REMARK Name = BDB017897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.145 -0.734 -1.316 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.899 -0.205 -0.036 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.587 -0.124 0.402 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.083 0.458 1.644 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.294 0.399 1.590 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.791 -0.330 0.417 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.789 0.921 2.519 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.502 -0.555 -0.354 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.723 -1.060 -1.628 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.041 -1.157 -2.096 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.836 0.493 -0.349 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.204 0.162 -0.311 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.155 0.937 -0.982 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.755 2.067 -1.689 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -4.928 3.027 -2.501 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.413 2.429 -1.730 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.462 1.651 -1.063 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 18 ATOM 18 C LIG 1 4.581 -0.853 -1.837 0.00 0.00 +0.163 C ATOM 19 C LIG 1 5.316 -1.977 -1.100 0.00 0.00 +0.056 C BRANCH 18 23 ATOM 20 C LIG 1 5.553 2.749 -2.687 0.00 0.00 +0.128 C ATOM 21 N LIG 1 4.910 1.466 -2.590 0.00 0.00 -0.316 N ATOM 22 H LIG 1 4.308 1.149 -3.344 0.00 0.00 +0.148 HD ATOM 23 C LIG 1 5.346 0.499 -1.701 0.00 0.00 +0.249 C ATOM 24 O LIG 1 6.247 0.691 -0.890 0.00 0.00 -0.272 OA ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 O LIG 1 4.564 -1.179 -3.240 0.00 0.00 -0.375 OA ATOM 26 H LIG 1 5.490 -1.337 -3.496 0.00 0.00 +0.211 HD ENDBRANCH 18 25 ENDBRANCH 1 18 BRANCH 6 27 ATOM 27 O LIG 1 -1.333 -1.541 0.966 0.00 0.00 -0.347 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.395 -2.675 0.105 0.00 0.00 +0.172 C BRANCH 28 29 ATOM 29 C LIG 1 -2.268 -3.729 0.756 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -2.849 -4.808 -0.139 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -3.749 -3.750 0.430 0.00 0.00 +0.012 C BRANCH 29 32 ATOM 32 C LIG 1 -1.844 -4.129 2.150 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 O LIG 1 -2.215 -3.107 3.066 0.00 0.00 -0.394 OA ATOM 34 H LIG 1 -1.867 -2.279 2.684 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 6 27 BRANCH 5 35 ATOM 35 C LIG 1 -1.144 0.864 2.671 0.00 0.00 +0.146 C BRANCH 35 36 ATOM 36 C LIG 1 -1.667 2.265 2.449 0.00 0.00 -0.030 A ATOM 37 C LIG 1 -3.047 2.505 2.358 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -3.530 3.794 2.122 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -2.637 4.855 1.991 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -3.232 6.441 1.691 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -1.266 4.639 2.102 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -0.783 3.349 2.334 0.00 0.00 +0.006 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11