REMARK Name = BDB020715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.219 1.355 -1.658 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.635 1.288 -0.306 0.00 0.00 -0.017 A ATOM 3 C LIG 1 1.582 0.925 0.812 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.686 1.599 -0.147 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.407 2.040 -1.294 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.845 2.141 -2.566 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -1.798 2.595 -3.452 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -2.984 2.799 -2.719 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -2.721 2.464 -1.409 0.00 0.00 +0.100 A ATOM 10 C LIG 1 0.516 1.776 -2.725 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -4.354 3.317 -3.253 0.00 0.00 +0.040 A ATOM 12 S LIG 1 -5.760 3.549 -2.306 0.00 0.00 -0.075 S ATOM 13 C LIG 1 -6.592 4.088 -3.706 0.00 0.00 +0.156 A ATOM 14 N LIG 1 -5.902 4.102 -4.825 0.00 0.00 -0.255 NA ATOM 15 C LIG 1 -4.616 3.658 -4.564 0.00 0.00 +0.127 A ENDBRANCH 8 11 BRANCH 1 18 ATOM 16 N LIG 1 2.849 -0.391 -1.707 0.00 0.00 -0.307 N ATOM 17 H LIG 1 2.074 -0.990 -1.437 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 2.619 0.934 -1.966 0.00 0.00 +0.245 C ATOM 19 O LIG 1 3.438 1.710 -2.441 0.00 0.00 -0.270 OA BRANCH 16 20 ATOM 20 C LIG 1 4.124 -1.030 -1.937 0.00 0.00 +0.149 C BRANCH 20 22 ATOM 21 C LIG 1 5.645 -1.544 0.013 0.00 0.00 +0.132 A ATOM 22 C LIG 1 4.534 -1.781 -0.709 0.00 0.00 +0.075 A ATOM 23 C LIG 1 3.656 -2.909 -0.276 0.00 0.00 +0.257 A ATOM 24 O LIG 1 2.625 -3.197 -0.879 0.00 0.00 -0.267 OA ATOM 25 N LIG 1 4.046 -3.602 0.845 0.00 0.00 -0.326 N ATOM 26 H LIG 1 3.428 -4.354 1.127 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 5.158 -3.306 1.597 0.00 0.00 +0.019 A ATOM 28 C LIG 1 5.399 -4.134 2.821 0.00 0.00 +0.063 C ATOM 29 C LIG 1 5.949 -2.293 1.214 0.00 0.00 +0.067 A BRANCH 21 31 ATOM 30 C LIG 1 7.660 -0.979 -0.989 0.00 0.00 +0.277 C ATOM 31 O LIG 1 6.515 -0.513 -0.273 0.00 0.00 -0.495 OA ENDBRANCH 21 31 ENDBRANCH 20 22 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 4 32 ATOM 32 C LIG 1 -1.456 1.495 1.183 0.00 0.00 +0.101 C ATOM 33 C LIG 1 -1.247 2.817 1.949 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 N LIG 1 -1.123 0.278 1.972 0.00 0.00 -0.292 NA ATOM 35 C LIG 1 -1.522 -0.970 1.273 0.00 0.00 +0.100 C ATOM 36 C LIG 1 -3.046 -1.256 1.260 0.00 0.00 +0.100 C ATOM 37 N LIG 1 -3.650 -1.217 2.606 0.00 0.00 -0.292 NA ATOM 38 C LIG 1 -3.258 0.011 3.324 0.00 0.00 +0.100 C ATOM 39 C LIG 1 -1.728 0.234 3.320 0.00 0.00 +0.100 C BRANCH 37 40 ATOM 40 C LIG 1 -5.131 -1.351 2.563 0.00 0.00 +0.198 C BRANCH 40 41 ATOM 41 C LIG 1 -5.743 -2.592 1.880 0.00 0.00 +0.402 C ATOM 42 F LIG 1 -5.225 -3.744 2.357 0.00 0.00 -0.169 F ATOM 43 F LIG 1 -7.081 -2.630 2.092 0.00 0.00 -0.169 F ATOM 44 F LIG 1 -5.553 -2.568 0.541 0.00 0.00 -0.169 F ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 9