REMARK Name = BDB033912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.607 -2.440 -2.234 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.394 -3.953 -2.067 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -1.386 -4.807 -2.862 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -0.742 -6.187 -2.912 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.761 -5.957 -2.761 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.945 -4.450 -2.619 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 -2.038 -2.071 -1.776 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -2.165 -1.913 -0.408 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -1.282 -1.718 0.059 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -3.002 -2.060 -2.539 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.310 -1.202 0.140 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -2.790 0.170 0.618 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -3.771 1.135 0.733 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -4.647 0.964 0.259 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -1.608 0.348 0.910 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -3.501 2.515 1.122 0.00 0.00 +0.110 C ATOM 17 C LIG 1 -2.996 2.675 2.535 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -2.057 3.673 2.832 0.00 0.00 +0.125 A ATOM 19 C LIG 1 -1.580 3.833 4.134 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -2.067 3.031 5.163 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -3.024 2.056 4.890 0.00 0.00 +0.001 A ATOM 22 O LIG 1 -1.537 4.532 1.898 0.00 0.00 -0.492 OA ATOM 23 C LIG 1 -2.280 4.611 0.680 0.00 0.00 +0.231 C ATOM 24 C LIG 1 -3.489 1.882 3.585 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -2.600 3.237 0.123 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C LIG 1 -3.944 -1.967 1.305 0.00 0.00 +0.032 C BRANCH 26 27 ATOM 27 C LIG 1 -4.557 -3.294 0.841 0.00 0.00 +0.003 C BRANCH 27 28 ATOM 28 C LIG 1 -5.326 -3.983 1.973 0.00 0.00 +0.015 C BRANCH 28 29 ATOM 29 C LIG 1 -5.852 -5.369 1.591 0.00 0.00 +0.077 C BRANCH 29 30 ATOM 30 N LIG 1 -6.830 -5.335 0.512 0.00 0.00 -0.330 NA ATOM 31 H LIG 1 -6.383 -5.022 -0.350 0.00 0.00 +0.118 HD ATOM 32 H LIG 1 -7.557 -4.651 0.719 0.00 0.00 +0.118 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 34 ATOM 33 C LIG 1 0.449 -0.305 -1.571 0.00 0.00 +0.234 C ATOM 34 N LIG 1 0.361 -1.683 -1.424 0.00 0.00 -0.302 N ATOM 35 H LIG 1 1.260 -2.130 -1.228 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -0.350 0.346 -2.239 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 1.700 0.315 -0.925 0.00 0.00 +0.168 C BRANCH 37 39 ATOM 38 C LIG 1 3.443 -0.987 -2.114 0.00 0.00 +0.213 C ATOM 39 N LIG 1 2.769 0.199 -1.930 0.00 0.00 -0.304 N ATOM 40 H LIG 1 2.780 0.878 -2.683 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 3.210 -1.988 -1.442 0.00 0.00 -0.276 OA BRANCH 38 43 ATOM 42 C LIG 1 5.155 -2.267 -3.438 0.00 0.00 +0.013 C ATOM 43 C LIG 1 4.459 -0.933 -3.236 0.00 0.00 +0.092 C ENDBRANCH 38 43 ENDBRANCH 37 39 BRANCH 37 44 ATOM 44 C LIG 1 1.410 1.768 -0.548 0.00 0.00 +0.127 C BRANCH 44 45 ATOM 45 C LIG 1 2.584 2.415 0.086 0.00 0.00 +0.199 A ATOM 46 O LIG 1 3.171 3.430 -0.627 0.00 0.00 -0.440 OA ATOM 47 C LIG 1 4.193 3.843 0.175 0.00 0.00 +0.156 A ATOM 48 C LIG 1 4.178 3.062 1.318 0.00 0.00 +0.110 A ATOM 49 C LIG 1 5.138 3.296 2.309 0.00 0.00 +0.032 A ATOM 50 C LIG 1 6.076 4.320 2.094 0.00 0.00 +0.006 A ATOM 51 C LIG 1 6.069 5.093 0.917 0.00 0.00 -0.044 A ATOM 52 C LIG 1 5.102 4.863 -0.079 0.00 0.00 +0.052 A ATOM 53 N LIG 1 3.152 2.152 1.248 0.00 0.00 -0.213 NA BRANCH 51 54 ATOM 54 C LIG 1 7.081 6.198 0.733 0.00 0.00 +0.032 C ATOM 55 C LIG 1 6.600 7.508 1.339 0.00 0.00 +0.009 C ENDBRANCH 51 54 ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 33 37 ENDBRANCH 1 34 TORSDOF 17