REMARK Name = BDB014616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.261 3.490 -0.813 0.00 0.00 +0.324 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.027 3.195 0.035 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -0.202 2.201 0.970 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -1.149 1.837 1.110 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.025 3.817 -0.093 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 0.842 1.776 1.885 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 1.712 0.635 1.317 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 0.837 -0.390 0.817 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 0.291 0.052 0.139 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 2.683 1.118 0.208 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 3.766 0.205 -0.215 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 4.808 0.052 0.811 0.00 0.00 +0.120 C ATOM 13 C LIG 1 5.913 -0.905 0.408 0.00 0.00 -0.030 A ATOM 14 C LIG 1 5.711 -1.853 -0.611 0.00 0.00 -0.042 A ATOM 15 C LIG 1 6.737 -2.747 -0.944 0.00 0.00 +0.004 A ATOM 16 C LIG 1 7.948 -2.718 -0.254 0.00 0.00 +0.000 A ATOM 17 C LIG 1 8.145 -1.794 0.769 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.417 -1.860 -1.385 0.00 0.00 +0.051 C ATOM 19 C LIG 1 7.133 -0.893 1.101 0.00 0.00 +0.005 A ATOM 20 C LIG 1 3.291 -1.109 -0.658 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 -1.900 2.260 -1.171 0.00 0.00 -0.481 OA BRANCH 21 23 ATOM 22 C LIG 1 -4.221 1.737 -0.889 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -3.204 2.437 -1.544 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -3.525 3.258 -2.630 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -4.856 3.414 -3.026 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -5.871 2.744 -2.346 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -5.558 1.905 -1.277 0.00 0.00 +0.032 A BRANCH 22 28 ATOM 28 S LIG 1 -3.852 0.683 0.490 0.00 0.00 +0.064 S ATOM 29 O LIG 1 -5.105 0.185 1.022 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -2.917 1.389 1.345 0.00 0.00 -0.153 OA BRANCH 28 37 ATOM 31 C LIG 1 -3.363 -2.014 2.998 0.00 0.00 +0.025 C ATOM 32 C LIG 1 -3.160 -2.473 1.553 0.00 0.00 +0.066 C ATOM 33 N LIG 1 -4.477 -2.736 0.931 0.00 0.00 -0.311 NA ATOM 34 H LIG 1 -5.081 -1.930 1.139 0.00 0.00 +0.122 HD ATOM 35 C LIG 1 -4.316 -2.803 -0.528 0.00 0.00 +0.098 C ATOM 36 C LIG 1 -3.839 -1.478 -1.159 0.00 0.00 +0.124 C ATOM 37 N LIG 1 -3.038 -0.637 -0.210 0.00 0.00 -0.174 NA ATOM 38 C LIG 1 -2.264 -1.484 0.757 0.00 0.00 +0.128 C ENDBRANCH 28 37 ENDBRANCH 22 28 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 10