REMARK Name = BDB033167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.273 0.205 -0.711 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.925 -0.963 -1.537 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.485 -1.407 -1.299 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.475 -0.308 -1.769 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.163 -0.564 -3.129 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.421 -0.238 -2.510 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.897 -0.451 -1.183 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.139 1.100 -1.662 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.154 1.140 -0.520 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.245 0.850 -2.884 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.376 1.187 -2.144 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.085 2.296 -2.563 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.776 3.011 -3.659 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.700 2.582 -4.332 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.925 1.537 -4.004 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.799 0.537 -1.020 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.342 -0.725 -1.155 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.404 -1.516 0.003 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.928 -2.812 -0.027 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.425 -3.301 -1.225 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -6.940 -4.537 -1.270 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.403 -2.527 -2.381 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.865 -1.237 -2.349 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -4.867 -1.021 1.280 0.00 0.00 +0.250 C ATOM 25 N LIG 1 -5.730 -0.382 2.178 0.00 0.00 -0.295 N ATOM 26 O LIG 1 -3.676 -1.231 1.499 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.147 -0.060 1.890 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.316 1.418 1.530 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.088 -0.462 3.026 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -5.129 0.106 3.424 0.00 0.00 +0.105 C ATOM 31 C LIG 1 -4.974 -0.996 4.461 0.00 0.00 +0.024 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 32 ATOM 32 C LIG 1 3.512 0.838 -1.197 0.00 0.00 +0.116 C BRANCH 32 36 ATOM 33 C LIG 1 6.547 0.398 0.548 0.00 0.00 +0.100 C ATOM 34 C LIG 1 5.179 0.188 1.224 0.00 0.00 +0.182 C ATOM 35 O LIG 1 4.326 1.329 1.123 0.00 0.00 -0.373 OA ATOM 36 C LIG 1 4.187 1.838 -0.211 0.00 0.00 +0.132 C ATOM 37 C LIG 1 5.549 2.321 -0.741 0.00 0.00 +0.035 C ATOM 38 C LIG 1 6.722 1.857 0.117 0.00 0.00 +0.027 C BRANCH 33 42 ATOM 39 N LIG 1 9.772 -0.600 1.898 0.00 0.00 -0.300 N ATOM 40 H LIG 1 9.349 -1.020 2.713 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 8.867 -0.347 0.896 0.00 0.00 +0.300 C ATOM 42 N LIG 1 7.641 -0.022 1.420 0.00 0.00 -0.294 N ATOM 43 H LIG 1 7.689 0.431 2.322 0.00 0.00 +0.151 HD ATOM 44 O LIG 1 9.117 -0.408 -0.299 0.00 0.00 -0.253 OA BRANCH 39 46 ATOM 45 C LIG 1 12.025 -1.020 2.757 0.00 0.00 +0.024 C ATOM 46 C LIG 1 11.101 -1.063 1.556 0.00 0.00 +0.102 C ENDBRANCH 39 46 ENDBRANCH 33 42 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 10