REMARK Name = BDB019328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.704 1.697 0.272 0.00 0.00 +0.048 C ATOM 2 C LIG 1 4.151 0.340 -0.105 0.00 0.00 +0.004 A ATOM 3 C LIG 1 2.760 0.037 0.136 0.00 0.00 +0.142 A ATOM 4 N LIG 1 2.280 -1.223 -0.265 0.00 0.00 -0.303 N ATOM 5 C LIG 1 0.969 -1.221 0.074 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.180 -2.126 -0.033 0.00 0.00 +0.075 C ATOM 7 C LIG 1 -1.305 -1.288 0.719 0.00 0.00 +0.073 C ATOM 8 N LIG 1 -2.498 -1.043 -0.118 0.00 0.00 -0.281 NA ATOM 9 C LIG 1 -2.872 0.385 0.100 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.786 0.930 -0.973 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -4.963 1.401 -0.387 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.985 1.966 -1.121 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.801 2.049 -2.501 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.627 1.575 -3.112 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -7.040 2.742 -3.477 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -4.933 1.203 0.986 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -5.670 1.446 1.632 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.606 1.005 -2.345 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -1.510 1.110 0.199 0.00 0.00 +0.066 C ATOM 20 C LIG 1 -3.747 0.596 1.388 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -3.468 0.288 2.537 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -0.689 0.143 1.058 0.00 0.00 +0.067 C ATOM 23 C LIG 1 0.713 -0.015 0.644 0.00 0.00 +0.069 A ATOM 24 C LIG 1 3.059 -2.194 -0.868 0.00 0.00 +0.094 A ATOM 25 C LIG 1 4.357 -1.932 -1.084 0.00 0.00 +0.031 A ATOM 26 N LIG 1 1.807 0.773 0.702 0.00 0.00 -0.232 NA ATOM 27 C LIG 1 4.908 -0.636 -0.679 0.00 0.00 +0.045 A ENDROOT BRANCH 19 28 ATOM 28 C LIG 1 -1.539 2.558 0.656 0.00 0.00 -0.001 A ATOM 29 C LIG 1 -1.556 3.580 -0.301 0.00 0.00 +0.164 A ATOM 30 F LIG 1 -1.533 3.276 -1.608 0.00 0.00 -0.202 F ATOM 31 C LIG 1 -1.607 4.903 0.116 0.00 0.00 +0.165 A ATOM 32 CL LIG 1 -1.650 6.198 -1.010 0.00 0.00 -0.059 Cl ATOM 33 N LIG 1 -1.645 5.291 1.410 0.00 0.00 -0.241 NA ATOM 34 C LIG 1 -1.618 4.299 2.323 0.00 0.00 +0.113 A ATOM 35 C LIG 1 -1.569 2.946 2.002 0.00 0.00 +0.026 A ENDBRANCH 19 28 BRANCH 27 36 ATOM 36 C LIG 1 6.361 -0.403 -0.942 0.00 0.00 +0.247 C ATOM 37 N LIG 1 7.245 -0.697 0.089 0.00 0.00 -0.304 N ATOM 38 C LIG 1 8.644 -0.347 -0.089 0.00 0.00 +0.132 C ATOM 39 C LIG 1 6.847 -1.068 1.441 0.00 0.00 +0.132 C ATOM 40 O LIG 1 6.705 0.010 -2.047 0.00 0.00 -0.270 OA ENDBRANCH 27 36 BRANCH 8 41 ATOM 41 C LIG 1 -3.581 -2.002 0.110 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -3.217 -3.341 -0.464 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.671 -4.449 0.404 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -4.069 -4.543 -0.137 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 8 41 TORSDOF 4