REMARK Name = BDB023319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.817 -1.210 -1.248 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.268 -1.460 -2.062 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -1.157 -0.964 -0.034 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -1.699 -1.026 1.058 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.246 -0.634 -0.219 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.031 -0.537 0.904 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.291 -0.222 0.505 0.00 0.00 +0.140 A ATOM 8 C LIG 1 2.341 -0.105 -0.873 0.00 0.00 +0.056 A ATOM 9 C LIG 1 3.571 0.226 -1.452 0.00 0.00 +0.136 A ATOM 10 C LIG 1 4.695 0.419 -0.643 0.00 0.00 +0.062 A ATOM 11 C LIG 1 4.620 0.282 0.752 0.00 0.00 +0.036 A ATOM 12 F LIG 1 3.683 0.361 -2.781 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.387 -0.035 1.348 0.00 0.00 +0.070 A ATOM 14 C LIG 1 1.024 -0.368 -1.335 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 5.764 0.495 1.553 0.00 0.00 -0.330 N ATOM 16 C LIG 1 7.139 0.346 1.165 0.00 0.00 +0.106 C ATOM 17 C LIG 1 7.475 0.370 2.659 0.00 0.00 +0.038 C ATOM 18 C LIG 1 6.010 -0.024 2.870 0.00 0.00 +0.106 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -3.385 -1.726 -1.412 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -3.947 -2.223 -0.180 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -3.340 -2.577 -2.587 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -4.447 0.797 -0.981 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -4.249 -0.252 -1.883 0.00 0.00 +0.153 A ATOM 24 C LIG 1 -4.764 -0.163 -3.183 0.00 0.00 +0.070 A ATOM 25 C LIG 1 -5.444 0.985 -3.571 0.00 0.00 +0.125 A ATOM 26 F LIG 1 -5.929 1.073 -4.816 0.00 0.00 -0.205 F ATOM 27 C LIG 1 -5.620 2.047 -2.693 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -5.114 1.956 -1.397 0.00 0.00 +0.050 A BRANCH 22 29 ATOM 29 O LIG 1 -3.923 0.746 0.279 0.00 0.00 -0.490 OA BRANCH 29 31 ATOM 30 C LIG 1 -4.321 0.314 2.605 0.00 0.00 +0.048 C ATOM 31 C LIG 1 -4.953 0.681 1.276 0.00 0.00 +0.226 C ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 6