REMARK Name = BDB040921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.326 -1.290 -0.527 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.922 -0.119 -0.021 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.215 0.981 0.426 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.165 2.016 0.546 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.388 1.592 0.211 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -1.943 3.436 0.915 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.259 0.967 0.626 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.746 -0.496 0.687 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.266 0.242 0.068 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.078 -1.374 -0.401 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.765 -2.152 -1.073 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.877 1.815 -0.482 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.771 2.842 -0.117 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.394 3.631 -1.085 0.00 0.00 +0.038 A ATOM 15 C LIG 1 2.132 3.398 -2.428 0.00 0.00 +0.123 A ATOM 16 F LIG 1 2.731 4.154 -3.358 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.262 2.390 -2.820 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.639 1.598 -1.853 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.433 -0.564 0.164 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.362 -1.877 0.642 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.523 -2.647 0.748 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.758 -2.104 0.395 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.838 -0.785 -0.049 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -5.682 -0.011 -0.154 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 2.200 -0.642 0.588 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.534 -1.276 -0.132 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.045 -0.169 1.560 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.645 0.406 2.567 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.498 -0.399 1.346 0.00 0.00 +0.038 A ATOM 30 C LIG 1 5.048 -0.483 0.061 0.00 0.00 +0.027 A ATOM 31 C LIG 1 6.421 -0.687 -0.086 0.00 0.00 +0.014 A ATOM 32 I LIG 1 7.244 -0.811 -1.992 0.00 0.00 -0.044 I ATOM 33 C LIG 1 7.248 -0.800 1.032 0.00 0.00 +0.014 A ATOM 34 C LIG 1 6.701 -0.700 2.312 0.00 0.00 +0.002 A ATOM 35 C LIG 1 5.330 -0.494 2.469 0.00 0.00 +0.013 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 37 ATOM 36 C LIG 1 -1.925 -3.614 -1.255 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -1.946 -2.122 -1.568 0.00 0.00 +0.112 C ENDBRANCH 1 37 TORSDOF 5