REMARK Name = BDB029730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.635 1.609 -0.340 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.183 0.523 0.431 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.172 0.524 0.300 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.368 -0.206 0.776 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.445 0.664 0.192 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.919 1.735 -0.585 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.496 2.620 -1.195 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.488 1.600 -0.467 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.610 2.283 -0.855 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.836 0.456 0.448 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -4.823 1.114 -0.303 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -6.156 0.873 -0.022 0.00 0.00 +0.174 A ATOM 13 O LIG 1 -7.215 1.429 -0.670 0.00 0.00 -0.395 OA ATOM 14 C LIG 1 -8.296 0.815 0.044 0.00 0.00 +0.589 C ATOM 15 O LIG 1 -7.894 -0.086 1.087 0.00 0.00 -0.395 OA ATOM 16 F LIG 1 -9.064 1.789 0.591 0.00 0.00 -0.125 F ATOM 17 F LIG 1 -9.066 0.132 -0.839 0.00 0.00 -0.125 F ATOM 18 C LIG 1 -6.544 0.012 0.973 0.00 0.00 +0.173 A ATOM 19 C LIG 1 -5.620 -0.653 1.741 0.00 0.00 +0.051 A ATOM 20 C LIG 1 -4.262 -0.425 1.473 0.00 0.00 +0.027 A ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 -1.436 -1.639 0.272 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.450 -1.938 -1.103 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -1.516 -3.261 -1.547 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.572 -4.299 -0.623 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -1.650 -5.928 -1.168 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -1.562 -4.027 0.743 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.494 -2.704 1.188 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 31 ATOM 28 C LIG 1 5.563 2.948 -0.768 0.00 0.00 +0.321 A ATOM 29 N LIG 1 5.316 1.692 -1.167 0.00 0.00 -0.159 NA ATOM 30 C LIG 1 4.040 1.271 -1.041 0.00 0.00 +0.231 A ATOM 31 C LIG 1 3.021 2.037 -0.503 0.00 0.00 +0.097 A ATOM 32 C LIG 1 3.398 3.317 -0.155 0.00 0.00 +0.133 A ATOM 33 N LIG 1 4.658 3.791 -0.258 0.00 0.00 -0.202 NA BRANCH 28 35 ATOM 34 C LIG 1 7.750 2.584 -1.500 0.00 0.00 +0.280 C ATOM 35 O LIG 1 6.840 3.458 -0.849 0.00 0.00 -0.466 OA ENDBRANCH 28 35 BRANCH 30 36 ATOM 36 O LIG 1 3.728 -0.010 -1.457 0.00 0.00 -0.479 OA ATOM 37 C LIG 1 4.782 -0.654 -2.166 0.00 0.00 +0.279 C ENDBRANCH 30 36 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 2.007 -0.320 1.293 0.00 0.00 +0.083 C ATOM 39 C LIG 1 2.121 -1.757 0.788 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.558 -0.279 2.755 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6