REMARK Name = BDB037879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.301 -0.977 -0.239 0.00 0.00 +0.074 A ATOM 2 N LIG 1 1.623 -1.931 -0.917 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.299 -2.064 -0.662 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.431 -1.305 0.258 0.00 0.00 +0.052 A ATOM 5 C LIG 1 0.287 -0.336 0.973 0.00 0.00 -0.017 A ATOM 6 C LIG 1 1.663 -0.183 0.714 0.00 0.00 +0.034 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.508 -0.707 -1.224 0.00 0.00 +0.158 A ATOM 8 C LIG 1 5.808 -1.910 -1.331 0.00 0.00 +0.166 A ATOM 9 F LIG 1 6.438 -3.020 -1.745 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.452 -1.995 -1.014 0.00 0.00 +0.055 A ATOM 11 C LIG 1 3.737 -0.870 -0.567 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.458 0.332 -0.470 0.00 0.00 +0.136 A ATOM 13 F LIG 1 3.852 1.462 -0.071 0.00 0.00 -0.205 F ATOM 14 C LIG 1 5.818 0.422 -0.790 0.00 0.00 +0.087 A BRANCH 7 16 ATOM 15 C LIG 1 8.557 0.471 -1.519 0.00 0.00 +0.277 C ATOM 16 O LIG 1 7.832 -0.752 -1.562 0.00 0.00 -0.492 OA ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 17 ATOM 17 N LIG 1 -1.802 -1.506 0.497 0.00 0.00 -0.327 N ATOM 18 C LIG 1 -2.651 -1.338 -0.711 0.00 0.00 +0.129 C ATOM 19 C LIG 1 -4.151 -1.449 -0.305 0.00 0.00 +0.064 C ATOM 20 C LIG 1 -4.412 -2.853 0.316 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -3.134 -3.595 0.722 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -2.077 -2.685 1.339 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 N LIG 1 -4.423 -0.425 0.751 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 -5.361 -0.573 1.124 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -3.750 -0.553 1.508 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 -5.126 -1.135 -1.480 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 C LIG 1 -4.911 -1.982 -2.738 0.00 0.00 +0.371 C ATOM 28 F LIG 1 -3.689 -1.751 -3.274 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -5.816 -1.590 -3.679 0.00 0.00 -0.206 F ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 -6.488 -1.307 -1.014 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -7.062 -0.953 -1.720 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 19 26 ENDBRANCH 4 17 BRANCH 5 32 ATOM 32 C LIG 1 -0.373 0.578 1.985 0.00 0.00 +0.092 C BRANCH 32 33 ATOM 33 C LIG 1 -0.687 1.925 1.430 0.00 0.00 +0.048 A ATOM 34 N LIG 1 0.082 3.054 1.603 0.00 0.00 -0.299 N ATOM 35 C LIG 1 -0.544 4.067 0.923 0.00 0.00 +0.178 A ATOM 36 C LIG 1 0.045 5.394 0.921 0.00 0.00 +0.159 A ATOM 37 N LIG 1 1.151 5.622 1.595 0.00 0.00 -0.236 NA ATOM 38 C LIG 1 1.742 4.566 2.266 0.00 0.00 +0.131 A ATOM 39 N LIG 1 -1.672 3.689 0.362 0.00 0.00 -0.233 NA ATOM 40 C LIG 1 1.254 3.314 2.290 0.00 0.00 +0.113 A ATOM 41 C LIG 1 -1.762 2.353 0.667 0.00 0.00 +0.135 A BRANCH 36 42 ATOM 42 N LIG 1 -0.531 6.444 0.255 0.00 0.00 -0.340 N ATOM 43 H LIG 1 -0.271 7.344 0.636 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -1.522 6.319 0.078 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10