REMARK Name = BDB038828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.122 -1.397 -0.449 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -2.990 -0.832 0.505 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -4.322 -1.294 0.578 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -4.813 -2.298 -0.281 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -3.911 -2.847 -1.213 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -2.585 -2.408 -1.296 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.536 0.224 1.435 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -2.485 1.593 1.041 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -1.967 2.488 2.005 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -1.840 3.789 1.694 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.557 2.096 3.281 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -1.637 0.761 3.649 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -2.119 -0.168 2.729 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -2.927 2.097 -0.415 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -4.362 1.767 -0.943 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -4.315 3.104 -1.708 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -3.331 3.593 -0.627 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 2 7 BRANCH 4 18 ATOM 18 C LIG 1 -6.266 -2.826 -0.213 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -7.160 -2.029 0.761 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -6.195 -4.292 0.271 0.00 0.00 +0.027 C BRANCH 18 21 ATOM 21 C LIG 1 -6.957 -2.742 -1.599 0.00 0.00 +0.315 C ATOM 22 O LIG 1 -6.553 -2.086 -2.549 0.00 0.00 -0.250 OA BRANCH 21 23 ATOM 23 O LIG 1 -8.116 -3.441 -1.700 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 -8.412 -3.898 -0.894 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 4 18 BRANCH 1 25 ATOM 25 O LIG 1 -0.827 -0.947 -0.440 0.00 0.00 -0.488 OA BRANCH 25 28 ATOM 26 C LIG 1 1.957 -0.132 -0.760 0.00 0.00 +0.077 C ATOM 27 C LIG 1 0.804 0.274 -1.684 0.00 0.00 +0.066 C ATOM 28 C LIG 1 -0.124 -0.938 -1.684 0.00 0.00 +0.175 C ATOM 29 C LIG 1 0.865 -2.098 -1.742 0.00 0.00 +0.046 C ATOM 30 C LIG 1 2.020 -1.668 -0.836 0.00 0.00 +0.026 C BRANCH 26 32 ATOM 31 C LIG 1 4.346 0.375 -0.366 0.00 0.00 +0.230 C ATOM 32 N LIG 1 3.205 0.508 -1.133 0.00 0.00 -0.311 N ATOM 33 H LIG 1 3.201 1.192 -1.899 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 4.384 -0.316 0.649 0.00 0.00 -0.274 OA BRANCH 31 37 ATOM 35 C LIG 1 4.852 3.072 0.576 0.00 0.00 +0.105 C ATOM 36 N LIG 1 5.952 2.307 -0.002 0.00 0.00 -0.294 NA ATOM 37 C LIG 1 5.552 1.188 -0.895 0.00 0.00 +0.143 C ATOM 38 C LIG 1 6.802 0.289 -0.952 0.00 0.00 +0.036 C ATOM 39 C LIG 1 7.741 0.794 0.173 0.00 0.00 -0.020 C ATOM 40 C LIG 1 8.915 1.585 -0.437 0.00 0.00 +0.012 C ATOM 41 C LIG 1 8.296 -0.360 1.014 0.00 0.00 +0.012 C ATOM 42 C LIG 1 6.835 1.714 1.014 0.00 0.00 +0.091 C ENDBRANCH 31 37 ENDBRANCH 26 32 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 9