REMARK Name = BDB004181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.507 -0.316 -0.642 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.335 0.957 -0.517 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 0.830 1.483 -1.871 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 1.752 0.535 -2.636 0.00 0.00 +0.104 C BRANCH 4 5 ATOM 5 N LIG 1 3.019 0.323 -1.966 0.00 0.00 -0.315 N ATOM 6 H LIG 1 3.115 -0.470 -1.345 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 4.059 1.220 -2.089 0.00 0.00 +0.213 C ATOM 8 O LIG 1 3.990 2.244 -2.760 0.00 0.00 -0.276 OA BRANCH 7 9 ATOM 9 C LIG 1 5.298 0.806 -1.322 0.00 0.00 +0.100 C BRANCH 9 10 ATOM 10 C LIG 1 6.411 1.839 -1.480 0.00 0.00 +0.044 C BRANCH 10 11 ATOM 11 C LIG 1 7.694 1.398 -0.816 0.00 0.00 -0.045 A ATOM 12 C LIG 1 8.676 0.717 -1.557 0.00 0.00 +0.030 A ATOM 13 C LIG 1 9.886 0.309 -0.968 0.00 0.00 +0.059 A ATOM 14 C LIG 1 10.086 0.590 0.379 0.00 0.00 +0.063 A ATOM 15 C LIG 1 11.349 0.190 1.015 0.00 0.00 +0.265 A ATOM 16 N LIG 1 12.334 -0.341 0.190 0.00 0.00 -0.248 N ATOM 17 C LIG 1 12.110 -0.735 -1.125 0.00 0.00 +0.333 A ATOM 18 O LIG 1 12.960 -1.363 -1.762 0.00 0.00 -0.246 OA ATOM 19 O LIG 1 11.476 0.340 2.229 0.00 0.00 -0.267 OA ATOM 20 C LIG 1 9.107 1.251 1.136 0.00 0.00 +0.015 A ATOM 21 N LIG 1 10.892 -0.378 -1.695 0.00 0.00 -0.296 N ATOM 22 C LIG 1 10.650 -0.742 -3.087 0.00 0.00 +0.154 C ATOM 23 C LIG 1 7.914 1.653 0.539 0.00 0.00 +0.004 A BRANCH 16 24 ATOM 24 C LIG 1 13.615 -0.742 0.804 0.00 0.00 +0.181 C ATOM 25 C LIG 1 13.396 -2.042 1.604 0.00 0.00 +0.242 C ATOM 26 O LIG 1 12.321 -2.641 1.660 0.00 0.00 -0.273 OA ATOM 27 N LIG 1 14.517 -2.642 2.126 0.00 0.00 -0.255 N ATOM 28 H LIG 1 14.275 -3.608 2.327 0.00 0.00 +0.158 HD ATOM 29 C LIG 1 15.106 -2.201 3.277 0.00 0.00 +0.219 C ATOM 30 O LIG 1 15.313 -3.003 4.188 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 15.431 -0.739 3.445 0.00 0.00 +0.096 C ATOM 32 C LIG 1 15.654 0.028 2.151 0.00 0.00 +0.012 C ATOM 33 C LIG 1 14.327 0.418 1.510 0.00 0.00 +0.035 C ENDBRANCH 16 24 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 -1.207 -0.724 0.659 0.00 0.00 +0.000 C BRANCH 34 35 ATOM 35 C LIG 1 -2.252 0.262 1.198 0.00 0.00 +0.002 C BRANCH 35 36 ATOM 36 C LIG 1 -3.314 0.729 0.194 0.00 0.00 +0.019 C BRANCH 36 37 ATOM 37 C LIG 1 -4.131 -0.393 -0.443 0.00 0.00 +0.104 C BRANCH 37 39 ATOM 38 C LIG 1 -6.233 -0.751 0.937 0.00 0.00 +0.215 C ATOM 39 N LIG 1 -4.977 -1.086 0.509 0.00 0.00 -0.315 N ATOM 40 H LIG 1 -4.615 -1.923 0.952 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 -6.775 -1.468 1.779 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 -6.859 0.520 0.402 0.00 0.00 +0.130 C BRANCH 42 50 ATOM 43 C LIG 1 -14.265 -0.133 2.961 0.00 0.00 +0.052 C ATOM 44 C LIG 1 -13.058 0.160 2.128 0.00 0.00 -0.008 A ATOM 45 C LIG 1 -12.235 -0.734 1.456 0.00 0.00 -0.029 A ATOM 46 C LIG 1 -12.423 -2.222 1.498 0.00 0.00 +0.045 C ATOM 47 C LIG 1 -11.185 -0.043 0.717 0.00 0.00 +0.035 A ATOM 48 C LIG 1 -10.249 -0.653 -0.241 0.00 0.00 +0.076 C ATOM 49 N LIG 1 -8.995 -0.368 -0.300 0.00 0.00 -0.271 NA ATOM 50 C LIG 1 -8.373 0.561 0.647 0.00 0.00 +0.183 C ATOM 51 C LIG 1 -8.909 1.942 0.427 0.00 0.00 +0.163 A ATOM 52 N LIG 1 -10.241 2.254 0.653 0.00 0.00 -0.275 N ATOM 53 C LIG 1 -10.293 3.633 0.481 0.00 0.00 +0.135 A ATOM 54 C LIG 1 -11.505 4.483 0.538 0.00 0.00 +0.088 C ATOM 55 N LIG 1 -9.094 4.084 0.167 0.00 0.00 -0.134 NA ATOM 56 N LIG 1 -8.232 3.029 0.126 0.00 0.00 -0.132 NA ATOM 57 C LIG 1 -11.211 1.310 1.011 0.00 0.00 +0.097 A ATOM 58 S LIG 1 -12.534 1.773 1.949 0.00 0.00 -0.075 S BRANCH 48 59 ATOM 59 C LIG 1 -10.785 -1.619 -1.244 0.00 0.00 +0.001 A ATOM 60 C LIG 1 -9.993 -2.713 -1.620 0.00 0.00 +0.011 A ATOM 61 C LIG 1 -10.460 -3.624 -2.571 0.00 0.00 +0.020 A ATOM 62 C LIG 1 -11.712 -3.433 -3.154 0.00 0.00 +0.041 A ATOM 63 CL LIG 1 -12.288 -4.552 -4.326 0.00 0.00 -0.084 Cl ATOM 64 C LIG 1 -12.499 -2.338 -2.799 0.00 0.00 +0.020 A ATOM 65 C LIG 1 -12.036 -1.425 -1.847 0.00 0.00 +0.011 A ENDBRANCH 48 59 ENDBRANCH 42 50 ENDBRANCH 38 42 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 16