REMARK Name = BDB016627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.111 1.129 0.259 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 -1.406 -0.320 0.043 0.00 0.00 +0.135 C ATOM 3 C LIG 1 -2.396 -0.860 1.050 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.502 -1.389 0.379 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.568 -1.962 1.038 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.506 -1.995 2.432 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.406 -1.463 3.127 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.806 -2.696 3.318 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.357 -1.232 -0.992 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.027 -1.516 -1.692 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.338 -0.885 2.434 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.162 -0.595 -1.309 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.798 -0.298 -2.437 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.015 -0.998 0.078 0.00 0.00 +0.082 C ATOM 15 C LIG 1 0.827 0.019 -0.709 0.00 0.00 +0.141 C ATOM 16 N LIG 1 2.254 -0.074 -0.499 0.00 0.00 -0.227 N ATOM 17 C LIG 1 3.021 0.917 0.056 0.00 0.00 +0.221 A ATOM 18 C LIG 1 4.305 0.460 -0.067 0.00 0.00 +0.063 A ATOM 19 C LIG 1 4.234 -0.835 -0.703 0.00 0.00 +0.097 A ATOM 20 C LIG 1 5.397 -1.573 -0.968 0.00 0.00 +0.045 A ATOM 21 C LIG 1 6.578 -0.922 -0.544 0.00 0.00 +0.061 A ATOM 22 C LIG 1 6.606 0.378 0.070 0.00 0.00 +0.016 A ATOM 23 C LIG 1 5.449 1.135 0.344 0.00 0.00 +0.016 A ATOM 24 O LIG 1 2.508 2.052 0.531 0.00 0.00 -0.474 OA ATOM 25 C LIG 1 1.124 1.971 0.886 0.00 0.00 +0.251 C ATOM 26 N LIG 1 2.949 -1.134 -0.957 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 0.259 1.380 -0.248 0.00 0.00 +0.121 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 0.019 -2.453 -0.363 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.082 -3.461 0.610 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.188 -3.110 1.902 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.075 -4.813 0.264 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.212 -6.029 1.476 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 0.038 -5.188 -1.072 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.145 -4.204 -2.054 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.135 -2.850 -1.704 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 21 36 ATOM 36 C LIG 1 7.853 -1.634 -0.784 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.128 -2.177 -1.838 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.652 -1.647 0.304 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.232 -1.316 1.120 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 21 36 BRANCH 1 40 ATOM 40 C LIG 1 -2.131 2.060 -0.245 0.00 0.00 +0.086 C BRANCH 40 41 ATOM 41 C LIG 1 -1.941 3.482 0.304 0.00 0.00 +0.018 C BRANCH 41 43 ATOM 42 C LIG 1 -4.405 4.105 0.556 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -3.058 4.481 -0.063 0.00 0.00 -0.016 C ATOM 44 C LIG 1 -3.198 4.671 -1.573 0.00 0.00 +0.007 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 6