REMARK Name = BDB054758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.731 -1.473 -0.637 0.00 0.00 +0.167 C ATOM 2 N LIG 1 -2.920 -1.458 0.248 0.00 0.00 -0.285 N ATOM 3 C LIG 1 -3.681 -0.327 0.537 0.00 0.00 +0.221 C ATOM 4 O LIG 1 -4.695 -0.394 1.236 0.00 0.00 -0.275 OA ATOM 5 C LIG 1 -3.326 -2.733 0.830 0.00 0.00 +0.144 C ATOM 6 C LIG 1 -3.492 -3.756 -0.266 0.00 0.00 -0.027 A ATOM 7 C LIG 1 -2.513 -3.817 -1.272 0.00 0.00 -0.040 A ATOM 8 C LIG 1 -2.609 -4.776 -2.284 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -3.691 -5.656 -2.306 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -4.669 -5.591 -1.313 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -4.569 -4.647 -0.291 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -1.343 -2.877 -1.168 0.00 0.00 +0.067 C ENDROOT BRANCH 1 14 ATOM 13 O LIG 1 -0.458 -0.745 1.302 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.489 -0.887 0.083 0.00 0.00 +0.238 C ATOM 15 N LIG 1 0.535 -0.563 -0.799 0.00 0.00 -0.284 N ATOM 16 H LIG 1 0.365 -0.713 -1.786 0.00 0.00 +0.155 HD BRANCH 15 17 ATOM 17 C LIG 1 1.795 -0.012 -0.483 0.00 0.00 +0.034 A ATOM 18 C LIG 1 2.219 0.295 0.805 0.00 0.00 +0.025 A ATOM 19 C LIG 1 3.491 0.846 1.028 0.00 0.00 +0.025 A ATOM 20 C LIG 1 4.378 1.105 -0.024 0.00 0.00 +0.037 A ATOM 21 C LIG 1 3.942 0.782 -1.317 0.00 0.00 +0.025 A ATOM 22 C LIG 1 2.669 0.236 -1.544 0.00 0.00 +0.025 A BRANCH 20 23 ATOM 23 N LIG 1 5.690 1.648 0.209 0.00 0.00 -0.267 N ATOM 24 C LIG 1 5.970 2.477 1.312 0.00 0.00 +0.246 C ATOM 25 O LIG 1 5.153 2.841 2.161 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 7.442 2.918 1.463 0.00 0.00 +0.256 C ATOM 27 O LIG 1 8.314 2.826 0.350 0.00 0.00 -0.369 OA ATOM 28 C LIG 1 8.122 1.581 -0.311 0.00 0.00 +0.180 C ATOM 29 C LIG 1 6.698 1.528 -0.849 0.00 0.00 +0.142 C ENDBRANCH 20 23 ENDBRANCH 15 17 ENDBRANCH 1 14 BRANCH 3 30 ATOM 30 C LIG 1 -3.244 0.994 -0.094 0.00 0.00 +0.131 C BRANCH 30 31 ATOM 31 C LIG 1 -3.807 2.221 0.588 0.00 0.00 -0.039 A ATOM 32 C LIG 1 -3.152 2.771 1.700 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -3.670 3.899 2.339 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -4.848 4.478 1.873 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -5.487 5.870 2.659 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -5.516 3.936 0.777 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -4.998 2.807 0.137 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 3 30 TORSDOF 5