REMARK Name = BDB016769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.709 -1.944 -0.733 0.00 0.00 +0.102 A ATOM 2 C LIG 1 -0.395 -1.767 0.164 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.122 -2.947 0.080 0.00 0.00 +0.067 A ATOM 4 C LIG 1 -2.292 -3.184 0.812 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -2.774 -2.172 1.662 0.00 0.00 -0.041 A ATOM 6 C LIG 1 -2.038 -0.979 1.759 0.00 0.00 +0.005 A ATOM 7 N LIG 1 -0.448 -3.721 -0.822 0.00 0.00 -0.276 N ATOM 8 H LIG 1 -0.686 -4.655 -1.132 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 -0.867 -0.755 1.019 0.00 0.00 +0.012 A ATOM 10 N LIG 1 0.640 -3.138 -1.346 0.00 0.00 -0.173 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -4.032 -2.368 2.478 0.00 0.00 +0.040 C ATOM 12 C LIG 1 -5.269 -1.516 2.277 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -5.417 -0.398 1.284 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -6.182 0.610 1.888 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -6.513 1.789 1.258 0.00 0.00 +0.027 A ATOM 16 C LIG 1 -6.055 1.971 -0.051 0.00 0.00 +0.048 A ATOM 17 C LIG 1 -5.290 0.979 -0.693 0.00 0.00 +0.127 A ATOM 18 N LIG 1 -6.542 0.215 3.178 0.00 0.00 -0.284 N ATOM 19 H LIG 1 -7.104 0.750 3.821 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -4.979 -0.212 -0.019 0.00 0.00 +0.052 A ATOM 21 C LIG 1 -6.050 -1.042 3.482 0.00 0.00 +0.228 C ATOM 22 O LIG 1 -6.201 -1.671 4.516 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 -5.281 -2.956 1.852 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 -4.791 1.046 -1.964 0.00 0.00 -0.434 OA BRANCH 24 25 ATOM 25 C LIG 1 -5.006 2.233 -2.716 0.00 0.00 +0.541 C ATOM 26 F LIG 1 -6.334 2.436 -2.888 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -4.494 3.301 -2.058 0.00 0.00 -0.166 F ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 31 ATOM 28 C LIG 1 3.880 0.767 -1.518 0.00 0.00 +0.121 A ATOM 29 N LIG 1 3.397 0.644 -0.263 0.00 0.00 -0.240 NA ATOM 30 C LIG 1 2.389 -0.240 -0.045 0.00 0.00 +0.123 A ATOM 31 C LIG 1 1.798 -1.021 -1.028 0.00 0.00 +0.021 A ATOM 32 C LIG 1 2.307 -0.890 -2.317 0.00 0.00 +0.015 A ATOM 33 C LIG 1 3.346 0.009 -2.563 0.00 0.00 +0.044 A BRANCH 28 38 ATOM 34 C LIG 1 8.510 0.985 0.053 0.00 0.00 +0.105 C ATOM 35 N LIG 1 7.665 2.008 -0.556 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 6.383 2.126 0.187 0.00 0.00 +0.103 C ATOM 37 C LIG 1 5.216 2.623 -0.692 0.00 0.00 +0.122 C ATOM 38 N LIG 1 4.928 1.668 -1.786 0.00 0.00 -0.313 N ATOM 39 C LIG 1 6.128 0.974 -2.314 0.00 0.00 +0.122 C ATOM 40 C LIG 1 7.428 1.746 -1.993 0.00 0.00 +0.103 C ENDBRANCH 28 38 ENDBRANCH 1 31 TORSDOF 5