REMARK Name = BDB047197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.835 -0.007 0.568 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.155 1.080 1.488 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -2.014 1.419 2.735 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -3.517 1.197 2.592 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -4.042 1.113 1.174 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.285 0.240 0.281 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.992 -0.217 -0.840 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -5.160 0.077 -1.082 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.252 0.556 1.970 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.247 0.195 1.041 0.00 0.00 -0.298 N ATOM 11 C LIG 1 1.391 0.803 -0.285 0.00 0.00 +0.111 C ATOM 12 C LIG 1 2.139 -0.097 -1.259 0.00 0.00 +0.063 C ATOM 13 C LIG 1 3.486 -0.535 -0.685 0.00 0.00 +0.178 C ATOM 14 C LIG 1 3.245 -1.231 0.654 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.497 -0.318 1.613 0.00 0.00 +0.111 C ATOM 16 O LIG 1 0.471 0.396 3.178 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 4.065 -1.446 -1.627 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 5.435 -1.591 -1.534 0.00 0.00 +0.215 A ATOM 19 N LIG 1 6.134 -0.860 -0.641 0.00 0.00 -0.217 NA ATOM 20 C LIG 1 7.477 -1.056 -0.594 0.00 0.00 +0.059 A ATOM 21 C LIG 1 8.129 -1.981 -1.408 0.00 0.00 +0.025 A ATOM 22 C LIG 1 7.381 -2.716 -2.322 0.00 0.00 +0.007 A ATOM 23 C LIG 1 6.008 -2.518 -2.389 0.00 0.00 +0.067 A BRANCH 20 24 ATOM 24 C LIG 1 8.256 -0.266 0.434 0.00 0.00 +0.133 C BRANCH 24 25 ATOM 25 N LIG 1 8.465 -1.027 1.668 0.00 0.00 -0.325 NA ATOM 26 H LIG 1 7.547 -1.308 2.015 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 8.853 -0.405 2.374 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 28 ATOM 28 C LIG 1 -3.368 -1.133 -1.802 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -3.760 -2.473 -1.895 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -3.153 -3.272 -2.877 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -2.205 -2.704 -3.713 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -1.840 -1.406 -3.655 0.00 0.00 -0.262 NA ATOM 33 C LIG 1 -2.452 -0.643 -2.719 0.00 0.00 +0.124 A BRANCH 29 34 ATOM 34 C LIG 1 -4.821 -3.045 -0.996 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -4.770 -4.410 -0.949 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -4.713 -2.646 0.299 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.082 -2.745 -1.398 0.00 0.00 -0.166 F ENDBRANCH 29 34 ENDBRANCH 7 28 BRANCH 1 38 ATOM 38 C LIG 1 -1.614 -1.488 1.008 0.00 0.00 +0.027 C BRANCH 38 40 ATOM 39 C LIG 1 -2.011 -3.412 2.580 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -2.262 -1.932 2.317 0.00 0.00 -0.001 C ENDBRANCH 38 40 ENDBRANCH 1 38 BRANCH 2 41 ATOM 41 O LIG 1 -0.726 2.306 0.814 0.00 0.00 -0.475 OA BRANCH 41 42 ATOM 42 C LIG 1 -1.641 3.146 0.262 0.00 0.00 +0.122 A ATOM 43 C LIG 1 -1.945 3.036 -1.091 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -2.822 3.943 -1.692 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -3.375 4.995 -0.949 0.00 0.00 +0.055 A ATOM 46 C LIG 1 -3.003 5.139 0.396 0.00 0.00 +0.016 A ATOM 47 C LIG 1 -2.127 4.228 0.992 0.00 0.00 +0.046 A BRANCH 45 48 ATOM 48 C LIG 1 -4.303 5.997 -1.593 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -4.897 5.533 -2.728 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -3.656 7.141 -1.952 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -5.318 6.384 -0.772 0.00 0.00 -0.166 F ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 12