REMARK Name = BDB036167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.507 3.245 0.337 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.454 3.607 -0.567 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.761 2.281 -0.174 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.299 2.415 0.926 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.805 1.028 1.329 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.311 0.224 0.208 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 0.296 0.119 -0.854 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.221 1.472 -1.354 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.170 1.856 0.315 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.899 3.214 0.943 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -3.780 3.843 0.385 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -3.881 5.106 -0.090 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -5.090 5.675 0.019 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -6.183 5.116 0.576 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -6.087 3.858 1.052 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -4.779 1.919 1.435 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.674 0.569 0.750 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.955 1.273 1.725 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -6.380 1.252 3.059 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -7.548 0.570 3.401 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -8.278 -0.087 2.413 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -9.394 -0.744 2.748 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.858 -0.092 1.087 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -5.720 -0.686 -1.163 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.216 0.521 -0.650 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -6.326 1.546 -1.318 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -5.326 -1.847 -0.331 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -5.673 -3.194 -0.965 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -3.842 -1.771 0.029 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -6.571 -0.889 -3.480 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -5.356 -0.679 -2.586 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.610 0.667 -0.325 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 3.793 0.603 0.673 0.00 0.00 +0.003 C ATOM 34 C LIG 1 5.112 1.000 -0.028 0.00 0.00 +0.005 C ATOM 35 C LIG 1 5.953 -0.218 -0.410 0.00 0.00 +0.008 C ATOM 36 C LIG 1 6.380 -1.047 0.837 0.00 0.00 -0.018 C ATOM 37 C LIG 1 6.680 -2.512 0.431 0.00 0.00 +0.046 C ATOM 38 C LIG 1 8.076 -2.474 -0.132 0.00 0.00 -0.006 C ATOM 39 C LIG 1 8.615 -3.274 -1.071 0.00 0.00 -0.069 C ATOM 40 C LIG 1 7.878 -4.451 -1.654 0.00 0.00 +0.039 C ATOM 41 C LIG 1 9.998 -3.104 -1.645 0.00 0.00 +0.039 C ATOM 42 C LIG 1 8.738 -1.325 0.572 0.00 0.00 +0.160 C ATOM 43 O LIG 1 9.935 -1.082 0.560 0.00 0.00 -0.292 OA ATOM 44 C LIG 1 7.735 -0.547 1.380 0.00 0.00 +0.086 C ATOM 45 C LIG 1 5.298 -0.984 1.940 0.00 0.00 +0.008 C ATOM 46 C LIG 1 3.903 -0.777 1.355 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8