REMARK Name = BDB036030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.829 -0.742 -0.360 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.311 -1.134 0.899 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.927 -1.175 1.154 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.077 -0.821 0.111 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.415 -0.765 0.072 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.709 -0.324 -1.285 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.467 -0.126 -2.018 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.649 0.241 -3.164 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.588 -0.444 -1.125 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.945 -0.398 -1.392 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.040 -0.152 -1.757 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.139 -0.358 -0.899 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.487 -0.208 -1.308 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.688 0.164 -2.650 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -3.622 0.378 -3.521 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.310 0.221 -3.075 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.741 -0.431 -0.321 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -5.526 -1.181 1.038 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -6.798 -1.879 0.745 0.00 0.00 -0.027 C ATOM 20 C LIG 1 -8.047 -1.815 1.566 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -7.314 -3.120 1.395 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.697 -1.614 -0.709 0.00 0.00 +0.026 C BRANCH 17 23 ATOM 23 C LIG 1 -6.512 0.953 -0.124 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -6.012 2.123 0.379 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -4.681 2.394 0.844 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -7.035 3.020 0.333 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -8.102 2.445 -0.168 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -7.771 1.144 -0.464 0.00 0.00 -0.134 NA ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 1.379 -1.580 2.495 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.563 -2.667 2.408 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.620 -0.597 3.055 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.330 -1.894 3.414 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.326 -0.722 -0.599 0.00 0.00 +0.119 C BRANCH 33 41 ATOM 34 C LIG 1 9.760 0.356 1.307 0.00 0.00 +0.015 C ATOM 35 C LIG 1 8.322 0.809 1.072 0.00 0.00 +0.069 C ATOM 36 C LIG 1 8.259 2.049 0.184 0.00 0.00 +0.254 C ATOM 37 F LIG 1 9.210 1.981 -0.789 0.00 0.00 -0.205 F ATOM 38 F LIG 1 8.568 3.142 0.932 0.00 0.00 -0.205 F ATOM 39 C LIG 1 6.918 2.259 -0.499 0.00 0.00 +0.091 C ATOM 40 C LIG 1 5.812 1.536 0.253 0.00 0.00 +0.090 C ATOM 41 N LIG 1 6.051 0.090 0.392 0.00 0.00 -0.298 NA ATOM 42 C LIG 1 7.476 -0.286 0.426 0.00 0.00 +0.093 C ENDBRANCH 33 41 ENDBRANCH 1 33 TORSDOF 6