REMARK Name = BDB036058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.861 -1.135 -1.058 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -3.490 -0.412 -0.030 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -2.846 -0.277 1.191 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -1.586 -0.859 1.390 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -0.928 -1.596 0.392 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -1.593 -1.697 -0.843 0.00 0.00 +0.070 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 0.337 -2.149 0.591 0.00 0.00 -0.330 N ATOM 8 C LIG 1 0.709 -3.418 -0.040 0.00 0.00 +0.105 C ATOM 9 C LIG 1 2.157 -3.342 -0.546 0.00 0.00 +0.026 C ATOM 10 C LIG 1 3.036 -2.467 0.370 0.00 0.00 -0.026 C ATOM 11 C LIG 1 4.560 -2.765 0.284 0.00 0.00 +0.011 C ATOM 12 C LIG 1 4.710 -1.606 -0.733 0.00 0.00 -0.006 C ATOM 13 C LIG 1 3.361 -1.055 -0.206 0.00 0.00 +0.011 C ATOM 14 C LIG 1 2.493 -2.443 1.798 0.00 0.00 +0.026 C ATOM 15 C LIG 1 1.095 -1.811 1.808 0.00 0.00 +0.105 C BRANCH 12 16 ATOM 16 C LIG 1 5.930 -0.720 -0.632 0.00 0.00 +0.008 C ATOM 17 C LIG 1 7.278 -1.108 -1.190 0.00 0.00 +0.068 C ATOM 18 C LIG 1 6.507 0.040 -1.791 0.00 0.00 +0.021 C BRANCH 17 19 ATOM 19 C LIG 1 8.423 -0.832 -0.374 0.00 0.00 -0.093 C ATOM 20 C LIG 1 9.341 -0.601 0.366 0.00 0.00 -0.066 C BRANCH 20 21 ATOM 21 C LIG 1 10.384 -0.318 1.298 0.00 0.00 +0.030 A ATOM 22 C LIG 1 11.658 0.028 0.886 0.00 0.00 -0.003 A ATOM 23 C LIG 1 12.219 0.189 -0.486 0.00 0.00 +0.146 C ATOM 24 N LIG 1 13.621 0.496 -0.227 0.00 0.00 -0.282 N ATOM 25 C LIG 1 13.874 0.661 1.122 0.00 0.00 +0.248 C ATOM 26 O LIG 1 14.889 1.052 1.658 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 12.639 0.317 1.833 0.00 0.00 +0.043 A ATOM 28 C LIG 1 12.406 0.281 3.196 0.00 0.00 +0.013 A ATOM 29 C LIG 1 11.126 -0.075 3.618 0.00 0.00 +0.002 A ATOM 30 C LIG 1 10.124 -0.373 2.676 0.00 0.00 +0.017 A BRANCH 24 31 ATOM 31 C LIG 1 14.536 0.839 -1.310 0.00 0.00 +0.163 C ATOM 32 C LIG 1 14.841 2.338 -1.289 0.00 0.00 +0.240 C ATOM 33 O LIG 1 13.976 3.186 -1.507 0.00 0.00 -0.273 OA ATOM 34 N LIG 1 16.117 2.708 -0.950 0.00 0.00 -0.255 N ATOM 35 H LIG 1 16.291 3.702 -0.911 0.00 0.00 +0.158 HD ATOM 36 C LIG 1 17.161 1.911 -0.559 0.00 0.00 +0.219 C ATOM 37 O LIG 1 18.247 2.408 -0.265 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 16.919 0.423 -0.496 0.00 0.00 +0.098 C ATOM 39 C LIG 1 15.791 -0.025 -1.406 0.00 0.00 +0.041 C ENDBRANCH 24 31 ENDBRANCH 20 21 ENDBRANCH 17 19 ENDBRANCH 12 16 ENDBRANCH 5 7 BRANCH 2 40 ATOM 40 N LIG 1 -4.759 0.133 -0.313 0.00 0.00 -0.281 N ATOM 41 H LIG 1 -5.067 -0.054 -1.263 0.00 0.00 +0.155 HD ATOM 42 C LIG 1 -5.604 0.825 0.532 0.00 0.00 +0.235 C ATOM 43 O LIG 1 -5.383 1.132 1.702 0.00 0.00 -0.274 OA BRANCH 42 44 ATOM 44 C LIG 1 -6.966 1.137 -0.125 0.00 0.00 +0.149 C ATOM 45 C LIG 1 -7.858 -0.120 -0.083 0.00 0.00 +0.061 C ATOM 46 C LIG 1 -9.218 0.379 0.473 0.00 0.00 +0.037 C ATOM 47 C LIG 1 -9.511 -0.128 1.882 0.00 0.00 -0.017 A ATOM 48 C LIG 1 -10.870 -0.436 1.983 0.00 0.00 +0.032 A ATOM 49 C LIG 1 -11.444 -0.779 3.193 0.00 0.00 +0.043 A ATOM 50 C LIG 1 -10.615 -0.870 4.310 0.00 0.00 +0.043 A ATOM 51 C LIG 1 -9.244 -0.595 4.215 0.00 0.00 +0.020 A ATOM 52 CL LIG 1 -11.288 -1.308 5.834 0.00 0.00 -0.083 Cl ATOM 53 N LIG 1 -11.587 -0.248 0.769 0.00 0.00 -0.343 N ATOM 54 H LIG 1 -12.096 0.634 0.833 0.00 0.00 +0.146 HD ATOM 55 C LIG 1 -8.682 -0.210 2.994 0.00 0.00 +0.007 A ATOM 56 C LIG 1 -10.486 -0.193 -0.215 0.00 0.00 +0.115 C ATOM 57 C LIG 1 -9.101 1.933 0.552 0.00 0.00 +0.068 C ATOM 58 N LIG 1 -7.658 2.202 0.632 0.00 0.00 -0.301 NA ATOM 59 H LIG 1 -7.347 2.130 1.610 0.00 0.00 +0.123 HD BRANCH 45 60 ATOM 60 C LIG 1 -7.829 -0.867 -1.412 0.00 0.00 -0.005 A ATOM 61 C LIG 1 -7.325 -2.180 -1.454 0.00 0.00 +0.145 A ATOM 62 F LIG 1 -6.909 -2.757 -0.314 0.00 0.00 -0.204 F ATOM 63 C LIG 1 -7.228 -2.885 -2.654 0.00 0.00 +0.076 A ATOM 64 CL LIG 1 -6.583 -4.483 -2.689 0.00 0.00 -0.081 Cl ATOM 65 C LIG 1 -7.644 -2.290 -3.842 0.00 0.00 +0.023 A ATOM 66 C LIG 1 -8.152 -0.992 -3.824 0.00 0.00 +0.002 A ATOM 67 C LIG 1 -8.240 -0.284 -2.621 0.00 0.00 +0.007 A ENDBRANCH 45 60 BRANCH 57 68 ATOM 68 C LIG 1 -9.758 2.728 -0.600 0.00 0.00 +0.025 C BRANCH 68 69 ATOM 69 C LIG 1 -9.719 4.287 -0.549 0.00 0.00 -0.036 C ATOM 70 C LIG 1 -10.609 4.811 -1.698 0.00 0.00 +0.010 C ATOM 71 C LIG 1 -8.304 4.850 -0.763 0.00 0.00 +0.010 C ATOM 72 C LIG 1 -10.283 4.820 0.779 0.00 0.00 +0.010 C ENDBRANCH 68 69 ENDBRANCH 57 68 ENDBRANCH 42 44 ENDBRANCH 2 40 BRANCH 1 74 ATOM 73 C LIG 1 -3.075 -2.114 -3.222 0.00 0.00 +0.277 C ATOM 74 O LIG 1 -3.570 -1.215 -2.237 0.00 0.00 -0.493 OA ENDBRANCH 1 74 TORSDOF 11