REMARK Name = BDB005817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.013 -1.052 -0.164 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.311 -0.791 -0.469 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.020 -1.974 -0.331 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.076 -2.860 0.189 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.434 -4.162 0.532 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.758 -4.485 0.316 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.692 -3.648 -0.205 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.341 -2.382 -0.555 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.155 -2.276 0.282 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 5.662 1.906 -1.226 0.00 0.00 +0.403 C ATOM 11 N LIG 1 4.490 1.251 -0.893 0.00 0.00 -0.264 N ATOM 12 C LIG 1 3.392 1.271 -1.852 0.00 0.00 +0.133 C ATOM 13 C LIG 1 2.474 0.040 -1.727 0.00 0.00 +0.091 C ATOM 14 C LIG 1 3.176 -1.216 -2.262 0.00 0.00 +0.029 C ATOM 15 N LIG 1 1.994 -0.113 -0.310 0.00 0.00 -0.292 N ATOM 16 C LIG 1 3.128 -0.198 0.672 0.00 0.00 +0.091 C ATOM 17 C LIG 1 2.636 -0.170 2.127 0.00 0.00 +0.029 C ATOM 18 C LIG 1 4.104 0.997 0.494 0.00 0.00 +0.133 C ATOM 19 O LIG 1 5.907 2.339 -2.346 0.00 0.00 -0.226 OA BRANCH 10 21 ATOM 20 C LIG 1 7.743 2.677 -0.479 0.00 0.00 +0.282 C ATOM 21 O LIG 1 6.516 2.016 -0.172 0.00 0.00 -0.454 OA ENDBRANCH 10 21 ENDBRANCH 1 15 BRANCH 6 22 ATOM 22 C LIG 1 -2.248 -5.833 0.651 0.00 0.00 +0.201 A ATOM 23 N LIG 1 -3.532 -6.137 0.420 0.00 0.00 -0.270 N ATOM 24 H LIG 1 -4.234 -5.534 0.024 0.00 0.00 +0.174 HD ATOM 25 C LIG 1 -3.706 -7.406 0.810 0.00 0.00 +0.440 A ATOM 26 O LIG 1 -4.747 -8.040 0.754 0.00 0.00 -0.221 OA ATOM 27 O LIG 1 -2.507 -7.880 1.288 0.00 0.00 -0.295 OA ATOM 28 N LIG 1 -1.568 -6.804 1.164 0.00 0.00 -0.053 NA ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 C LIG 1 -3.391 -1.579 -1.155 0.00 0.00 +0.022 A ATOM 30 C LIG 1 -4.473 -1.105 -0.402 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -5.458 -0.334 -1.012 0.00 0.00 +0.060 A ATOM 32 CL LIG 1 -6.773 0.281 -0.098 0.00 0.00 -0.082 Cl ATOM 33 C LIG 1 -5.345 -0.068 -2.366 0.00 0.00 +0.130 A ATOM 34 N LIG 1 -4.328 -0.522 -3.138 0.00 0.00 -0.261 NA ATOM 35 C LIG 1 -3.391 -1.279 -2.518 0.00 0.00 +0.120 A ENDBRANCH 8 29 BRANCH 2 36 ATOM 36 C LIG 1 -0.854 0.519 -0.794 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -1.641 1.174 0.359 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -2.494 2.353 -0.157 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -1.796 3.696 0.026 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -1.494 3.997 1.506 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -2.577 4.879 2.130 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -1.308 2.717 2.341 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -0.702 1.597 1.505 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 6