REMARK Name = BDB007057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.384 0.657 1.449 0.00 0.00 +0.136 C ENDROOT BRANCH 1 11 ATOM 2 C LIG 1 2.527 -0.486 0.680 0.00 0.00 +0.148 A ATOM 3 C LIG 1 3.635 -0.670 -0.150 0.00 0.00 +0.113 A ATOM 4 C LIG 1 3.806 0.210 -1.231 0.00 0.00 +0.004 A ATOM 5 C LIG 1 4.919 0.021 -2.061 0.00 0.00 +0.011 A ATOM 6 C LIG 1 5.809 -1.014 -1.797 0.00 0.00 +0.020 A ATOM 7 C LIG 1 5.557 -1.827 -0.707 0.00 0.00 +0.111 A ATOM 8 C LIG 1 2.880 1.244 -1.442 0.00 0.00 +0.010 A ATOM 9 C LIG 1 1.781 1.397 -0.590 0.00 0.00 +0.010 A ATOM 10 N LIG 1 4.496 -1.677 0.117 0.00 0.00 -0.251 NA ATOM 11 C LIG 1 1.561 0.516 0.480 0.00 0.00 +0.021 A BRANCH 2 12 ATOM 12 O LIG 1 2.399 -1.341 1.756 0.00 0.00 -0.504 OA ATOM 13 H LIG 1 3.179 -1.935 1.683 0.00 0.00 +0.292 HD ENDBRANCH 2 12 ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -0.548 -0.544 1.646 0.00 0.00 -0.004 A ATOM 15 C LIG 1 -1.326 -0.677 2.812 0.00 0.00 +0.046 A ATOM 16 CL LIG 1 -1.279 0.488 4.092 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -2.186 -1.769 2.984 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -2.291 -2.748 1.997 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -1.542 -2.646 0.820 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -0.674 -1.550 0.661 0.00 0.00 +0.019 A BRANCH 19 21 ATOM 21 C LIG 1 -1.631 -3.704 -0.253 0.00 0.00 +0.417 C ATOM 22 F LIG 1 -0.616 -4.607 -0.180 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -1.580 -3.182 -1.511 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -2.784 -4.429 -0.200 0.00 0.00 -0.166 F ENDBRANCH 19 21 ENDBRANCH 1 14 BRANCH 1 25 ATOM 25 N LIG 1 -0.380 1.915 1.265 0.00 0.00 -0.332 N ATOM 26 H LIG 1 -0.570 2.312 2.184 0.00 0.00 +0.147 HD BRANCH 25 27 ATOM 27 C LIG 1 -1.489 2.059 0.430 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -2.438 3.053 0.695 0.00 0.00 +0.134 A ATOM 29 N LIG 1 -3.528 3.332 -0.064 0.00 0.00 -0.249 NA ATOM 30 C LIG 1 -3.705 2.602 -1.197 0.00 0.00 +0.144 A ATOM 31 C LIG 1 -2.788 1.623 -1.576 0.00 0.00 +0.034 A ATOM 32 C LIG 1 -1.677 1.370 -0.765 0.00 0.00 +0.026 A BRANCH 30 33 ATOM 33 C LIG 1 -4.904 2.874 -2.096 0.00 0.00 +0.434 C ATOM 34 F LIG 1 -5.841 3.703 -1.554 0.00 0.00 -0.164 F ATOM 35 F LIG 1 -5.574 1.731 -2.432 0.00 0.00 -0.164 F ATOM 36 F LIG 1 -4.544 3.444 -3.284 0.00 0.00 -0.164 F ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 7