REMARK Name = BDB026972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.261 0.875 1.464 0.00 0.00 -0.290 OA ATOM 2 C LIG 1 0.216 0.068 0.528 0.00 0.00 +0.186 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.074 -0.359 -0.035 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -2.379 0.120 0.328 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -3.313 -0.562 -0.450 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -4.695 -0.339 -0.353 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -5.164 0.617 0.567 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -4.236 1.310 1.356 0.00 0.00 +0.009 A ATOM 9 N LIG 1 -2.615 -1.425 -1.258 0.00 0.00 -0.360 N ATOM 10 H LIG 1 -3.039 -2.056 -1.925 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 -2.857 1.074 1.249 0.00 0.00 +0.011 A ATOM 12 C LIG 1 -1.270 -1.312 -1.020 0.00 0.00 +0.095 A BRANCH 7 13 ATOM 13 C LIG 1 -6.606 0.882 0.697 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -7.508 -0.148 0.987 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -8.857 0.151 1.098 0.00 0.00 +0.111 A ATOM 16 N LIG 1 -9.368 1.390 0.940 0.00 0.00 -0.263 NA ATOM 17 C LIG 1 -8.488 2.373 0.661 0.00 0.00 +0.111 A ATOM 18 C LIG 1 -7.122 2.173 0.534 0.00 0.00 +0.028 A ENDBRANCH 7 13 ENDBRANCH 2 3 BRANCH 2 19 ATOM 19 C LIG 1 1.525 -0.519 -0.069 0.00 0.00 +0.156 C BRANCH 19 20 ATOM 20 C LIG 1 1.813 -1.925 0.445 0.00 0.00 -0.023 A ATOM 21 C LIG 1 2.366 -2.879 -0.425 0.00 0.00 +0.005 A ATOM 22 C LIG 1 2.651 -4.171 0.020 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.399 -4.524 1.344 0.00 0.00 +0.000 A ATOM 24 C LIG 1 1.873 -3.582 2.225 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.588 -2.289 1.783 0.00 0.00 +0.005 A ENDBRANCH 19 20 BRANCH 19 26 ATOM 26 N LIG 1 2.691 0.348 0.234 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 2.643 0.582 1.228 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 2.685 1.589 -0.550 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 3.953 2.423 -0.299 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 5.175 1.894 -1.015 0.00 0.00 -0.046 A ATOM 31 C LIG 1 5.605 2.480 -2.214 0.00 0.00 +0.005 A ATOM 32 C LIG 1 6.728 1.984 -2.882 0.00 0.00 +0.020 A ATOM 33 C LIG 1 7.423 0.898 -2.355 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 8.804 0.285 -3.181 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 7.007 0.303 -1.167 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.885 0.800 -0.500 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 19 26 ENDBRANCH 2 19 TORSDOF 8