REMARK Name = BDB036503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.863 0.959 0.681 0.00 0.00 +0.188 A ATOM 2 C LIG 1 0.488 1.257 0.873 0.00 0.00 +0.068 A ATOM 3 C LIG 1 -0.164 0.329 0.085 0.00 0.00 +0.171 A ATOM 4 C LIG 1 -1.547 0.235 -0.047 0.00 0.00 +0.076 A ATOM 5 C LIG 1 -2.320 1.156 0.673 0.00 0.00 +0.078 A ATOM 6 C LIG 1 -1.679 2.125 1.494 0.00 0.00 +0.142 A ATOM 7 O LIG 1 0.753 -0.458 -0.535 0.00 0.00 -0.353 OA ATOM 8 C LIG 1 -0.278 2.187 1.599 0.00 0.00 +0.062 A ATOM 9 N LIG 1 2.026 -0.061 -0.166 0.00 0.00 -0.061 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 2.906 1.663 1.261 0.00 0.00 -0.196 N ATOM 11 H LIG 1 2.734 2.467 1.856 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 S LIG 1 4.506 1.168 1.238 0.00 0.00 +0.077 S ATOM 13 O LIG 1 5.225 2.225 1.924 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 4.541 -0.192 1.727 0.00 0.00 -0.150 OA BRANCH 12 16 ATOM 15 C LIG 1 5.673 0.256 -1.109 0.00 0.00 +0.147 A ATOM 16 C LIG 1 4.963 1.272 -0.470 0.00 0.00 +0.150 A ATOM 17 C LIG 1 4.589 2.421 -1.187 0.00 0.00 +0.032 A ATOM 18 C LIG 1 4.920 2.545 -2.537 0.00 0.00 +0.002 A ATOM 19 C LIG 1 5.636 1.533 -3.172 0.00 0.00 +0.004 A ATOM 20 C LIG 1 6.022 0.398 -2.457 0.00 0.00 +0.047 A BRANCH 15 21 ATOM 21 O LIG 1 6.144 -0.833 -0.431 0.00 0.00 -0.490 OA BRANCH 21 23 ATOM 22 C LIG 1 5.853 -3.130 0.157 0.00 0.00 +0.048 C ATOM 23 C LIG 1 5.397 -2.011 -0.761 0.00 0.00 +0.226 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 6 24 ATOM 24 O LIG 1 -2.538 2.986 2.142 0.00 0.00 -0.493 OA ATOM 25 C LIG 1 -1.982 3.858 3.117 0.00 0.00 +0.277 C ENDBRANCH 6 24 BRANCH 5 26 ATOM 26 N LIG 1 -3.736 1.138 0.655 0.00 0.00 -0.295 N ATOM 27 H LIG 1 -4.109 2.034 0.963 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.665 0.248 0.256 0.00 0.00 +0.145 A ATOM 29 N LIG 1 -5.934 0.601 0.038 0.00 0.00 -0.158 NA ATOM 30 N LIG 1 -6.546 -0.537 -0.317 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -7.532 -0.496 -0.548 0.00 0.00 +0.189 HD ATOM 32 C LIG 1 -5.728 -1.632 -0.295 0.00 0.00 +0.040 A ATOM 33 C LIG 1 -4.496 -1.145 0.089 0.00 0.00 +0.068 A BRANCH 32 34 ATOM 34 C LIG 1 -6.216 -3.007 -0.626 0.00 0.00 +0.031 C ATOM 35 C LIG 1 -5.460 -3.582 -1.825 0.00 0.00 +0.014 C ATOM 36 C LIG 1 -6.098 -3.935 0.583 0.00 0.00 +0.014 C ENDBRANCH 32 34 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 9