REMARK Name = BDB020894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.630 0.454 1.525 0.00 0.00 +0.112 C ATOM 2 C LIG 1 1.389 -0.847 1.846 0.00 0.00 +0.089 C ATOM 3 C LIG 1 0.340 -1.923 2.171 0.00 0.00 +0.042 C ATOM 4 C LIG 1 -0.675 -2.100 1.045 0.00 0.00 +0.109 C ATOM 5 N LIG 1 -1.301 -0.832 0.640 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -2.571 -0.936 0.067 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -3.117 -2.048 -0.018 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -0.348 0.240 0.369 0.00 0.00 +0.122 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 2.293 -1.243 0.762 0.00 0.00 -0.296 N ATOM 10 H LIG 1 2.789 -0.453 0.354 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 3.154 -2.307 0.893 0.00 0.00 +0.302 C ATOM 12 N LIG 1 3.998 -2.487 -0.192 0.00 0.00 -0.286 N ATOM 13 C LIG 1 5.008 -3.543 -0.121 0.00 0.00 +0.110 C ATOM 14 C LIG 1 6.268 -3.186 -0.913 0.00 0.00 +0.026 C ATOM 15 C LIG 1 5.953 -2.857 -2.363 0.00 0.00 -0.026 C ATOM 16 C LIG 1 6.724 -3.566 -3.459 0.00 0.00 +0.007 C ATOM 17 C LIG 1 7.021 -2.129 -3.157 0.00 0.00 +0.007 C ATOM 18 C LIG 1 4.498 -2.516 -2.634 0.00 0.00 +0.026 C ATOM 19 C LIG 1 3.889 -1.752 -1.459 0.00 0.00 +0.110 C ATOM 20 O LIG 1 3.169 -3.031 1.883 0.00 0.00 -0.253 OA ENDBRANCH 2 9 BRANCH 1 22 ATOM 21 O LIG 1 2.672 1.478 0.728 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 1.541 1.620 1.183 0.00 0.00 +0.220 C ATOM 23 N LIG 1 0.956 2.852 1.356 0.00 0.00 -0.310 N ATOM 24 H LIG 1 0.022 2.934 1.736 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 1.665 4.068 1.026 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 0.794 5.230 1.372 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -0.451 5.729 0.302 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -0.935 6.988 1.354 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -0.169 7.031 2.497 0.00 0.00 +0.008 A ATOM 30 C LIG 1 0.830 6.015 2.509 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 1 22 BRANCH 6 31 ATOM 31 C LIG 1 -3.383 0.298 -0.432 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -3.399 0.434 -1.910 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -4.074 1.155 -2.163 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -2.124 0.655 -2.586 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -2.319 1.578 -3.799 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -0.983 1.909 -4.478 0.00 0.00 +0.002 C ATOM 37 C LIG 1 0.085 0.831 -4.283 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -0.533 -0.556 -4.212 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -1.528 -0.688 -3.052 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -3.333 1.656 0.287 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 -3.360 1.626 1.821 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 -4.649 1.060 2.433 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 -4.466 -0.355 2.990 0.00 0.00 +0.081 C BRANCH 43 44 ATOM 44 N LIG 1 -5.709 -0.813 3.617 0.00 0.00 -0.308 NA ATOM 45 H LIG 1 -6.474 -0.726 2.947 0.00 0.00 +0.122 HD BRANCH 44 46 ATOM 46 C LIG 1 -5.613 -2.241 4.027 0.00 0.00 +0.195 C BRANCH 46 47 ATOM 47 C LIG 1 -4.547 -2.669 5.058 0.00 0.00 +0.402 C ATOM 48 F LIG 1 -4.655 -1.974 6.212 0.00 0.00 -0.169 F ATOM 49 F LIG 1 -4.691 -3.981 5.362 0.00 0.00 -0.169 F ATOM 50 F LIG 1 -3.291 -2.503 4.589 0.00 0.00 -0.169 F ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 6 31 TORSDOF 14