REMARK Name = BDB041011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.039 1.318 -1.595 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.794 0.730 -0.574 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.731 -0.602 -0.200 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.558 -0.695 0.951 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.025 0.508 1.304 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.931 -1.874 1.774 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.955 -1.593 -1.004 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.137 -0.903 -1.851 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.796 1.291 0.218 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.276 0.472 -2.419 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.220 0.881 -3.475 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.443 -2.708 -0.102 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.296 -2.464 1.073 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.777 -3.520 1.850 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.531 -4.827 1.455 0.00 0.00 +0.123 A ATOM 16 F LIG 1 0.992 -5.840 2.201 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -0.184 -5.100 0.297 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -0.666 -4.045 -0.481 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -3.701 2.359 -0.044 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.014 2.738 -1.357 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -4.934 3.764 -1.588 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -5.557 4.401 -0.516 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.277 4.004 0.791 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.360 2.978 1.028 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.399 -0.644 -1.144 0.00 0.00 -0.299 N ATOM 26 H LIG 1 1.431 0.141 -0.502 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.521 -1.415 -1.336 0.00 0.00 +0.247 C ATOM 28 O LIG 1 2.544 -2.368 -2.108 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.737 -1.062 -0.550 0.00 0.00 +0.072 A ATOM 30 C LIG 1 3.766 -0.022 0.384 0.00 0.00 +0.138 A ATOM 31 F LIG 1 2.667 0.717 0.618 0.00 0.00 -0.204 F ATOM 32 C LIG 1 4.930 0.280 1.104 0.00 0.00 -0.015 A ATOM 33 C LIG 1 4.923 1.385 2.117 0.00 0.00 +0.047 C ATOM 34 C LIG 1 6.077 -0.495 0.894 0.00 0.00 +0.006 A ATOM 35 C LIG 1 6.062 -1.537 -0.033 0.00 0.00 +0.001 A ATOM 36 C LIG 1 4.900 -1.819 -0.752 0.00 0.00 +0.016 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 38 ATOM 37 C LIG 1 0.545 3.207 -1.334 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -0.843 2.759 -1.785 0.00 0.00 +0.112 C ENDBRANCH 1 38 TORSDOF 5