REMARK Name = BDB018013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.346 -0.272 0.041 0.00 0.00 -0.268 N ATOM 2 C LIG 1 1.300 0.655 -0.030 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.354 1.717 -0.654 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.088 0.354 0.858 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -1.183 1.056 0.328 0.00 0.00 +0.066 C ATOM 6 C LIG 1 -2.311 0.043 0.612 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.542 0.266 -0.240 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.634 0.540 0.587 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.893 0.802 0.090 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -6.044 0.780 -1.297 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.959 0.498 -2.146 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -7.593 1.095 -1.983 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.258 0.485 1.921 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.869 0.629 2.712 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.692 0.236 -1.617 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.643 -1.269 0.375 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -2.908 0.175 2.061 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.331 0.015 3.126 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.303 -1.130 0.986 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.746 -2.070 0.411 0.00 0.00 +0.039 C ATOM 21 C LIG 1 2.130 -1.534 0.740 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -1.436 2.482 0.802 0.00 0.00 -0.040 A ATOM 23 C LIG 1 -1.944 3.420 -0.116 0.00 0.00 +0.024 A ATOM 24 C LIG 1 -2.215 4.731 0.278 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -2.845 5.853 -0.864 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -1.988 5.134 1.589 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.486 4.219 2.511 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.214 2.904 2.121 0.00 0.00 +0.004 A ENDBRANCH 5 22 BRANCH 1 30 ATOM 29 C LIG 1 4.841 -0.479 -0.004 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.623 -0.044 -0.586 0.00 0.00 +0.078 A ATOM 31 C LIG 1 3.678 0.617 -1.826 0.00 0.00 +0.028 A ATOM 32 C LIG 1 4.889 0.826 -2.490 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.079 0.374 -1.923 0.00 0.00 +0.062 A ATOM 34 C LIG 1 6.052 -0.277 -0.683 0.00 0.00 +0.062 A BRANCH 29 36 ATOM 35 C LIG 1 5.994 -1.302 1.933 0.00 0.00 +0.277 C ATOM 36 O LIG 1 4.774 -1.046 1.247 0.00 0.00 -0.493 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 C LIG 1 7.391 0.563 -2.588 0.00 0.00 +0.337 C ATOM 38 O LIG 1 8.467 0.198 -2.151 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 7.293 1.198 -3.768 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.219 1.257 -4.086 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 1 30 BRANCH 16 41 ATOM 41 C LIG 1 -2.416 -2.422 0.854 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.031 -3.670 0.111 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.137 -3.747 -1.393 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -3.091 -4.529 -0.538 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 16 41 TORSDOF 7