REMARK Name = BDB062015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.836 2.052 0.159 0.00 0.00 +0.178 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.423 2.214 0.306 0.00 0.00 -0.376 OA BRANCH 2 3 ATOM 3 C LIG 1 -0.297 1.529 -0.720 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 C LIG 1 -1.803 1.725 -0.512 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 O LIG 1 -2.299 1.269 0.751 0.00 0.00 -0.366 OA BRANCH 5 6 ATOM 6 C LIG 1 -2.173 -0.123 0.985 0.00 0.00 +0.280 C BRANCH 6 7 ATOM 7 C LIG 1 -2.900 -1.076 0.039 0.00 0.00 +0.333 C ATOM 8 O LIG 1 -2.434 -2.138 -0.356 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 -4.134 -0.601 -0.278 0.00 0.00 -0.458 OA BRANCH 9 10 ATOM 10 C LIG 1 -4.885 -1.454 -1.148 0.00 0.00 +0.267 C BRANCH 10 18 ATOM 11 C LIG 1 -7.614 -2.080 3.654 0.00 0.00 +0.020 C ATOM 12 C LIG 1 -8.488 -1.419 2.886 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -8.319 -0.636 1.641 0.00 0.00 +0.089 C ATOM 14 C LIG 1 -9.624 -1.031 0.993 0.00 0.00 +0.189 C ATOM 15 C LIG 1 -9.829 -0.163 -0.237 0.00 0.00 +0.057 C ATOM 16 C LIG 1 -8.703 -0.477 -1.280 0.00 0.00 -0.003 C ATOM 17 C LIG 1 -7.315 -0.730 -0.624 0.00 0.00 -0.038 C ATOM 18 C LIG 1 -6.165 -0.744 -1.543 0.00 0.00 -0.011 C ATOM 19 C LIG 1 -6.265 -0.172 -2.761 0.00 0.00 -0.020 C ATOM 20 C LIG 1 -7.479 0.539 -3.284 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -8.574 0.730 -2.235 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -9.134 -1.741 -2.070 0.00 0.00 +0.016 C ATOM 23 O LIG 1 -10.581 -0.898 2.035 0.00 0.00 -0.457 OA ATOM 24 C LIG 1 -7.169 -0.854 0.716 0.00 0.00 -0.011 C ATOM 25 C LIG 1 -9.957 -1.357 3.173 0.00 0.00 +0.336 C ATOM 26 O LIG 1 -10.503 -1.635 4.223 0.00 0.00 -0.245 OA ENDBRANCH 10 18 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C LIG 1 2.537 2.732 1.335 0.00 0.00 +0.132 C BRANCH 27 28 ATOM 28 N LIG 1 3.977 2.808 1.181 0.00 0.00 -0.309 N ATOM 29 H LIG 1 4.395 3.720 1.031 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 4.785 1.698 1.295 0.00 0.00 +0.247 C ATOM 31 O LIG 1 4.336 0.571 1.482 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 6.256 1.898 1.175 0.00 0.00 +0.072 A ATOM 33 C LIG 1 6.838 3.130 0.877 0.00 0.00 +0.135 A ATOM 34 F LIG 1 6.086 4.226 0.685 0.00 0.00 -0.205 F ATOM 35 C LIG 1 8.220 3.262 0.772 0.00 0.00 +0.039 A ATOM 36 C LIG 1 9.043 2.151 0.960 0.00 0.00 +0.007 A ATOM 37 C LIG 1 8.488 0.897 1.250 0.00 0.00 -0.041 A ATOM 38 C LIG 1 7.093 0.785 1.368 0.00 0.00 +0.020 A BRANCH 37 39 ATOM 39 C LIG 1 9.376 -0.308 1.466 0.00 0.00 +0.093 C BRANCH 39 40 ATOM 40 C LIG 1 10.295 -0.592 0.285 0.00 0.00 +0.074 A ATOM 41 C LIG 1 9.778 -1.311 -0.909 0.00 0.00 +0.011 A ATOM 42 C LIG 1 10.669 -1.516 -1.961 0.00 0.00 +0.050 A ATOM 43 C LIG 1 10.262 -2.183 -3.123 0.00 0.00 +0.014 A ATOM 44 C LIG 1 8.953 -2.648 -3.232 0.00 0.00 +0.001 A ATOM 45 C LIG 1 8.057 -2.447 -2.184 0.00 0.00 +0.001 A ATOM 46 C LIG 1 12.051 -1.025 -1.840 0.00 0.00 +0.272 A ATOM 47 O LIG 1 12.867 -1.181 -2.741 0.00 0.00 -0.266 OA ATOM 48 N LIG 1 12.365 -0.389 -0.665 0.00 0.00 -0.242 N ATOM 49 H LIG 1 13.316 -0.046 -0.563 0.00 0.00 +0.192 HD ATOM 50 C LIG 1 8.465 -1.782 -1.023 0.00 0.00 +0.010 A ATOM 51 N LIG 1 11.522 -0.165 0.377 0.00 0.00 -0.175 NA ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 30 32 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 14