REMARK Name = BDB019971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.052 0.067 0.048 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.626 1.341 0.138 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.951 1.544 -0.265 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.695 0.468 -0.763 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.141 -0.820 -0.840 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.818 -1.012 -0.418 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.557 2.856 -0.154 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -3.745 3.288 0.509 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -3.936 4.612 0.325 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -2.891 5.003 -0.422 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -2.778 6.389 -0.811 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -2.034 3.991 -0.734 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -4.685 2.434 1.320 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -5.624 3.149 1.996 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -5.365 1.550 0.536 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -4.024 1.693 2.250 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.234 0.865 0.318 0.00 0.00 -0.302 N ATOM 18 H LIG 1 1.919 1.656 -0.228 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.356 -0.193 0.459 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.676 -1.306 0.858 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.712 0.734 0.546 0.00 0.00 +0.060 C ATOM 22 C LIG 1 4.320 2.125 0.980 0.00 0.00 +0.030 C ATOM 23 C LIG 1 4.028 1.746 2.441 0.00 0.00 +0.005 C ATOM 24 C LIG 1 4.087 0.273 2.002 0.00 0.00 +0.030 C BRANCH 21 28 ATOM 25 C LIG 1 5.315 -3.563 -1.787 0.00 0.00 +0.044 C ATOM 26 C LIG 1 5.218 -2.066 -1.786 0.00 0.00 -0.050 A ATOM 27 C LIG 1 4.589 -1.401 -0.722 0.00 0.00 +0.009 A ATOM 28 C LIG 1 4.440 0.001 -0.681 0.00 0.00 -0.024 A ATOM 29 C LIG 1 4.939 0.710 -1.792 0.00 0.00 +0.006 A ATOM 30 C LIG 1 5.557 0.065 -2.867 0.00 0.00 +0.001 A ATOM 31 C LIG 1 5.692 -1.319 -2.865 0.00 0.00 +0.003 A ENDBRANCH 21 28 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 32 ATOM 32 C LIG 1 -2.974 -1.982 -1.335 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 N LIG 1 -3.681 -2.623 -0.249 0.00 0.00 -0.313 N ATOM 34 C LIG 1 -3.271 -3.783 0.421 0.00 0.00 +0.204 A ATOM 35 N LIG 1 -2.236 -4.522 0.241 0.00 0.00 -0.268 NA ATOM 36 H LIG 1 -1.662 -4.145 -0.509 0.00 0.00 +0.190 HD ATOM 37 N LIG 1 -4.267 -3.994 1.379 0.00 0.00 -0.320 N ATOM 38 C LIG 1 -4.183 -5.025 2.384 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -5.207 -2.981 1.319 0.00 0.00 +0.106 A ATOM 40 C LIG 1 -4.860 -2.153 0.325 0.00 0.00 +0.107 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 7