REMARK Name = BDB018039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.018 0.633 -0.199 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.328 0.149 -1.314 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.740 -0.569 -2.216 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.086 0.691 -1.297 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.121 -0.451 -1.353 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.024 -0.192 -0.122 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.742 -1.419 0.389 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.121 -1.197 0.353 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.037 -2.144 0.756 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.531 -3.361 1.213 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.147 -3.604 1.262 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.622 -4.588 1.734 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.393 0.076 -0.127 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.312 0.475 -0.250 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.238 -2.625 0.849 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.057 0.388 0.838 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -3.225 0.763 -0.444 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -3.179 1.902 -0.885 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.234 1.337 0.080 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.195 1.536 0.572 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.831 -0.663 -2.681 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.138 -1.972 -3.091 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.789 -3.002 -2.304 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.804 -2.222 -4.292 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -3.178 -3.834 -4.769 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -3.180 -1.163 -5.113 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.892 0.144 -4.723 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -2.226 0.392 -3.518 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 6.113 -0.070 0.792 0.00 0.00 +0.029 A ATOM 30 C LIG 1 5.500 -0.770 -0.252 0.00 0.00 +0.014 A ATOM 31 C LIG 1 4.157 -0.541 -0.581 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.383 0.389 0.122 0.00 0.00 +0.036 A ATOM 33 C LIG 1 4.007 1.077 1.175 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.352 0.852 1.509 0.00 0.00 +0.014 A BRANCH 29 35 ATOM 35 C LIG 1 7.537 -0.368 1.085 0.00 0.00 +0.269 C ATOM 36 O LIG 1 8.110 -1.340 0.587 0.00 0.00 -0.280 OA BRANCH 35 38 ATOM 37 O LIG 1 8.050 1.525 2.542 0.00 0.00 -0.241 OA ATOM 38 C LIG 1 8.396 0.490 2.015 0.00 0.00 +0.378 C BRANCH 38 39 ATOM 39 O LIG 1 9.615 -0.077 2.152 0.00 0.00 -0.475 OA ATOM 40 H LIG 1 9.645 -0.893 1.594 0.00 0.00 +0.296 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 29 35 ENDBRANCH 1 32 BRANCH 16 41 ATOM 41 C LIG 1 -1.516 0.804 2.156 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.103 2.178 2.266 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.185 2.841 3.621 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -1.246 3.381 2.581 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 16 41 TORSDOF 7