REMARK Name = BDB013390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.692 -3.398 -0.096 0.00 0.00 +0.044 C ATOM 2 C LIG 1 1.229 -3.051 -0.112 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.673 -2.174 -1.064 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.704 -1.881 -0.991 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.537 -2.422 0.006 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -0.959 -3.280 0.945 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.402 -3.590 0.885 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.497 -1.504 -2.149 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 2.375 -0.429 -1.611 0.00 0.00 -0.171 NA ATOM 10 S LIG 1 1.721 1.143 -1.812 0.00 0.00 +0.063 S ATOM 11 O LIG 1 0.310 1.065 -1.486 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 2.121 1.647 -3.110 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 2.493 2.107 -0.534 0.00 0.00 +0.126 A ATOM 14 C LIG 1 3.885 2.296 -0.501 0.00 0.00 +0.056 A ATOM 15 C LIG 1 4.383 3.163 0.492 0.00 0.00 +0.025 A ATOM 16 C LIG 1 3.544 3.794 1.417 0.00 0.00 +0.002 A ATOM 17 C LIG 1 2.174 3.576 1.375 0.00 0.00 +0.002 A ATOM 18 N LIG 1 4.747 1.630 -1.382 0.00 0.00 -0.330 N ATOM 19 C LIG 1 6.026 2.252 -1.713 0.00 0.00 +0.129 C ATOM 20 C LIG 1 4.780 0.173 -1.165 0.00 0.00 +0.122 C ATOM 21 C LIG 1 1.646 2.738 0.399 0.00 0.00 +0.030 A ATOM 22 C LIG 1 3.790 -0.567 -2.070 0.00 0.00 +0.128 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -3.014 -2.008 0.022 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -3.212 -0.541 0.449 0.00 0.00 -0.034 A ATOM 25 C LIG 1 -4.077 0.328 -0.277 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -4.820 -0.128 -1.503 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -4.208 1.655 0.189 0.00 0.00 +0.116 A ATOM 28 N LIG 1 -4.962 2.694 -0.301 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 -4.765 3.754 0.471 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -3.890 3.395 1.427 0.00 0.00 -0.247 N ATOM 31 C LIG 1 -3.477 4.369 2.401 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -3.518 2.083 1.317 0.00 0.00 +0.089 A ATOM 33 C LIG 1 -2.678 1.251 2.055 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -2.548 -0.065 1.601 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -3.959 -2.892 0.853 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -4.075 -4.264 0.254 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -4.372 -4.532 -0.898 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.835 -5.244 1.147 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -3.945 -6.067 0.625 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 7