REMARK Name = BDB041552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.822 1.238 -0.257 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.054 0.313 0.295 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.152 -0.774 0.801 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.400 0.889 0.172 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.611 0.346 0.558 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.775 1.092 0.316 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.673 2.364 -0.299 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.430 2.905 -0.684 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.296 2.137 -0.436 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.141 2.429 -0.735 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.181 2.120 -1.123 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -2.853 2.187 -0.951 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.217 1.127 -0.400 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -2.913 -0.011 -0.004 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.308 -0.109 -0.167 0.00 0.00 -0.030 A ATOM 16 C LIG 1 -4.928 1.016 -0.731 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 -5.140 -1.428 0.308 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -4.561 -2.797 -0.177 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -5.499 -2.824 -1.289 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.334 -1.858 -0.604 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.416 -1.283 1.815 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -6.308 -2.310 2.422 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -7.609 -2.109 2.807 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -8.381 -0.899 2.711 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -8.043 -3.294 3.315 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.074 -4.174 3.256 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -5.981 -3.554 2.703 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 N LIG 1 -4.778 3.249 -1.685 0.00 0.00 -0.329 N ATOM 29 H LIG 1 -3.996 3.887 -1.840 0.00 0.00 +0.147 HD BRANCH 28 31 ATOM 30 C LIG 1 -6.969 3.369 -2.742 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -5.505 3.009 -2.930 0.00 0.00 +0.099 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 2.324 4.255 -1.340 0.00 0.00 +0.418 C ATOM 33 F LIG 1 1.564 5.120 -0.614 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.524 4.870 -1.522 0.00 0.00 -0.166 F ATOM 35 F LIG 1 1.744 4.191 -2.570 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.130 0.537 0.712 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 5.440 -0.737 0.051 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 6.570 -1.436 0.687 0.00 0.00 +0.089 C ATOM 39 C LIG 1 7.941 -0.794 0.406 0.00 0.00 +0.013 C ATOM 40 C LIG 1 8.168 -0.667 -1.110 0.00 0.00 +0.007 C ATOM 41 C LIG 1 6.990 0.040 -1.776 0.00 0.00 +0.016 C ATOM 42 C LIG 1 5.660 -0.617 -1.399 0.00 0.00 +0.085 C BRANCH 39 43 ATOM 43 C LIG 1 9.102 -1.502 1.129 0.00 0.00 +0.073 C BRANCH 43 44 ATOM 44 S LIG 1 9.443 -3.223 0.625 0.00 0.00 -0.164 S ATOM 45 C LIG 1 8.653 -4.104 1.996 0.00 0.00 +0.084 C ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 11