REMARK Name = BDB016630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.631 -0.325 1.076 0.00 0.00 -0.276 NA ATOM 2 C LIG 1 -1.554 0.858 0.190 0.00 0.00 +0.135 C ATOM 3 C LIG 1 -2.491 0.882 -1.001 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.385 1.949 -0.867 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.357 2.233 -1.804 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.422 1.401 -2.921 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.533 0.324 -3.079 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.613 1.697 -4.128 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.142 2.641 0.309 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -3.655 3.445 0.640 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.556 0.057 -2.114 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.085 2.086 1.020 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.674 2.490 2.098 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.056 1.003 -0.195 0.00 0.00 +0.082 C ATOM 15 C LIG 1 0.651 0.219 0.926 0.00 0.00 +0.141 C ATOM 16 N LIG 1 1.962 -0.271 0.566 0.00 0.00 -0.227 N ATOM 17 C LIG 1 2.248 -1.581 0.277 0.00 0.00 +0.221 A ATOM 18 C LIG 1 3.599 -1.587 0.058 0.00 0.00 +0.063 A ATOM 19 C LIG 1 4.063 -0.230 0.223 0.00 0.00 +0.097 A ATOM 20 C LIG 1 5.418 0.095 0.055 0.00 0.00 +0.045 A ATOM 21 C LIG 1 6.232 -1.016 -0.277 0.00 0.00 +0.061 A ATOM 22 C LIG 1 5.719 -2.352 -0.427 0.00 0.00 +0.016 A ATOM 23 C LIG 1 4.362 -2.702 -0.264 0.00 0.00 +0.016 A ATOM 24 O LIG 1 1.333 -2.553 0.283 0.00 0.00 -0.474 OA ATOM 25 C LIG 1 -0.030 -2.114 0.224 0.00 0.00 +0.251 C ATOM 26 N LIG 1 3.023 0.559 0.543 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 -0.314 -0.949 1.191 0.00 0.00 +0.121 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 0.426 2.410 -0.506 0.00 0.00 -0.003 A ATOM 29 C LIG 1 0.338 2.886 -1.824 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.156 2.076 -2.775 0.00 0.00 -0.204 F ATOM 31 C LIG 1 0.751 4.175 -2.164 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 0.625 4.736 -3.787 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 1.265 5.020 -1.185 0.00 0.00 +0.023 A ATOM 34 C LIG 1 1.361 4.569 0.130 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.945 3.276 0.467 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 21 36 ATOM 36 C LIG 1 7.691 -0.834 -0.487 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.485 -1.711 -0.775 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.090 0.440 -0.328 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.055 0.409 -0.494 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 21 36 BRANCH 1 40 ATOM 40 C LIG 1 -2.830 -1.139 1.093 0.00 0.00 +0.090 C BRANCH 40 43 ATOM 41 C LIG 1 -3.097 -4.330 1.420 0.00 0.00 +0.008 C ATOM 42 C LIG 1 -3.075 -3.365 2.555 0.00 0.00 -0.009 C ATOM 43 C LIG 1 -2.951 -1.857 2.408 0.00 0.00 +0.006 C ATOM 44 C LIG 1 -4.275 -2.489 2.780 0.00 0.00 +0.008 C ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 5