REMARK Name = BDB010667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.279 1.816 -0.199 0.00 0.00 +0.102 A ATOM 2 C LIG 1 -0.925 1.748 0.105 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -0.104 2.800 -0.277 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.177 2.617 0.140 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.181 1.471 0.777 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.520 3.878 -0.959 0.00 0.00 -0.202 NA ATOM 7 C LIG 1 -1.826 3.848 -1.243 0.00 0.00 +0.220 A ATOM 8 N LIG 1 -0.063 0.864 0.719 0.00 0.00 -0.308 N ATOM 9 N LIG 1 -2.712 2.888 -0.900 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -3.404 1.708 2.565 0.00 0.00 +0.066 C ATOM 11 C LIG 1 -3.823 0.758 1.477 0.00 0.00 +0.048 A ATOM 12 C LIG 1 -3.293 0.843 0.178 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -3.797 -0.048 -0.784 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -4.743 -1.000 -0.426 0.00 0.00 +0.060 A ATOM 15 CL LIG 1 -5.337 -2.119 -1.583 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -5.176 -1.034 0.886 0.00 0.00 +0.131 A ATOM 17 N LIG 1 -4.736 -0.182 1.842 0.00 0.00 -0.258 NA ENDBRANCH 1 12 BRANCH 7 18 ATOM 18 C LIG 1 -2.368 4.990 -2.007 0.00 0.00 +0.287 A ATOM 19 O LIG 1 -1.476 5.957 -2.344 0.00 0.00 -0.385 OA ATOM 20 C LIG 1 -2.220 6.868 -3.025 0.00 0.00 +0.436 A ATOM 21 O LIG 1 -1.811 7.906 -3.512 0.00 0.00 -0.221 OA ATOM 22 N LIG 1 -3.497 6.382 -3.048 0.00 0.00 -0.208 N ATOM 23 H LIG 1 -4.290 6.835 -3.483 0.00 0.00 +0.195 HD ATOM 24 N LIG 1 -3.592 5.191 -2.402 0.00 0.00 -0.127 NA ENDBRANCH 7 18 BRANCH 5 25 ATOM 25 N LIG 1 2.240 0.881 1.399 0.00 0.00 -0.289 N ATOM 26 C LIG 1 3.562 1.071 0.720 0.00 0.00 +0.132 C ATOM 27 C LIG 1 4.718 1.318 1.732 0.00 0.00 +0.187 C ATOM 28 O LIG 1 4.722 0.462 2.883 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 3.426 0.275 3.464 0.00 0.00 +0.179 C ATOM 30 C LIG 1 2.316 1.137 2.851 0.00 0.00 +0.136 C BRANCH 26 31 ATOM 31 C LIG 1 3.805 -0.105 -0.221 0.00 0.00 -0.025 A ATOM 32 C LIG 1 3.452 0.019 -1.577 0.00 0.00 +0.005 A ATOM 33 C LIG 1 3.636 -1.040 -2.467 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.170 -2.244 -2.014 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.516 -2.389 -0.673 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.334 -1.329 0.218 0.00 0.00 +0.005 A ENDBRANCH 26 31 ENDBRANCH 5 25 BRANCH 8 37 ATOM 37 C LIG 1 -0.353 -0.483 1.181 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 0.243 -1.614 0.319 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -0.183 -1.506 -1.158 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -0.104 -2.855 -1.861 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.099 -3.858 -1.251 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -0.648 -5.289 -1.544 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -1.313 -3.632 0.257 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -0.097 -2.993 0.922 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 6