REMARK Name = BDB030709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.738 0.296 -0.690 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -3.440 0.854 0.577 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -2.112 1.003 0.990 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -1.061 0.597 0.148 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -1.353 0.041 -1.104 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -2.681 -0.108 -1.515 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -8.185 -0.983 -3.528 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.870 -1.339 -3.002 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.828 -0.377 -3.422 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.464 0.707 -2.382 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -5.096 0.136 -1.063 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -5.554 -1.260 -0.847 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -6.921 -1.482 -1.530 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.283 0.761 0.578 0.00 0.00 -0.219 N ATOM 15 N LIG 1 0.596 1.334 1.761 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 1.915 1.375 1.878 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.469 0.794 0.769 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.444 0.399 -0.071 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 3.913 0.667 0.589 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.305 -0.197 -0.419 0.00 0.00 -0.310 N ATOM 21 H LIG 1 3.615 -0.765 -0.883 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.723 1.266 1.291 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 5.706 -0.469 -0.685 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 6.311 -1.407 0.358 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.730 -1.871 0.002 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.665 -0.787 -0.333 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 8.944 0.129 0.799 0.00 0.00 +0.112 C ATOM 28 C LIG 1 9.852 -0.473 1.885 0.00 0.00 +0.175 C ATOM 29 O LIG 1 11.091 -0.935 1.331 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 10.857 -1.896 0.294 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.960 -1.319 -0.816 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -4.553 1.245 1.346 0.00 0.00 -0.279 N ATOM 33 H LIG 1 -5.445 1.108 0.867 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -4.600 1.779 2.617 0.00 0.00 +0.270 C ATOM 35 O LIG 1 -3.636 1.995 3.335 0.00 0.00 -0.268 OA BRANCH 34 36 ATOM 36 C LIG 1 -6.000 2.082 3.066 0.00 0.00 +0.162 A ATOM 37 C LIG 1 -6.318 2.628 4.309 0.00 0.00 +0.161 A ATOM 38 CL LIG 1 -5.208 3.040 5.552 0.00 0.00 -0.060 Cl ATOM 39 N LIG 1 -7.601 2.893 4.680 0.00 0.00 -0.220 NA ATOM 40 C LIG 1 -8.545 2.603 3.764 0.00 0.00 +0.149 A ATOM 41 CL LIG 1 -10.153 2.949 4.233 0.00 0.00 -0.060 Cl ATOM 42 C LIG 1 -8.249 2.062 2.525 0.00 0.00 +0.151 A ATOM 43 N LIG 1 -6.978 1.784 2.142 0.00 0.00 -0.244 NA ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 9