REMARK Name = BDB060164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.586 -1.190 0.484 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.886 -0.008 0.130 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -1.400 1.160 -0.414 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.545 2.234 -0.675 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.818 2.144 -0.379 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.349 0.988 0.199 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.487 -0.080 0.440 0.00 0.00 -0.002 A ATOM 8 C LIG 1 0.756 -1.399 1.081 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -0.492 -2.173 0.650 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.760 -1.599 -0.334 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -3.502 -5.339 -0.759 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -3.097 -4.026 -1.015 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -3.189 -3.032 -0.027 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -3.688 -3.384 1.236 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -4.093 -4.693 1.495 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.002 -5.669 0.500 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -3.790 -7.534 -1.625 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -3.354 -6.194 -1.817 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -4.000 -0.668 -0.158 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -4.803 -0.560 -1.314 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -4.588 -1.073 -2.163 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -4.262 -0.064 0.874 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -6.177 0.364 -1.448 0.00 0.00 +0.078 S ATOM 24 O LIG 1 -7.100 -0.017 -0.407 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -6.560 0.226 -2.842 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.556 2.016 -1.253 0.00 0.00 +0.150 A ATOM 27 C LIG 1 -5.728 2.754 -0.080 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -5.200 4.051 -0.011 0.00 0.00 +0.047 A ATOM 29 C LIG 1 -4.495 4.594 -1.088 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -4.329 3.857 -2.257 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.863 2.573 -2.344 0.00 0.00 +0.032 A BRANCH 27 32 ATOM 32 O LIG 1 -6.458 2.230 0.944 0.00 0.00 -0.493 OA ATOM 33 C LIG 1 -5.908 2.437 2.243 0.00 0.00 +0.277 C ENDBRANCH 27 32 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 34 ATOM 34 N LIG 1 2.771 0.966 0.452 0.00 0.00 -0.192 N BRANCH 34 35 ATOM 35 S LIG 1 3.676 0.204 -0.798 0.00 0.00 +0.076 S ATOM 36 O LIG 1 3.211 0.684 -2.085 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 3.654 -1.220 -0.533 0.00 0.00 -0.150 OA BRANCH 35 38 ATOM 38 C LIG 1 5.358 0.834 -0.574 0.00 0.00 +0.115 A ATOM 39 C LIG 1 5.649 2.171 -0.956 0.00 0.00 -0.023 A ATOM 40 C LIG 1 4.633 3.122 -1.535 0.00 0.00 +0.046 C ATOM 41 C LIG 1 6.963 2.656 -0.821 0.00 0.00 +0.008 A ATOM 42 C LIG 1 7.982 1.861 -0.299 0.00 0.00 -0.050 A ATOM 43 C LIG 1 9.383 2.387 -0.195 0.00 0.00 +0.044 C ATOM 44 C LIG 1 7.690 0.545 0.061 0.00 0.00 +0.008 A ATOM 45 C LIG 1 6.393 0.009 -0.065 0.00 0.00 -0.023 A ATOM 46 C LIG 1 6.221 -1.427 0.352 0.00 0.00 +0.046 C ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 47 ATOM 47 C LIG 1 3.160 0.622 1.847 0.00 0.00 +0.251 C BRANCH 47 48 ATOM 48 C LIG 1 4.355 1.383 2.359 0.00 0.00 +0.324 C ATOM 49 O LIG 1 5.224 0.931 3.089 0.00 0.00 -0.249 OA BRANCH 48 50 ATOM 50 O LIG 1 4.384 2.680 1.994 0.00 0.00 -0.479 OA ATOM 51 H LIG 1 5.223 3.020 2.372 0.00 0.00 +0.295 HD ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 6 34 TORSDOF 13