REMARK Name = BDB052755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.178 -1.097 -2.669 0.00 0.00 +0.033 C ATOM 2 C LIG 1 -1.213 -1.244 -2.009 0.00 0.00 +0.096 C ATOM 3 C LIG 1 -2.284 -1.481 -3.081 0.00 0.00 +0.094 C ATOM 4 N LIG 1 -1.975 -2.647 -3.914 0.00 0.00 -0.315 NA ATOM 5 H LIG 1 -2.708 -2.760 -4.616 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -0.692 -2.478 -4.599 0.00 0.00 +0.081 C ATOM 7 C LIG 1 0.448 -2.292 -3.601 0.00 0.00 +0.024 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 3.285 -0.528 0.319 0.00 0.00 +0.121 A ATOM 9 C LIG 1 2.970 0.483 -0.586 0.00 0.00 +0.046 A ATOM 10 C LIG 1 1.978 0.282 -1.551 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.283 -0.933 -1.633 0.00 0.00 -0.043 A ATOM 12 C LIG 1 1.609 -1.946 -0.724 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.603 -1.742 0.239 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 4.223 -0.466 1.312 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 5.017 0.714 1.427 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 6.227 0.656 0.496 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 6.955 1.889 0.585 0.00 0.00 -0.486 OA BRANCH 17 23 ATOM 18 C LIG 1 12.551 1.027 1.134 0.00 0.00 +0.044 C ATOM 19 C LIG 1 11.080 1.268 0.968 0.00 0.00 -0.047 A ATOM 20 C LIG 1 10.459 1.099 -0.277 0.00 0.00 +0.027 A ATOM 21 C LIG 1 9.082 1.313 -0.419 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 8.401 1.149 -1.998 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 8.305 1.667 0.690 0.00 0.00 +0.157 A ATOM 24 C LIG 1 8.930 1.858 1.929 0.00 0.00 +0.084 A ATOM 25 CL LIG 1 8.032 2.348 3.323 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 10.306 1.652 2.068 0.00 0.00 +0.027 A ENDBRANCH 17 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -1.595 0.024 -1.247 0.00 0.00 +0.221 C ATOM 28 N LIG 1 -2.290 -0.107 -0.044 0.00 0.00 -0.294 N ATOM 29 O LIG 1 -1.325 1.133 -1.720 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 -2.379 1.063 0.814 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -1.135 1.765 1.303 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -2.003 1.031 2.274 0.00 0.00 +0.024 C ENDBRANCH 28 30 BRANCH 28 33 ATOM 33 C LIG 1 -2.811 -1.378 0.489 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -4.166 -1.272 1.159 0.00 0.00 -0.012 A ATOM 35 C LIG 1 -4.438 -1.840 2.414 0.00 0.00 +0.046 A ATOM 36 CL LIG 1 -3.244 -2.702 3.319 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 -5.712 -1.734 2.981 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -6.734 -1.074 2.300 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -6.500 -0.516 1.038 0.00 0.00 -0.033 A ATOM 40 C LIG 1 -5.220 -0.629 0.475 0.00 0.00 +0.011 A BRANCH 39 41 ATOM 41 C LIG 1 -7.613 0.196 0.300 0.00 0.00 +0.116 C BRANCH 41 42 ATOM 42 N LIG 1 -8.050 1.384 1.034 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 -7.250 2.005 1.157 0.00 0.00 +0.123 HD BRANCH 42 44 ATOM 44 C LIG 1 -9.151 2.084 0.369 0.00 0.00 +0.054 C ATOM 45 C LIG 1 -10.012 2.997 1.198 0.00 0.00 +0.020 C ATOM 46 C LIG 1 -10.568 1.700 0.684 0.00 0.00 +0.020 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 2 27 TORSDOF 13