REMARK Name = BDB018055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.175 0.298 0.481 0.00 0.00 -0.269 N ATOM 2 C LIG 1 1.439 1.036 -0.451 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.774 1.403 -1.568 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.089 1.382 0.139 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.056 0.868 -0.758 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.950 0.065 0.218 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.838 -0.954 -0.454 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.176 -0.639 -0.202 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.222 -1.388 -0.697 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.893 -2.496 -1.479 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.554 -2.831 -1.745 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.153 -3.475 -2.127 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.264 0.489 0.600 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.119 0.907 0.938 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.511 -2.056 -1.228 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -0.937 -0.505 1.135 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -3.004 0.978 0.935 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.792 1.947 1.650 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.011 0.575 1.435 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.449 0.154 1.722 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.754 1.901 -1.629 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.180 1.532 -2.917 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.951 0.281 -3.347 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.842 2.434 -3.752 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -3.365 1.955 -5.321 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -3.094 3.731 -3.313 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.685 4.117 -2.038 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -2.023 3.211 -1.202 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 6.149 -1.155 0.034 0.00 0.00 +0.101 A ATOM 30 C LIG 1 5.514 -0.528 -1.038 0.00 0.00 +0.146 A ATOM 31 C LIG 1 4.196 -0.070 -0.900 0.00 0.00 +0.070 A ATOM 32 C LIG 1 3.510 -0.174 0.321 0.00 0.00 +0.040 A ATOM 33 C LIG 1 4.188 -0.773 1.398 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.493 -1.263 1.261 0.00 0.00 +0.020 A BRANCH 29 36 ATOM 35 O LIG 1 8.454 -0.993 -0.520 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.529 -1.664 -0.103 0.00 0.00 +0.340 C BRANCH 36 37 ATOM 37 O LIG 1 7.639 -2.952 0.285 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 6.788 -3.402 0.447 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 29 36 BRANCH 30 39 ATOM 39 O LIG 1 6.145 -0.455 -2.251 0.00 0.00 -0.405 OA BRANCH 39 40 ATOM 40 C LIG 1 6.507 0.884 -2.583 0.00 0.00 +0.575 C ATOM 41 F LIG 1 6.974 1.565 -1.514 0.00 0.00 -0.133 F ATOM 42 F LIG 1 5.441 1.540 -3.090 0.00 0.00 -0.133 F ATOM 43 F LIG 1 7.468 0.856 -3.532 0.00 0.00 -0.133 F ENDBRANCH 39 40 ENDBRANCH 30 39 ENDBRANCH 1 32 BRANCH 16 44 ATOM 44 C LIG 1 -1.363 -1.350 2.241 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 -2.134 -0.701 3.349 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -2.619 -1.556 4.497 0.00 0.00 +0.005 C ATOM 47 C LIG 1 -3.609 -0.967 3.537 0.00 0.00 +0.005 C ENDBRANCH 44 45 ENDBRANCH 16 44 TORSDOF 8