REMARK Name = BDB019472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.903 4.189 -2.249 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -0.857 2.909 -1.731 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -2.147 2.372 -1.891 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -2.364 1.046 -1.443 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -1.318 0.304 -0.862 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.040 0.846 -0.707 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -2.970 3.398 -2.482 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -4.416 3.322 -2.832 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.189 2.164 -1.142 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -2.166 4.505 -2.667 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.048 0.050 -0.117 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.359 -1.229 -0.576 0.00 0.00 +0.119 A ATOM 13 N LIG 1 2.343 -2.016 -0.075 0.00 0.00 -0.259 NA ATOM 14 C LIG 1 3.078 -1.527 0.949 0.00 0.00 +0.043 A ATOM 15 C LIG 1 2.860 -0.253 1.466 0.00 0.00 +0.024 A ATOM 16 C LIG 1 1.837 0.532 0.932 0.00 0.00 +0.012 A BRANCH 14 17 ATOM 17 C LIG 1 4.210 -2.373 1.490 0.00 0.00 +0.071 C BRANCH 17 18 ATOM 18 C LIG 1 4.024 -3.881 1.237 0.00 0.00 +0.090 C BRANCH 18 19 ATOM 19 N LIG 1 5.035 -4.777 1.817 0.00 0.00 -0.298 NA ATOM 20 C LIG 1 6.361 -4.666 1.192 0.00 0.00 +0.112 C ATOM 21 C LIG 1 7.420 -5.400 2.027 0.00 0.00 +0.175 C ATOM 22 O LIG 1 7.595 -4.831 3.333 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 6.420 -4.174 3.828 0.00 0.00 +0.175 C ATOM 24 C LIG 1 5.109 -4.766 3.286 0.00 0.00 +0.112 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 25 ATOM 25 C LIG 1 -3.680 0.392 -1.585 0.00 0.00 +0.245 C ATOM 26 N LIG 1 -4.210 -0.091 -0.412 0.00 0.00 -0.307 N ATOM 27 H LIG 1 -3.719 0.035 0.467 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 -4.218 0.297 -2.679 0.00 0.00 -0.270 OA BRANCH 26 29 ATOM 29 C LIG 1 -5.423 -0.877 -0.368 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 C LIG 1 -5.056 -2.317 -0.164 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -4.640 -2.662 1.236 0.00 0.00 +0.254 A ATOM 32 O LIG 1 -4.551 -1.810 2.117 0.00 0.00 -0.268 OA ATOM 33 N LIG 1 -4.344 -3.978 1.485 0.00 0.00 -0.326 N ATOM 34 H LIG 1 -4.064 -4.189 2.435 0.00 0.00 +0.169 HD ATOM 35 C LIG 1 -4.380 -4.974 0.542 0.00 0.00 +0.016 A ATOM 36 C LIG 1 -4.007 -6.354 0.990 0.00 0.00 +0.063 C ATOM 37 C LIG 1 -4.733 -4.668 -0.715 0.00 0.00 +0.024 A ATOM 38 C LIG 1 -5.085 -3.303 -1.089 0.00 0.00 -0.039 A ATOM 39 C LIG 1 -5.444 -3.128 -2.539 0.00 0.00 +0.044 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 4 25 BRANCH 1 40 ATOM 40 S LIG 1 0.349 5.345 -2.151 0.00 0.00 +0.061 S ATOM 41 O LIG 1 1.577 4.599 -2.353 0.00 0.00 -0.152 OA ATOM 42 O LIG 1 -0.037 6.408 -3.061 0.00 0.00 -0.152 OA BRANCH 40 43 ATOM 43 C LIG 1 0.438 6.094 -0.496 0.00 0.00 +0.112 C ATOM 44 C LIG 1 -0.443 5.523 0.588 0.00 0.00 +0.034 C ATOM 45 C LIG 1 -0.827 6.817 -0.086 0.00 0.00 +0.034 C BRANCH 43 46 ATOM 46 C LIG 1 1.804 6.668 -0.256 0.00 0.00 +0.058 C BRANCH 46 48 ATOM 47 C LIG 1 2.289 8.759 1.058 0.00 0.00 +0.004 C ATOM 48 C LIG 1 2.008 7.450 1.017 0.00 0.00 -0.032 C ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 11