REMARK Name = BDB038072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.899 -2.465 -0.280 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.820 -3.412 -0.018 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.131 -2.892 1.061 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.514 -1.420 0.860 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.736 -0.536 0.658 0.00 0.00 +0.024 C ATOM 6 C LIG 1 2.050 -1.321 0.608 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.341 -2.903 -1.218 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.289 -4.075 -1.961 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.666 -4.784 -2.708 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.053 -4.655 -2.090 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.933 -4.148 -1.540 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.047 -3.012 -0.833 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.225 -2.387 -0.663 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.603 -2.284 -1.014 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.174 -2.374 -1.849 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 8.415 1.998 2.253 0.00 0.00 -0.305 N ATOM 17 C LIG 1 7.917 0.926 1.454 0.00 0.00 +0.052 A ATOM 18 C LIG 1 8.693 0.456 0.390 0.00 0.00 +0.004 A ATOM 19 C LIG 1 8.229 -0.596 -0.419 0.00 0.00 +0.033 A ATOM 20 C LIG 1 6.980 -1.197 -0.204 0.00 0.00 +0.033 A ATOM 21 C LIG 1 6.234 -0.747 0.884 0.00 0.00 +0.025 A ATOM 22 C LIG 1 10.003 1.044 0.122 0.00 0.00 +0.061 A ATOM 23 C LIG 1 10.507 2.022 0.892 0.00 0.00 +0.186 A ATOM 24 C LIG 1 6.686 0.305 1.695 0.00 0.00 +0.028 A ATOM 25 C LIG 1 9.682 2.547 2.043 0.00 0.00 +0.294 A ATOM 26 O LIG 1 10.142 3.448 2.750 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 7.886 1.760 4.662 0.00 0.00 +0.027 C ATOM 28 C LIG 1 7.637 2.528 3.372 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 11.740 2.623 0.733 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 12.560 2.301 -0.373 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 13.343 0.981 -0.300 0.00 0.00 +0.250 C ATOM 32 N LIG 1 14.396 0.914 -1.195 0.00 0.00 -0.316 N ATOM 33 H LIG 1 14.525 1.649 -1.877 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 15.213 -0.270 -1.295 0.00 0.00 +0.128 C ATOM 35 O LIG 1 13.058 0.058 0.456 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 -1.515 -1.270 -0.309 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 -2.073 0.094 -0.371 0.00 0.00 -0.301 NA ATOM 38 C LIG 1 -3.012 0.215 -1.521 0.00 0.00 +0.095 C ATOM 39 C LIG 1 -4.156 0.127 -0.564 0.00 0.00 +0.027 C ATOM 40 C LIG 1 -5.097 -1.036 -0.621 0.00 0.00 +0.116 C ATOM 41 N LIG 1 -6.132 -0.086 -0.299 0.00 0.00 -0.329 N ATOM 42 C LIG 1 -5.324 1.054 -0.665 0.00 0.00 +0.116 C ATOM 43 C LIG 1 -3.204 0.247 0.589 0.00 0.00 +0.095 C BRANCH 41 44 ATOM 44 C LIG 1 -7.526 -0.243 -0.419 0.00 0.00 +0.030 A ATOM 45 C LIG 1 -8.366 0.877 -0.515 0.00 0.00 +0.037 A ATOM 46 C LIG 1 -9.728 0.660 -0.608 0.00 0.00 +0.051 A ATOM 47 C LIG 1 -10.832 1.613 -0.709 0.00 0.00 +0.255 C ATOM 48 N LIG 1 -11.981 0.874 -0.790 0.00 0.00 -0.222 N ATOM 49 C LIG 1 -11.723 -0.467 -0.693 0.00 0.00 +0.254 C ATOM 50 O LIG 1 -12.505 -1.397 -0.694 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 -10.695 2.821 -0.705 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 -10.272 -0.608 -0.598 0.00 0.00 +0.050 A ATOM 53 C LIG 1 -9.487 -1.735 -0.496 0.00 0.00 +0.015 A ATOM 54 C LIG 1 -8.103 -1.540 -0.405 0.00 0.00 +0.024 A BRANCH 48 55 ATOM 55 C LIG 1 -13.329 1.421 -0.760 0.00 0.00 +0.171 C ATOM 56 C LIG 1 -13.642 1.913 0.656 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -13.068 1.510 1.667 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -14.677 2.816 0.758 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -14.900 3.127 1.694 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -15.364 3.429 -0.260 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -16.241 4.254 -0.024 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -15.026 2.990 -1.666 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -13.578 2.535 -1.772 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 11