REMARK Name = BDB017999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.019 0.096 -1.008 0.00 0.00 -0.268 N ATOM 2 C LIG 1 1.247 -0.919 -0.440 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.679 -1.726 0.384 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.195 -1.030 -0.943 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -1.115 -1.627 0.147 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.463 -0.915 -0.082 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.396 -0.968 1.106 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.576 -1.622 0.742 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.614 -1.830 1.625 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.444 -1.353 2.925 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.268 -0.687 3.311 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.704 -1.578 4.078 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.533 -1.990 -0.596 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.270 -2.459 -1.101 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.230 -0.487 2.395 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -2.042 0.467 -0.456 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -3.335 -1.606 -1.193 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -3.051 -1.775 -2.369 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.884 0.289 -1.358 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.066 1.482 -1.397 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.398 1.016 -1.951 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -1.169 -3.145 0.250 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.235 -3.741 1.522 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.245 -2.957 2.613 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.301 -5.127 1.674 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.393 -5.835 3.241 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.303 -5.950 0.552 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.244 -5.381 -0.719 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.179 -3.992 -0.869 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 6.229 0.370 -0.370 0.00 0.00 +0.063 A ATOM 31 C LIG 1 5.452 1.531 -0.383 0.00 0.00 +0.062 A ATOM 32 C LIG 1 4.063 1.442 -0.544 0.00 0.00 +0.142 A ATOM 33 C LIG 1 3.423 0.205 -0.749 0.00 0.00 +0.078 A ATOM 34 C LIG 1 4.216 -0.951 -0.706 0.00 0.00 +0.028 A ATOM 35 C LIG 1 5.603 -0.872 -0.521 0.00 0.00 +0.017 A BRANCH 30 36 ATOM 36 C LIG 1 7.706 0.398 -0.190 0.00 0.00 +0.339 C ATOM 37 O LIG 1 8.406 -0.603 -0.204 0.00 0.00 -0.245 OA BRANCH 36 39 ATOM 38 C LIG 1 9.556 1.776 0.170 0.00 0.00 +0.280 C ATOM 39 O LIG 1 8.143 1.669 -0.012 0.00 0.00 -0.464 OA ENDBRANCH 36 39 ENDBRANCH 30 36 BRANCH 32 40 ATOM 40 O LIG 1 3.361 2.621 -0.458 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 2.908 2.818 0.885 0.00 0.00 +0.277 C ENDBRANCH 32 40 ENDBRANCH 1 33 BRANCH 16 42 ATOM 42 C LIG 1 -3.126 1.290 -1.005 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -2.828 2.754 -0.845 0.00 0.00 +0.006 C ATOM 44 C LIG 1 -3.822 3.662 -0.152 0.00 0.00 -0.009 C ATOM 45 C LIG 1 -4.083 5.031 -0.681 0.00 0.00 +0.008 C ATOM 46 C LIG 1 -2.510 3.346 0.511 0.00 0.00 +0.008 C ENDBRANCH 42 43 ENDBRANCH 16 42 TORSDOF 7