REMARK Name = BDB009630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.251 -0.136 -0.968 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.743 -0.335 0.117 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.090 -0.886 -0.432 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.492 -0.298 -1.796 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.629 0.865 -2.316 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.935 2.200 -1.614 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.137 0.551 -2.127 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.679 0.970 -2.949 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.261 -1.212 1.279 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.040 -2.575 1.103 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.477 -3.353 2.177 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.614 -2.779 3.438 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.156 -3.736 4.760 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.318 -1.432 3.635 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.117 -0.652 2.561 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.231 -0.800 0.581 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.807 -1.983 1.075 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.840 -1.933 2.012 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.527 -3.395 2.605 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.318 -0.709 2.471 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.757 0.472 1.990 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.721 0.427 1.052 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.712 -0.155 -0.638 0.00 0.00 +0.090 C BRANCH 23 25 ATOM 24 C LIG 1 2.143 -2.232 -2.079 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.601 -0.826 -1.714 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.229 1.268 -0.267 0.00 0.00 +0.107 C BRANCH 26 27 ATOM 27 N LIG 1 3.571 1.306 0.351 0.00 0.00 -0.296 NA ATOM 28 C LIG 1 3.569 0.758 1.726 0.00 0.00 +0.112 C ATOM 29 C LIG 1 4.946 0.903 2.395 0.00 0.00 +0.175 C ATOM 30 O LIG 1 5.366 2.273 2.429 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 5.432 2.794 1.095 0.00 0.00 +0.175 C ATOM 32 C LIG 1 4.066 2.701 0.399 0.00 0.00 +0.112 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.870 1.040 -3.842 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -3.311 1.259 -4.212 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -3.953 2.282 -4.047 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -3.886 0.164 -4.742 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -4.805 0.445 -4.940 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9