 C LIG 1 6.386 0.859 -1.473 0.00 0.00 +0.145 A ATOM 18 F LIG 1 6.355 0.761 -2.811 0.00 0.00 -0.204 F ATOM 19 C LIG 1 7.590 1.192 -0.859 0.00 0.00 +0.054 A ATOM 20 C LIG 1 7.633 1.302 0.527 0.00 0.00 +0.016 A ATOM 21 I LIG 1 9.416 1.799 1.470 0.00 0.00 -0.044 I ATOM 22 C LIG 1 6.483 1.086 1.286 0.00 0.00 +0.016 A ATOM 23 C LIG 1 5.278 0.751 0.655 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -0.781 -1.679 1.041 0.00 0.00 +0.078 C BRANCH 24 28 ATOM 25 C LIG 1 -4.235 -0.237 0.277 0.00 0.00 +0.166 A ATOM 26 C LIG 1 -3.059 -0.590 0.954 0.00 0.00 +0.167 A ATOM 27 F LIG 1 -2.938 -0.299 2.260 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -2.034 -1.279 0.299 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -2.229 -1.603 -1.045 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -3.413 -1.220 -1.654 0.00 0.00 +0.113 A ATOM 31 N LIG 1 -4.409 -0.558 -1.024 0.00 0.00 -0.237 NA BRANCH 25 32 ATOM 32 N LIG 1 -5.206 0.505 0.978 0.00 0.00 -0.242 N ATOM 33 H LIG 1 -5.258 0.189 1.937 0.00 0.00 +0.164 HD BRANCH 32 35 ATOM 34 C LIG 1 -7.365 -0.239 -0.742 0.00 0.00 +0.116 C ATOM 35 S LIG 1 -6.654 0.923 0.301 0.00 0.00 +0.103 S ATOM 36 O LIG 1 -6.487 2.201 -0.700 0.00 0.00 -0.231 OA BRANCH 35 37 ATOM 37 N LIG 1 -7.719 1.401 1.508 0.00 0.00 -0.234 NA ATOM 38 H LIG 1 -8.563 1.711 1.029 0.00 0.00 +0.138 HD ATOM 39 C LIG 1 -7.330 2.474 2.411 0.00 0.00 +0.117 C ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 8