REMARK Name = BDB049314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.131 -4.461 -1.085 0.00 0.00 +0.011 C ATOM 2 C LIG 1 -2.885 -3.330 -0.386 0.00 0.00 -0.031 C ATOM 3 C LIG 1 -2.997 -2.023 -1.216 0.00 0.00 +0.030 C ATOM 4 C LIG 1 -1.911 -1.349 -0.330 0.00 0.00 +0.039 C ATOM 5 C LIG 1 -2.012 0.111 0.109 0.00 0.00 +0.101 C ATOM 6 C LIG 1 -2.618 0.977 -1.003 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -3.760 1.616 -0.518 0.00 0.00 +0.039 A ATOM 8 C LIG 1 -4.528 2.472 -1.280 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -4.117 2.693 -2.592 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.969 2.069 -3.106 0.00 0.00 +0.020 A ATOM 11 CL LIG 1 -5.029 3.750 -3.600 0.00 0.00 -0.083 Cl ATOM 12 N LIG 1 -3.980 1.262 0.798 0.00 0.00 -0.284 N ATOM 13 H LIG 1 -4.743 1.581 1.376 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 -2.209 1.204 -2.309 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -3.020 0.376 1.261 0.00 0.00 +0.230 C ATOM 16 O LIG 1 -3.023 -0.099 2.385 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 -0.544 0.522 0.387 0.00 0.00 +0.069 C ATOM 18 C LIG 1 0.312 -0.584 -0.280 0.00 0.00 +0.150 C ATOM 19 N LIG 1 -0.591 -1.531 -0.979 0.00 0.00 -0.298 NA ATOM 20 H LIG 1 -0.565 -1.305 -1.980 0.00 0.00 +0.123 HD ATOM 21 C LIG 1 -2.049 -2.548 0.665 0.00 0.00 +0.030 C ATOM 22 C LIG 1 -4.229 -3.819 0.153 0.00 0.00 +0.011 C ENDROOT BRANCH 17 23 ATOM 23 C LIG 1 -0.146 0.783 1.832 0.00 0.00 -0.004 A ATOM 24 C LIG 1 0.059 2.104 2.264 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.095 3.108 1.385 0.00 0.00 -0.204 F ATOM 26 C LIG 1 0.427 2.390 3.579 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 0.688 4.016 4.082 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 0.594 1.355 4.495 0.00 0.00 +0.023 A ATOM 29 C LIG 1 0.385 0.037 4.091 0.00 0.00 +0.002 A ATOM 30 C LIG 1 0.017 -0.247 2.772 0.00 0.00 +0.007 A ENDBRANCH 17 23 BRANCH 18 31 ATOM 31 C LIG 1 1.300 0.034 -1.287 0.00 0.00 +0.231 C ATOM 32 N LIG 1 2.351 0.708 -0.700 0.00 0.00 -0.311 N ATOM 33 H LIG 1 2.454 0.668 0.306 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 1.137 -0.048 -2.503 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 3.394 1.356 -1.489 0.00 0.00 +0.073 C ATOM 36 C LIG 1 4.391 0.329 -2.038 0.00 0.00 +0.025 C ATOM 37 C LIG 1 5.195 -0.373 -0.941 0.00 0.00 +0.033 C ATOM 38 C LIG 1 5.397 0.478 0.315 0.00 0.00 +0.115 C ATOM 39 C LIG 1 5.408 1.967 -0.006 0.00 0.00 +0.033 C ATOM 40 C LIG 1 4.108 2.439 -0.662 0.00 0.00 +0.025 C BRANCH 38 41 ATOM 41 O LIG 1 6.627 0.132 0.940 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 6.625 -0.829 1.091 0.00 0.00 +0.210 HD ENDBRANCH 38 41 ENDBRANCH 32 35 ENDBRANCH 18 31 TORSDOF 4