REMARK Name = BDB038144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.708 0.732 3.013 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -0.060 0.693 4.243 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -0.862 0.324 5.720 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 1.282 0.985 4.233 0.00 0.00 +0.137 A ATOM 5 N LIG 1 1.968 1.299 3.117 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 1.275 1.323 1.975 0.00 0.00 +0.217 A ATOM 7 N LIG 1 -0.031 1.036 1.885 0.00 0.00 -0.198 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -2.090 0.407 2.957 0.00 0.00 -0.298 N ATOM 9 H LIG 1 -2.568 0.806 3.760 0.00 0.00 +0.154 HD BRANCH 8 17 ATOM 10 C LIG 1 -7.539 0.080 0.212 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -7.062 -0.354 -1.151 0.00 0.00 +0.294 A ATOM 12 O LIG 1 -7.910 -0.682 -1.984 0.00 0.00 -0.264 OA ATOM 13 N LIG 1 -5.685 -0.364 -1.404 0.00 0.00 -0.303 N ATOM 14 C LIG 1 -4.741 -0.182 -0.336 0.00 0.00 +0.053 A ATOM 15 C LIG 1 -5.211 0.164 0.938 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.317 0.366 2.008 0.00 0.00 +0.033 A ATOM 17 C LIG 1 -2.933 0.238 1.842 0.00 0.00 +0.033 A ATOM 18 C LIG 1 -2.476 -0.160 0.589 0.00 0.00 +0.025 A ATOM 19 C LIG 1 -3.360 -0.360 -0.484 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.641 0.318 1.179 0.00 0.00 +0.061 A BRANCH 13 21 ATOM 21 C LIG 1 -5.224 -0.681 -2.776 0.00 0.00 +0.085 C ATOM 22 C LIG 1 -5.872 0.199 -3.856 0.00 0.00 +0.030 C ATOM 23 C LIG 1 -5.384 -2.167 -3.098 0.00 0.00 +0.030 C ENDBRANCH 13 21 BRANCH 10 24 ATOM 24 O LIG 1 -8.910 0.189 0.347 0.00 0.00 -0.477 OA BRANCH 24 25 ATOM 25 C LIG 1 -9.459 0.280 1.651 0.00 0.00 +0.324 C BRANCH 25 29 ATOM 26 C LIG 1 -11.053 -1.731 0.096 0.00 0.00 +0.128 C ATOM 27 N LIG 1 -11.640 -0.748 0.976 0.00 0.00 -0.316 N ATOM 28 H LIG 1 -12.645 -0.624 0.952 0.00 0.00 +0.148 HD ATOM 29 C LIG 1 -10.987 0.267 1.621 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -11.650 1.115 2.223 0.00 0.00 -0.272 OA ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 10 24 ENDBRANCH 8 17 ENDBRANCH 1 8 BRANCH 6 31 ATOM 31 N LIG 1 2.002 1.673 0.847 0.00 0.00 -0.313 N ATOM 32 H LIG 1 2.976 1.524 1.095 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 1.566 1.034 -0.385 0.00 0.00 +0.109 C BRANCH 33 34 ATOM 34 C LIG 1 2.443 1.480 -1.563 0.00 0.00 +0.055 C BRANCH 34 35 ATOM 35 C LIG 1 3.868 0.997 -1.471 0.00 0.00 -0.028 A ATOM 36 C LIG 1 4.196 -0.329 -1.732 0.00 0.00 +0.115 A ATOM 37 N LIG 1 5.447 -0.829 -1.655 0.00 0.00 -0.250 NA ATOM 38 C LIG 1 6.436 0.030 -1.304 0.00 0.00 +0.125 A ATOM 39 C LIG 1 6.211 1.375 -1.029 0.00 0.00 +0.033 A ATOM 40 C LIG 1 4.907 1.859 -1.112 0.00 0.00 +0.007 A BRANCH 38 41 ATOM 41 C LIG 1 7.819 -0.554 -1.236 0.00 0.00 +0.263 C ATOM 42 N LIG 1 8.685 0.018 -0.317 0.00 0.00 -0.299 N ATOM 43 H LIG 1 8.287 0.567 0.441 0.00 0.00 +0.150 HD ATOM 44 O LIG 1 8.155 -1.501 -1.941 0.00 0.00 -0.269 OA BRANCH 42 45 ATOM 45 C LIG 1 9.979 -0.591 -0.042 0.00 0.00 +0.160 C ATOM 46 C LIG 1 10.511 -0.022 1.277 0.00 0.00 +0.240 C ATOM 47 O LIG 1 9.791 0.564 2.086 0.00 0.00 -0.273 OA ATOM 48 N LIG 1 11.848 -0.214 1.521 0.00 0.00 -0.255 N ATOM 49 H LIG 1 12.193 0.179 2.387 0.00 0.00 +0.158 HD ATOM 50 C LIG 1 12.811 -0.453 0.574 0.00 0.00 +0.219 C ATOM 51 O LIG 1 14.000 -0.293 0.832 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 12.331 -0.944 -0.771 0.00 0.00 +0.098 C ATOM 53 C LIG 1 10.997 -0.316 -1.144 0.00 0.00 +0.041 C ENDBRANCH 42 45 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 6 31 TORSDOF 12