REMARK Name = BDB011011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.733 0.604 -0.084 0.00 0.00 -0.025 A ATOM 2 C LIG 1 -2.540 0.114 0.504 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.271 0.467 0.033 0.00 0.00 +0.145 A ATOM 4 N LIG 1 -1.164 1.325 -1.000 0.00 0.00 -0.195 NA ATOM 5 C LIG 1 -2.279 1.837 -1.545 0.00 0.00 +0.219 A ATOM 6 C LIG 1 -3.557 1.487 -1.153 0.00 0.00 +0.072 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.070 -0.070 0.610 0.00 0.00 -0.251 N ATOM 8 C LIG 1 1.150 0.585 0.399 0.00 0.00 +0.267 A ATOM 9 O LIG 1 1.341 1.638 -0.207 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 2.341 -0.036 1.015 0.00 0.00 +0.068 A ATOM 11 C LIG 1 2.168 -1.199 1.746 0.00 0.00 +0.096 A ATOM 12 C LIG 1 3.307 -1.748 2.315 0.00 0.00 +0.139 A ATOM 13 N LIG 1 4.553 -1.224 2.200 0.00 0.00 -0.256 NA ATOM 14 C LIG 1 4.694 -0.085 1.476 0.00 0.00 +0.056 A ATOM 15 N LIG 1 0.921 -1.808 1.904 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 3.608 0.539 0.873 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -0.096 -1.239 1.342 0.00 0.00 +0.209 A BRANCH 14 18 ATOM 18 C LIG 1 6.093 0.495 1.339 0.00 0.00 +0.140 C BRANCH 18 19 ATOM 19 N LIG 1 6.954 -0.074 0.288 0.00 0.00 -0.294 NA ATOM 20 C LIG 1 7.203 -1.510 0.449 0.00 0.00 +0.121 C ATOM 21 C LIG 1 8.390 -1.969 -0.417 0.00 0.00 +0.180 C ATOM 22 F LIG 1 8.168 -3.267 -0.781 0.00 0.00 -0.244 F ATOM 23 C LIG 1 8.552 -1.142 -1.693 0.00 0.00 +0.039 C ATOM 24 C LIG 1 7.200 -0.606 -2.153 0.00 0.00 +0.018 C ATOM 25 C LIG 1 6.538 0.269 -1.076 0.00 0.00 +0.085 C ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 26 ATOM 26 C LIG 1 -5.172 0.145 0.475 0.00 0.00 +0.056 C ATOM 27 C LIG 1 -6.471 0.908 0.041 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -6.289 1.816 1.280 0.00 0.00 -0.012 C ATOM 29 C LIG 1 -7.554 2.270 1.979 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -5.525 0.637 1.930 0.00 0.00 +0.022 C BRANCH 26 33 ATOM 31 C LIG 1 -6.021 -1.625 -2.081 0.00 0.00 +0.151 C ATOM 32 N LIG 1 -5.655 -2.133 -0.788 0.00 0.00 -0.320 N ATOM 33 C LIG 1 -5.301 -1.421 0.325 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -4.992 -2.264 1.289 0.00 0.00 -0.134 NA ATOM 35 N LIG 1 -5.167 -3.539 0.809 0.00 0.00 -0.138 NA ATOM 36 C LIG 1 -5.566 -3.444 -0.437 0.00 0.00 +0.224 A ENDBRANCH 26 33 ENDBRANCH 1 26 BRANCH 5 37 ATOM 37 O LIG 1 -2.166 2.677 -2.628 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.045 3.542 -2.501 0.00 0.00 +0.445 C ATOM 39 F LIG 1 -1.378 4.521 -1.617 0.00 0.00 -0.204 F ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 7