REMARK Name = BDB016623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.075 1.253 -0.065 0.00 0.00 -0.276 NA ATOM 2 C LIG 1 -1.470 -0.171 -0.084 0.00 0.00 +0.135 C ATOM 3 C LIG 1 -2.451 -0.567 0.994 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.605 -1.086 0.400 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.681 -1.537 1.133 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.580 -1.454 2.523 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.430 -0.930 3.141 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.890 -1.998 3.499 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.486 -1.066 -0.982 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.178 -1.396 -1.639 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.353 -0.478 2.374 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.254 -0.555 -1.380 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.873 -0.452 -2.536 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.109 -0.890 0.004 0.00 0.00 +0.082 C ATOM 15 C LIG 1 0.803 -0.007 -0.875 0.00 0.00 +0.141 C ATOM 16 N LIG 1 2.176 -0.052 -0.419 0.00 0.00 -0.227 N ATOM 17 C LIG 1 2.697 0.840 0.474 0.00 0.00 +0.221 A ATOM 18 C LIG 1 3.924 0.326 0.788 0.00 0.00 +0.063 A ATOM 19 C LIG 1 4.100 -0.861 -0.021 0.00 0.00 +0.097 A ATOM 20 C LIG 1 5.279 -1.617 0.059 0.00 0.00 +0.045 A ATOM 21 C LIG 1 6.220 -1.088 0.973 0.00 0.00 +0.061 A ATOM 22 C LIG 1 5.996 0.089 1.771 0.00 0.00 +0.016 A ATOM 23 C LIG 1 4.821 0.864 1.704 0.00 0.00 +0.016 A ATOM 24 O LIG 1 2.002 1.897 0.888 0.00 0.00 -0.474 OA ATOM 25 C LIG 1 1.150 2.442 -0.129 0.00 0.00 +0.251 C ATOM 26 N LIG 1 3.006 -1.049 -0.780 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 0.193 1.417 -0.781 0.00 0.00 +0.121 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -0.110 -2.386 -0.273 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.206 -3.280 0.808 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.281 -2.789 2.056 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.226 -4.662 0.613 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.357 -5.734 1.953 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.146 -5.183 -0.675 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.048 -4.316 -1.762 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.031 -2.931 -1.563 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 21 36 ATOM 36 C LIG 1 7.496 -1.824 1.114 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.563 -3.035 1.213 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.571 -1.010 1.075 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.374 -0.086 0.828 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 21 36 BRANCH 1 40 ATOM 40 C LIG 1 -2.078 2.308 0.020 0.00 0.00 +0.092 C BRANCH 40 42 ATOM 41 C LIG 1 -1.348 4.298 -1.474 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -2.456 3.283 -1.146 0.00 0.00 -0.025 C ATOM 43 C LIG 1 -2.862 2.547 -2.428 0.00 0.00 +0.012 C ATOM 44 C LIG 1 -3.685 4.100 -0.670 0.00 0.00 +0.012 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 5