REMARK Name = BDB063136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.311 -0.591 -2.608 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.723 0.297 -2.846 0.00 0.00 +0.126 A ATOM 3 N LIG 1 1.989 0.114 -2.394 0.00 0.00 -0.239 NA ATOM 4 C LIG 1 2.272 -1.016 -1.713 0.00 0.00 +0.125 A ATOM 5 C LIG 1 1.284 -1.974 -1.468 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -0.019 -1.765 -1.922 0.00 0.00 +0.018 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -6.359 -0.173 0.040 0.00 0.00 +0.403 C ATOM 8 N LIG 1 -5.186 -0.244 -0.683 0.00 0.00 -0.264 N ATOM 9 C LIG 1 -3.901 0.242 -0.178 0.00 0.00 +0.130 C ATOM 10 C LIG 1 -2.704 -0.450 -0.845 0.00 0.00 +0.127 C ATOM 11 N LIG 1 -2.760 -0.409 -2.314 0.00 0.00 -0.294 N ATOM 12 C LIG 1 -1.651 -0.295 -3.147 0.00 0.00 +0.248 C ATOM 13 O LIG 1 -1.731 0.040 -4.326 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -4.085 -0.223 -2.916 0.00 0.00 +0.127 C ATOM 15 C LIG 1 -5.215 -0.779 -2.044 0.00 0.00 +0.130 C ATOM 16 O LIG 1 -7.431 -0.595 -0.371 0.00 0.00 -0.226 OA BRANCH 7 17 ATOM 17 O LIG 1 -6.175 0.422 1.247 0.00 0.00 -0.445 OA BRANCH 17 19 ATOM 18 C LIG 1 -8.353 1.529 1.572 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.282 0.608 2.166 0.00 0.00 +0.107 C ATOM 20 C LIG 1 -6.659 1.304 3.386 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -7.865 -0.736 2.616 0.00 0.00 +0.055 C ENDBRANCH 17 19 ENDBRANCH 7 17 ENDBRANCH 1 12 BRANCH 4 22 ATOM 22 N LIG 1 3.565 -1.277 -1.233 0.00 0.00 -0.268 N ATOM 23 H LIG 1 3.576 -1.505 -0.249 0.00 0.00 +0.156 HD BRANCH 22 24 ATOM 24 C LIG 1 4.717 -0.539 -1.494 0.00 0.00 +0.221 A ATOM 25 N LIG 1 5.589 -0.462 -0.471 0.00 0.00 -0.211 NA ATOM 26 C LIG 1 6.748 0.223 -0.661 0.00 0.00 +0.111 A ATOM 27 C LIG 1 7.044 0.806 -1.878 0.00 0.00 +0.167 A ATOM 28 F LIG 1 8.184 1.469 -2.115 0.00 0.00 -0.202 F ATOM 29 C LIG 1 6.111 0.654 -2.870 0.00 0.00 +0.155 A ATOM 30 N LIG 1 4.955 -0.015 -2.705 0.00 0.00 -0.220 NA BRANCH 26 31 ATOM 31 C LIG 1 7.641 0.281 0.516 0.00 0.00 +0.005 A ATOM 32 C LIG 1 7.690 -0.798 1.424 0.00 0.00 +0.039 A ATOM 33 C LIG 1 8.529 -0.770 2.558 0.00 0.00 +0.079 A ATOM 34 C LIG 1 9.320 0.358 2.778 0.00 0.00 +0.039 A ATOM 35 S LIG 1 10.238 0.129 4.218 0.00 0.00 -0.075 S ATOM 36 C LIG 1 9.522 -1.413 4.417 0.00 0.00 +0.157 A ATOM 37 C LIG 1 9.297 1.454 1.906 0.00 0.00 +0.018 A ATOM 38 N LIG 1 8.652 -1.777 3.503 0.00 0.00 -0.247 NA ATOM 39 C LIG 1 8.452 1.395 0.788 0.00 0.00 +0.011 A ENDBRANCH 26 31 ENDBRANCH 22 24 ENDBRANCH 4 22 TORSDOF 6