REMARK Name = BDB060157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.169 -0.392 -0.079 0.00 0.00 -0.314 N ATOM 2 C LIG 1 1.163 -0.327 0.895 0.00 0.00 +0.036 A ATOM 3 C LIG 1 1.326 -0.273 2.271 0.00 0.00 +0.023 A ATOM 4 C LIG 1 0.199 -0.281 3.090 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.080 -0.363 2.530 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.269 -0.416 1.140 0.00 0.00 +0.057 A ATOM 7 C LIG 1 -0.132 -0.402 0.335 0.00 0.00 -0.002 A ATOM 8 C LIG 1 0.012 -0.517 -1.151 0.00 0.00 +0.058 C ATOM 9 C LIG 1 1.473 -0.087 -1.341 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 3.562 0.075 0.157 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 3.567 3.901 0.292 0.00 0.00 +0.120 A ATOM 12 C LIG 1 3.426 2.552 0.635 0.00 0.00 +0.051 A ATOM 13 C LIG 1 3.768 1.524 -0.263 0.00 0.00 -0.015 A ATOM 14 C LIG 1 4.242 1.886 -1.533 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.387 3.230 -1.879 0.00 0.00 +0.004 A ATOM 16 C LIG 1 4.054 4.236 -0.970 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 3.253 6.163 0.948 0.00 0.00 +0.277 C ATOM 18 O LIG 1 3.200 4.779 1.274 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 4.551 -0.942 -0.480 0.00 0.00 +0.257 C ATOM 20 N LIG 1 3.981 -2.218 -0.696 0.00 0.00 -0.183 N ATOM 21 H LIG 1 2.975 -2.265 -0.510 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 5.723 -0.706 -0.744 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 4.481 -3.200 -1.930 0.00 0.00 +0.081 S ATOM 24 O LIG 1 3.726 -4.430 -1.829 0.00 0.00 -0.149 OA ATOM 25 O LIG 1 4.460 -2.419 -3.150 0.00 0.00 -0.149 OA BRANCH 23 26 ATOM 26 C LIG 1 6.177 -3.657 -1.685 0.00 0.00 +0.146 A ATOM 27 S LIG 1 6.554 -4.389 -0.184 0.00 0.00 -0.077 S ATOM 28 C LIG 1 8.206 -4.545 -0.604 0.00 0.00 +0.047 A ATOM 29 C LIG 1 8.470 -4.049 -1.861 0.00 0.00 +0.010 A ATOM 30 C LIG 1 7.297 -3.536 -2.486 0.00 0.00 +0.036 A ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 31 ATOM 31 N LIG 1 -2.625 -0.635 0.697 0.00 0.00 -0.192 N BRANCH 31 32 ATOM 32 S LIG 1 -3.208 0.239 -0.641 0.00 0.00 +0.076 S ATOM 33 O LIG 1 -2.625 1.564 -0.659 0.00 0.00 -0.150 OA ATOM 34 O LIG 1 -3.077 -0.626 -1.795 0.00 0.00 -0.150 OA BRANCH 32 35 ATOM 35 C LIG 1 -4.962 0.451 -0.235 0.00 0.00 +0.115 A ATOM 36 C LIG 1 -5.312 1.242 0.892 0.00 0.00 -0.023 A ATOM 37 C LIG 1 -4.316 1.998 1.734 0.00 0.00 +0.046 C ATOM 38 C LIG 1 -6.669 1.381 1.237 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -7.676 0.757 0.501 0.00 0.00 -0.050 A ATOM 40 C LIG 1 -9.118 0.945 0.870 0.00 0.00 +0.044 C ATOM 41 C LIG 1 -7.324 0.018 -0.629 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -5.980 -0.143 -1.022 0.00 0.00 -0.023 A ATOM 43 C LIG 1 -5.740 -0.934 -2.279 0.00 0.00 +0.046 C ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 44 ATOM 44 C LIG 1 -3.161 -2.011 0.866 0.00 0.00 +0.251 C BRANCH 44 45 ATOM 45 C LIG 1 -2.689 -3.031 -0.140 0.00 0.00 +0.324 C ATOM 46 O LIG 1 -1.536 -3.332 -0.400 0.00 0.00 -0.249 OA BRANCH 45 47 ATOM 47 O LIG 1 -3.705 -3.682 -0.746 0.00 0.00 -0.479 OA ATOM 48 H LIG 1 -3.250 -4.262 -1.393 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 31 44 ENDBRANCH 6 31 TORSDOF 12