REMARK Name = BDB023294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.871 -2.190 -1.138 0.00 0.00 +0.075 S ATOM 2 O LIG 1 -1.896 -3.169 -0.076 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -2.120 -2.571 -2.513 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 10 ATOM 4 C LIG 1 -4.697 1.303 -0.256 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -5.159 -0.017 0.007 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -4.317 -1.125 -0.297 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -4.850 -2.427 -0.095 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -6.115 -2.642 0.454 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -6.889 -1.562 0.831 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -3.001 -0.857 -0.776 0.00 0.00 +0.116 A ATOM 11 C LIG 1 -2.550 0.456 -0.964 0.00 0.00 +0.031 A ATOM 12 C LIG 1 -6.412 -0.271 0.617 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.388 1.527 -0.685 0.00 0.00 +0.026 A BRANCH 4 16 ATOM 14 C LIG 1 -7.362 1.808 -1.600 0.00 0.00 +0.109 C ATOM 15 C LIG 1 -6.688 2.767 -0.653 0.00 0.00 +0.214 C ATOM 16 N LIG 1 -5.482 2.460 -0.079 0.00 0.00 -0.285 N ATOM 17 H LIG 1 -5.011 3.303 0.229 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 -7.190 3.868 -0.415 0.00 0.00 -0.276 OA ENDBRANCH 4 16 ENDBRANCH 1 10 BRANCH 1 19 ATOM 19 N LIG 1 -0.344 -1.535 -1.158 0.00 0.00 -0.179 N ATOM 20 H LIG 1 0.121 -1.659 -2.049 0.00 0.00 +0.177 HD ATOM 21 C LIG 1 0.323 -1.094 -0.009 0.00 0.00 +0.298 C ATOM 22 O LIG 1 -0.270 -0.864 1.035 0.00 0.00 -0.265 OA BRANCH 21 23 ATOM 23 C LIG 1 1.744 -0.885 -0.209 0.00 0.00 +0.192 A ATOM 24 O LIG 1 2.444 -0.275 0.802 0.00 0.00 -0.450 OA ATOM 25 C LIG 1 3.742 -0.179 0.411 0.00 0.00 +0.140 A ATOM 26 C LIG 1 3.901 -0.721 -0.853 0.00 0.00 +0.056 A ATOM 27 C LIG 1 5.184 -0.700 -1.412 0.00 0.00 +0.136 A ATOM 28 C LIG 1 6.249 -0.147 -0.694 0.00 0.00 +0.062 A ATOM 29 C LIG 1 6.063 0.386 0.591 0.00 0.00 +0.036 A ATOM 30 F LIG 1 5.401 -1.202 -2.635 0.00 0.00 -0.205 F ATOM 31 C LIG 1 4.777 0.382 1.159 0.00 0.00 +0.070 A ATOM 32 C LIG 1 2.615 -1.176 -1.248 0.00 0.00 +0.066 A BRANCH 29 33 ATOM 33 N LIG 1 7.150 0.952 1.294 0.00 0.00 -0.330 N ATOM 34 C LIG 1 8.544 0.642 1.137 0.00 0.00 +0.106 C ATOM 35 C LIG 1 8.766 1.362 2.471 0.00 0.00 +0.038 C ATOM 36 C LIG 1 7.276 1.107 2.717 0.00 0.00 +0.106 C ENDBRANCH 29 33 ENDBRANCH 21 23 ENDBRANCH 1 19 TORSDOF 5