REMARK Name = BDB061816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.501 -0.742 -0.455 0.00 0.00 -0.284 N ATOM 2 H LIG 1 0.399 -0.001 0.222 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 9 ATOM 3 C LIG 1 -5.325 -0.320 -0.491 0.00 0.00 +0.161 C ATOM 4 N LIG 1 -4.115 -0.394 0.383 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -3.044 -1.022 -0.329 0.00 0.00 +0.149 A ATOM 6 C LIG 1 -3.320 -2.087 -1.191 0.00 0.00 +0.095 A ATOM 7 C LIG 1 -2.216 -2.682 -1.768 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -0.947 -2.282 -1.564 0.00 0.00 -0.221 NA ATOM 9 C LIG 1 -0.764 -1.251 -0.737 0.00 0.00 +0.221 A ATOM 10 N LIG 1 -4.652 -2.526 -1.420 0.00 0.00 -0.269 N ATOM 11 C LIG 1 -4.906 -3.804 -2.062 0.00 0.00 +0.138 C ATOM 12 N LIG 1 -1.773 -0.616 -0.120 0.00 0.00 -0.197 NA ATOM 13 C LIG 1 -5.718 -1.757 -0.958 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -6.881 -2.158 -1.001 0.00 0.00 -0.273 OA BRANCH 4 15 ATOM 15 C LIG 1 -3.675 0.683 1.284 0.00 0.00 +0.076 C ATOM 16 C LIG 1 -3.701 2.097 0.690 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -4.295 2.994 1.778 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -4.226 2.179 3.063 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -4.453 0.747 2.602 0.00 0.00 +0.022 C ENDBRANCH 4 15 BRANCH 3 21 ATOM 20 C LIG 1 -7.585 0.810 -0.898 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -6.552 0.366 0.138 0.00 0.00 +0.028 C ENDBRANCH 3 21 ENDBRANCH 1 9 BRANCH 1 22 ATOM 22 C LIG 1 1.804 -1.144 -0.772 0.00 0.00 +0.034 A ATOM 23 C LIG 1 2.877 -0.333 -0.351 0.00 0.00 +0.034 A ATOM 24 C LIG 1 4.213 -0.650 -0.652 0.00 0.00 +0.019 A ATOM 25 C LIG 1 4.474 -1.812 -1.386 0.00 0.00 +0.011 A ATOM 26 C LIG 1 3.428 -2.619 -1.826 0.00 0.00 +0.002 A ATOM 27 C LIG 1 2.106 -2.280 -1.527 0.00 0.00 +0.023 A BRANCH 24 28 ATOM 28 C LIG 1 5.334 0.189 -0.218 0.00 0.00 +0.139 A ATOM 29 N LIG 1 5.227 1.527 0.085 0.00 0.00 -0.338 N ATOM 30 H LIG 1 4.382 2.075 0.028 0.00 0.00 +0.167 HD ATOM 31 C LIG 1 6.462 2.007 0.439 0.00 0.00 +0.067 A ATOM 32 C LIG 1 7.307 0.907 0.327 0.00 0.00 +0.102 A ATOM 33 C LIG 1 8.675 1.063 0.625 0.00 0.00 +0.064 A ATOM 34 C LIG 1 9.132 2.333 1.025 0.00 0.00 +0.015 A ATOM 35 C LIG 1 8.255 3.417 1.125 0.00 0.00 +0.003 A ATOM 36 C LIG 1 6.894 3.276 0.832 0.00 0.00 +0.028 A ATOM 37 N LIG 1 6.590 -0.201 -0.089 0.00 0.00 -0.227 NA BRANCH 33 38 ATOM 38 C LIG 1 9.637 -0.059 0.533 0.00 0.00 +0.244 C ATOM 39 O LIG 1 10.826 0.092 0.789 0.00 0.00 -0.270 OA ATOM 40 N LIG 1 9.148 -1.276 0.154 0.00 0.00 -0.325 N ATOM 41 H LIG 1 9.778 -2.062 0.096 0.00 0.00 +0.145 HD ATOM 42 H LIG 1 8.159 -1.406 -0.046 0.00 0.00 +0.145 HD ENDBRANCH 33 38 ENDBRANCH 24 28 ENDBRANCH 1 22 TORSDOF 6