REMARK Name = BDB020449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.859 -1.206 -1.292 0.00 0.00 +0.128 A ATOM 2 N LIG 1 1.797 -2.317 -2.124 0.00 0.00 -0.253 N ATOM 3 C LIG 1 2.911 -3.090 -2.621 0.00 0.00 +0.174 C ATOM 4 N LIG 1 0.536 -2.676 -2.481 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 -0.199 -1.768 -1.849 0.00 0.00 +0.093 A ATOM 6 C LIG 1 -1.674 -1.528 -1.779 0.00 0.00 +0.078 C ATOM 7 N LIG 1 -1.679 -0.330 -0.846 0.00 0.00 -0.270 N ATOM 8 C LIG 1 -0.314 0.121 -0.439 0.00 0.00 +0.150 C ATOM 9 C LIG 1 -2.733 0.326 -0.260 0.00 0.00 +0.304 C ATOM 10 N LIG 1 -3.979 -0.120 -0.588 0.00 0.00 -0.291 N ATOM 11 H LIG 1 -4.086 -0.426 -1.538 0.00 0.00 +0.151 HD ATOM 12 O LIG 1 -2.571 1.242 0.543 0.00 0.00 -0.253 OA ATOM 13 C LIG 1 -2.209 -1.181 -3.175 0.00 0.00 +0.038 C ATOM 14 C LIG 1 -2.388 -2.742 -1.175 0.00 0.00 +0.038 C ATOM 15 C LIG 1 0.546 -0.853 -1.116 0.00 0.00 +0.035 A ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 3.166 0.413 -0.010 0.00 0.00 +0.253 C ATOM 17 N LIG 1 3.056 -0.693 -0.828 0.00 0.00 -0.266 N ATOM 18 H LIG 1 3.922 -1.146 -1.100 0.00 0.00 +0.157 HD ATOM 19 O LIG 1 2.221 1.082 0.401 0.00 0.00 -0.270 OA BRANCH 16 23 ATOM 20 C LIG 1 7.072 1.752 1.303 0.00 0.00 +0.037 A ATOM 21 C LIG 1 6.986 0.647 0.450 0.00 0.00 +0.069 A ATOM 22 C LIG 1 5.746 0.168 -0.012 0.00 0.00 +0.134 A ATOM 23 C LIG 1 4.561 0.813 0.399 0.00 0.00 +0.079 A ATOM 24 C LIG 1 4.658 1.921 1.259 0.00 0.00 +0.018 A ATOM 25 C LIG 1 5.897 2.384 1.707 0.00 0.00 +0.024 A BRANCH 20 27 ATOM 26 C LIG 1 9.563 1.860 1.496 0.00 0.00 +0.241 C ATOM 27 N LIG 1 8.286 2.274 1.799 0.00 0.00 -0.282 N ATOM 28 H LIG 1 8.203 3.076 2.410 0.00 0.00 +0.155 HD ATOM 29 O LIG 1 9.896 1.002 0.687 0.00 0.00 -0.271 OA BRANCH 26 31 ATOM 30 C LIG 1 10.541 3.082 3.460 0.00 0.00 +0.013 C ATOM 31 C LIG 1 10.632 2.614 2.208 0.00 0.00 +0.060 C ENDBRANCH 26 31 ENDBRANCH 20 27 BRANCH 22 32 ATOM 32 O LIG 1 5.628 -0.915 -0.854 0.00 0.00 -0.494 OA ATOM 33 C LIG 1 6.827 -1.547 -1.298 0.00 0.00 +0.277 C ENDBRANCH 22 32 ENDBRANCH 16 23 ENDBRANCH 1 17 BRANCH 10 34 ATOM 34 C LIG 1 -5.177 0.506 -0.025 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 C LIG 1 -6.373 0.090 -0.874 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -7.023 1.038 -1.681 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -8.098 0.667 -2.491 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -8.534 -0.656 -2.509 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.896 -1.610 -1.719 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.821 -1.241 -0.909 0.00 0.00 +0.005 A ENDBRANCH 34 35 BRANCH 34 41 ATOM 41 C LIG 1 -5.348 0.169 1.493 0.00 0.00 +0.111 C BRANCH 41 42 ATOM 42 N LIG 1 -6.545 0.741 2.158 0.00 0.00 -0.306 NA ATOM 43 C LIG 1 -6.463 2.201 2.237 0.00 0.00 +0.104 C ATOM 44 C LIG 1 -6.682 0.179 3.503 0.00 0.00 +0.104 C ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 10 34 TORSDOF 9