REMARK Name = BDB036697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.858 -2.625 2.485 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.535 -3.556 2.243 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -3.235 -2.101 0.425 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -3.449 -0.736 0.080 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -2.463 0.221 0.369 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -1.313 -0.235 1.009 0.00 0.00 +0.171 A ATOM 7 C LIG 1 -1.080 -1.549 1.367 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.200 -1.511 1.981 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.698 -0.271 1.990 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 -0.250 0.527 1.374 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 -2.056 -2.518 1.067 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 -4.137 -4.322 0.426 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -4.262 -2.950 0.068 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 -4.693 -0.393 -0.515 0.00 0.00 -0.297 N ATOM 15 H LIG 1 -5.121 -1.218 -0.942 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.318 0.801 -0.619 0.00 0.00 +0.119 A ATOM 17 N LIG 1 -5.116 1.857 0.233 0.00 0.00 -0.264 N ATOM 18 H LIG 1 -4.513 1.890 1.045 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 -5.841 2.949 -0.067 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 -6.588 2.541 -1.096 0.00 0.00 +0.068 A ATOM 21 C LIG 1 -6.320 1.211 -1.470 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 -7.622 3.450 -1.812 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -8.300 4.555 -1.042 0.00 0.00 +0.010 C ATOM 24 C LIG 1 -9.078 3.333 -1.439 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 2.434 -2.606 3.054 0.00 0.00 +0.081 S ATOM 26 O LIG 1 2.826 -3.998 3.168 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 2.448 -1.743 4.216 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 3.382 -1.911 1.728 0.00 0.00 +0.191 A ATOM 29 C LIG 1 3.210 -2.413 0.429 0.00 0.00 +0.151 A ATOM 30 C LIG 1 3.865 -1.814 -0.651 0.00 0.00 +0.061 A ATOM 31 C LIG 1 4.731 -0.743 -0.425 0.00 0.00 +0.044 A ATOM 32 C LIG 1 4.977 -0.296 0.874 0.00 0.00 +0.061 A ATOM 33 C LIG 1 4.285 -0.865 1.949 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 5.428 -0.140 -1.581 0.00 0.00 +0.247 C ATOM 35 N LIG 1 5.347 1.228 -1.756 0.00 0.00 -0.292 N ATOM 36 C LIG 1 4.383 2.140 -1.133 0.00 0.00 +0.183 C ATOM 37 C LIG 1 4.393 3.380 -2.022 0.00 0.00 +0.266 C ATOM 38 F LIG 1 3.408 3.311 -2.948 0.00 0.00 -0.204 F ATOM 39 F LIG 1 4.219 4.515 -1.318 0.00 0.00 -0.204 F ATOM 40 C LIG 1 5.750 3.346 -2.697 0.00 0.00 +0.096 C ATOM 41 C LIG 1 5.957 1.857 -2.916 0.00 0.00 +0.114 C ATOM 42 O LIG 1 6.035 -0.882 -2.347 0.00 0.00 -0.270 OA ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 2.350 -3.453 0.182 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 3.071 -4.634 -0.185 0.00 0.00 +0.277 C ENDBRANCH 29 43 BRANCH 33 45 ATOM 45 O LIG 1 4.611 -0.456 3.211 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 4.104 0.850 3.491 0.00 0.00 +0.277 C ENDBRANCH 33 45 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10