REMARK Name = BDB024971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.850 -0.734 0.330 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.849 0.232 0.150 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.321 1.589 -0.164 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.355 1.831 -1.676 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.518 2.635 0.603 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.046 2.545 0.258 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.545 1.127 0.262 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.151 0.889 0.291 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.129 1.800 0.350 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -0.991 1.109 0.313 0.00 0.00 +0.204 A ATOM 11 N LIG 1 -0.726 -0.250 0.322 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.649 -0.403 0.248 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.485 -1.513 0.146 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.867 -1.274 0.106 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.424 0.013 0.190 0.00 0.00 +0.045 A ATOM 16 O LIG 1 7.025 -0.554 0.017 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.663 -1.365 0.440 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.668 -1.251 1.605 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -3.932 -2.099 1.392 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.622 -3.373 0.600 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.073 -3.068 -0.796 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.341 -1.727 -0.885 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.556 -2.436 2.735 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.490 -3.525 3.282 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.198 -1.385 3.295 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.178 -0.570 2.759 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.470 -2.822 1.208 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.436 -1.869 0.961 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.261 1.621 0.311 0.00 0.00 -0.274 N ATOM 30 C LIG 1 -2.349 2.930 0.993 0.00 0.00 +0.138 C BRANCH 29 31 ATOM 31 C LIG 1 -2.993 1.708 -0.918 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -4.395 1.766 -0.883 0.00 0.00 +0.061 A ATOM 33 C LIG 1 -5.127 1.825 -2.065 0.00 0.00 +0.125 A ATOM 34 F LIG 1 -6.464 1.870 -2.007 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -4.496 1.830 -3.302 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -3.106 1.776 -3.359 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -2.361 1.713 -2.176 0.00 0.00 +0.024 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6