REMARK Name = BDB013408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.675 0.931 1.569 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.786 1.086 2.965 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.875 1.915 3.593 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.124 0.420 3.797 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.147 -0.370 3.266 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.293 -0.519 1.883 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.367 0.139 1.051 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.635 1.599 0.600 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -2.791 -1.040 -0.482 0.00 0.00 +0.191 C ATOM 10 O LIG 1 -2.614 -0.184 -1.621 0.00 0.00 -0.470 OA ATOM 11 C LIG 1 -3.740 0.320 -2.179 0.00 0.00 +0.242 A ATOM 12 C LIG 1 -4.482 1.355 -1.654 0.00 0.00 +0.167 A ATOM 13 C LIG 1 -5.572 1.838 -2.392 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -5.862 1.285 -3.634 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -5.051 0.264 -4.090 0.00 0.00 +0.115 A ATOM 16 S LIG 1 -4.211 2.069 -0.075 0.00 0.00 +0.066 S ATOM 17 O LIG 1 -3.690 3.401 -0.292 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -5.452 1.868 0.647 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -3.042 1.150 0.725 0.00 0.00 -0.169 NA ATOM 20 N LIG 1 -4.001 -0.223 -3.394 0.00 0.00 -0.220 NA ATOM 21 C LIG 1 -3.311 -0.310 0.768 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -4.980 -2.434 -0.785 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -3.458 -2.391 -0.810 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.387 -1.374 1.238 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 3.298 -0.583 0.278 0.00 0.00 -0.034 A ATOM 26 C LIG 1 4.033 0.581 0.646 0.00 0.00 -0.017 A ATOM 27 C LIG 1 3.957 1.212 2.008 0.00 0.00 +0.046 C ATOM 28 C LIG 1 4.828 1.189 -0.355 0.00 0.00 +0.116 A ATOM 29 N LIG 1 5.617 2.312 -0.292 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 6.176 2.499 -1.479 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 5.748 1.510 -2.283 0.00 0.00 -0.247 N ATOM 32 C LIG 1 6.204 1.469 -3.647 0.00 0.00 +0.175 C ATOM 33 C LIG 1 4.895 0.657 -1.637 0.00 0.00 +0.089 A ATOM 34 C LIG 1 4.194 -0.481 -2.023 0.00 0.00 +0.030 A ATOM 35 C LIG 1 3.400 -1.082 -1.044 0.00 0.00 +0.007 A ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 3.202 -2.256 2.202 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 4.056 -3.268 1.492 0.00 0.00 +0.306 C ATOM 38 O LIG 1 5.256 -3.429 1.642 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 3.357 -4.089 0.685 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 4.039 -4.707 0.343 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 6 24 TORSDOF 8