REMARK Name = BDB060048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.919 1.149 0.599 0.00 0.00 +0.099 A ATOM 2 C LIG 1 -1.517 -0.072 0.030 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.746 -1.277 0.755 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -2.361 -1.180 2.022 0.00 0.00 +0.073 A ATOM 5 C LIG 1 -2.596 -2.340 2.745 0.00 0.00 +0.028 A ATOM 6 C LIG 1 -2.242 -3.601 2.259 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -1.628 -3.722 1.015 0.00 0.00 -0.050 A ATOM 8 C LIG 1 -1.277 -5.069 0.459 0.00 0.00 +0.044 C ATOM 9 N LIG 1 -2.728 -0.009 2.563 0.00 0.00 -0.254 NA ATOM 10 C LIG 1 -1.399 -2.562 0.266 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -2.503 1.121 1.853 0.00 0.00 +0.128 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -1.739 2.480 -0.018 0.00 0.00 +0.342 C ATOM 13 O LIG 1 -1.654 3.509 0.631 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 -1.741 2.386 -1.373 0.00 0.00 -0.461 OA BRANCH 14 16 ATOM 15 C LIG 1 -2.964 4.265 -2.287 0.00 0.00 +0.048 C ATOM 16 C LIG 1 -1.603 3.628 -2.081 0.00 0.00 +0.229 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 2 17 ATOM 17 N LIG 1 -0.789 -0.108 -1.199 0.00 0.00 -0.313 N ATOM 18 H LIG 1 -1.136 0.625 -1.825 0.00 0.00 +0.152 HD BRANCH 17 19 ATOM 19 C LIG 1 0.628 -0.161 -1.310 0.00 0.00 +0.033 A ATOM 20 C LIG 1 1.468 -0.487 -0.236 0.00 0.00 +0.047 A ATOM 21 C LIG 1 2.852 -0.572 -0.413 0.00 0.00 +0.049 A ATOM 22 C LIG 1 3.410 -0.360 -1.670 0.00 0.00 +0.024 A ATOM 23 C LIG 1 2.586 -0.068 -2.754 0.00 0.00 +0.004 A ATOM 24 C LIG 1 1.204 0.022 -2.576 0.00 0.00 +0.023 A BRANCH 21 25 ATOM 25 N LIG 1 3.670 -0.870 0.715 0.00 0.00 -0.221 N ATOM 26 H LIG 1 3.236 -1.378 1.485 0.00 0.00 +0.173 HD BRANCH 25 27 ATOM 27 S LIG 1 4.791 0.266 1.253 0.00 0.00 +0.040 S ATOM 28 O LIG 1 5.658 0.657 0.164 0.00 0.00 -0.155 OA ATOM 29 O LIG 1 5.331 -0.271 2.485 0.00 0.00 -0.155 OA ATOM 30 C LIG 1 3.756 1.652 1.683 0.00 0.00 +0.218 C ENDBRANCH 25 27 ENDBRANCH 21 25 ENDBRANCH 17 19 ENDBRANCH 2 17 TORSDOF 7