REMARK Name = BDB013496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.988 -3.828 -0.098 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.209 -2.558 -0.308 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.432 -1.373 0.421 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.395 -0.259 0.155 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.383 -0.271 -0.844 0.00 0.00 -0.043 A ATOM 6 C LIG 1 1.563 -1.446 -1.575 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.777 -2.568 -1.310 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.499 -1.233 1.496 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -2.813 -0.648 1.091 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -3.889 -1.737 0.348 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -3.683 -1.705 -1.083 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -3.800 -2.987 1.080 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -5.499 -1.082 0.686 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -5.851 0.200 0.279 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -7.158 0.658 0.460 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -8.104 -0.153 1.088 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -7.747 -1.428 1.524 0.00 0.00 +0.002 A ATOM 18 O LIG 1 -4.980 1.059 -0.325 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 -3.993 1.519 0.612 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -3.731 2.985 0.268 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -6.448 -1.897 1.319 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -2.704 0.703 0.467 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 2.220 0.985 -1.074 0.00 0.00 +0.030 C BRANCH 23 24 ATOM 24 C LIG 1 2.547 1.214 -2.564 0.00 0.00 +0.128 C BRANCH 24 25 ATOM 25 C LIG 1 3.038 2.612 -2.858 0.00 0.00 +0.305 C ATOM 26 O LIG 1 3.163 3.510 -2.042 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 3.336 2.785 -4.167 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 3.167 2.000 -4.723 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 3.446 1.010 -0.129 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 4.557 0.005 -0.448 0.00 0.00 +0.059 C BRANCH 30 31 ATOM 31 C LIG 1 5.689 0.111 0.509 0.00 0.00 +0.083 A ATOM 32 N LIG 1 5.829 -0.777 1.544 0.00 0.00 -0.135 NA ATOM 33 N LIG 1 6.913 -0.444 2.232 0.00 0.00 -0.066 NA ATOM 34 N LIG 1 7.446 0.638 1.642 0.00 0.00 -0.254 N ATOM 35 C LIG 1 8.637 1.238 2.177 0.00 0.00 +0.174 C ATOM 36 C LIG 1 6.722 1.022 0.555 0.00 0.00 +0.133 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 5 23 TORSDOF 9