REMARK Name = BDB017941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.203 0.550 0.183 0.00 0.00 +0.194 C ATOM 2 N LIG 1 1.391 -0.402 -0.944 0.00 0.00 -0.254 N ATOM 3 C LIG 1 0.216 -1.044 -1.282 0.00 0.00 +0.250 C ATOM 4 O LIG 1 0.075 -1.881 -2.156 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.854 -0.477 -0.473 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -2.212 -0.753 -0.533 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -3.085 -0.012 0.283 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -2.525 0.982 1.122 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -1.150 1.232 1.146 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.674 2.196 1.943 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.301 0.489 0.355 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 1.735 1.942 -0.184 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.914 2.455 0.390 0.00 0.00 +0.010 A ATOM 14 C LIG 1 3.408 3.714 0.033 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.735 4.479 -0.915 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 3.347 6.023 -1.357 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.576 3.994 -1.510 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.080 2.737 -1.149 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 1.562 0.385 2.595 0.00 0.00 +0.197 C ATOM 20 O LIG 1 1.879 -0.059 1.286 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 -4.592 -0.281 0.279 0.00 0.00 +0.091 C ATOM 22 C LIG 1 -5.168 -0.304 -1.144 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 -4.855 -1.624 0.975 0.00 0.00 +0.025 C ATOM 24 C LIG 1 -4.563 -1.743 2.501 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -5.744 -2.731 2.576 0.00 0.00 +0.001 C ATOM 26 C LIG 1 -6.318 -2.030 1.328 0.00 0.00 +0.007 C ENDBRANCH 21 23 BRANCH 21 27 ATOM 27 O LIG 1 -5.255 0.766 0.995 0.00 0.00 -0.384 OA ATOM 28 H LIG 1 -6.208 0.705 0.813 0.00 0.00 +0.211 HD ENDBRANCH 21 27 ENDBRANCH 7 21 BRANCH 2 29 ATOM 29 C LIG 1 2.649 -0.726 -1.636 0.00 0.00 +0.120 C BRANCH 29 30 ATOM 30 C LIG 1 3.804 -1.054 -0.692 0.00 0.00 -0.026 A ATOM 31 C LIG 1 4.943 -0.245 -0.553 0.00 0.00 +0.007 A ATOM 32 C LIG 1 5.969 -0.598 0.329 0.00 0.00 +0.020 A ATOM 33 C LIG 1 5.870 -1.765 1.081 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 7.133 -2.192 2.169 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 4.755 -2.587 0.957 0.00 0.00 +0.020 A ATOM 36 C LIG 1 3.731 -2.234 0.075 0.00 0.00 +0.007 A ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 2.996 0.231 -2.785 0.00 0.00 +0.147 C BRANCH 37 38 ATOM 38 C LIG 1 1.950 0.515 -3.835 0.00 0.00 +0.307 C ATOM 39 O LIG 1 1.933 1.582 -4.441 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 1.085 -0.460 -4.156 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 1.008 -1.250 -3.575 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 2 29 TORSDOF 10