REMARK Name = BDB031449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.469 -1.032 -0.233 0.00 0.00 +0.121 C ATOM 2 N LIG 1 -1.948 0.180 0.496 0.00 0.00 -0.275 N ATOM 3 C LIG 1 -0.927 0.873 1.112 0.00 0.00 +0.248 C ATOM 4 O LIG 1 -0.999 1.827 1.862 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.327 0.307 0.623 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.614 0.778 0.857 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.684 0.168 0.186 0.00 0.00 -0.012 A ATOM 8 C LIG 1 2.377 -0.879 -0.723 0.00 0.00 +0.045 A ATOM 9 C LIG 1 1.067 -1.319 -0.934 0.00 0.00 +0.130 A ATOM 10 F LIG 1 0.845 -2.285 -1.832 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.028 -0.742 -0.238 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -1.751 -2.330 0.589 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -1.156 -3.564 0.251 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.388 -4.732 0.989 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.214 -4.695 2.103 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.499 -6.125 3.013 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.797 -3.496 2.488 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.561 -2.331 1.746 0.00 0.00 +0.007 A ENDBRANCH 1 12 BRANCH 1 21 ATOM 19 C LIG 1 -4.341 -1.089 -2.966 0.00 0.00 +0.010 C ATOM 20 C LIG 1 -3.341 -1.690 -2.038 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -2.017 -1.019 -1.686 0.00 0.00 +0.099 C ATOM 22 C LIG 1 -2.061 -2.225 -2.612 0.00 0.00 +0.044 C BRANCH 21 23 ATOM 23 O LIG 1 -1.736 0.214 -2.404 0.00 0.00 -0.385 OA ATOM 24 H LIG 1 -0.898 0.151 -2.893 0.00 0.00 +0.210 HD ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 7 25 ATOM 25 C LIG 1 4.149 0.603 0.360 0.00 0.00 +0.101 C ATOM 26 C LIG 1 4.609 1.347 -0.901 0.00 0.00 +0.048 C BRANCH 25 27 ATOM 27 O LIG 1 4.901 -0.620 0.453 0.00 0.00 -0.383 OA ATOM 28 H LIG 1 4.642 -1.048 1.286 0.00 0.00 +0.211 HD ENDBRANCH 25 27 BRANCH 25 29 ATOM 29 C LIG 1 4.419 1.474 1.643 0.00 0.00 +0.123 C BRANCH 29 30 ATOM 30 N LIG 1 5.780 2.030 1.847 0.00 0.00 -0.305 NA ATOM 31 C LIG 1 5.790 2.906 3.024 0.00 0.00 +0.104 C ATOM 32 C LIG 1 6.806 0.998 1.992 0.00 0.00 +0.104 C ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 7 25 BRANCH 2 33 ATOM 33 C LIG 1 -3.337 0.631 0.549 0.00 0.00 +0.164 C BRANCH 33 34 ATOM 34 C LIG 1 -3.753 1.704 -0.440 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -5.004 1.582 -0.961 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -5.424 2.540 -1.825 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -4.667 3.639 -2.184 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -5.270 4.810 -3.284 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -3.406 3.776 -1.624 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -2.946 2.804 -0.735 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 9