REMARK Name = BDB036105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.130 0.987 -0.452 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.079 0.470 0.399 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.055 1.280 -0.425 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.697 0.472 -1.497 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.090 0.046 -1.006 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.115 -0.088 0.444 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 1.904 1.186 1.137 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.915 2.111 0.411 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.285 2.050 -0.942 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.785 -0.804 -0.795 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -2.874 0.128 -1.308 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -2.656 0.204 -2.642 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -3.327 -0.679 -3.396 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -4.157 -1.635 -2.939 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -4.388 -1.702 -1.609 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -4.076 -0.977 0.536 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.456 1.045 0.913 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.471 0.115 1.274 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -3.869 0.214 2.537 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.188 1.268 3.393 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.123 2.215 2.994 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.425 3.230 3.814 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.762 2.115 1.766 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.259 0.053 -0.477 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.228 0.989 -0.342 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -5.954 1.838 -1.188 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.682 -0.885 0.587 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.970 -2.294 0.064 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.875 -0.326 1.366 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -7.469 -0.479 -2.899 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.094 0.177 -1.677 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.199 -0.906 0.997 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 4.652 -0.371 0.933 0.00 0.00 +0.006 C ATOM 34 C LIG 1 5.602 -1.190 1.853 0.00 0.00 -0.006 C ATOM 35 C LIG 1 6.922 -0.403 2.005 0.00 0.00 +0.011 C ATOM 36 C LIG 1 7.553 -0.117 0.618 0.00 0.00 -0.019 C ATOM 37 C LIG 1 6.707 -0.861 -0.472 0.00 0.00 -0.004 C ATOM 38 C LIG 1 6.611 -2.365 -0.136 0.00 0.00 +0.004 C ATOM 39 C LIG 1 7.665 1.403 0.345 0.00 0.00 +0.081 C ATOM 40 C LIG 1 8.847 1.483 -0.589 0.00 0.00 +0.134 C ATOM 41 O LIG 1 9.119 2.469 -1.262 0.00 0.00 -0.297 OA ATOM 42 C LIG 1 9.661 0.219 -0.584 0.00 0.00 +0.075 C ATOM 43 C LIG 1 9.046 -0.526 0.596 0.00 0.00 +0.015 C ATOM 44 C LIG 1 5.934 -2.556 1.227 0.00 0.00 +0.004 C ATOM 45 C LIG 1 5.248 -0.346 -0.489 0.00 0.00 +0.009 C ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8