REMARK Name = BDB019801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.400 0.739 -2.666 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -2.688 0.982 -2.201 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -3.644 1.291 -3.149 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -3.379 1.419 -4.462 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -2.103 1.203 -4.808 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -1.102 0.870 -3.979 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 5.077 -1.713 0.325 0.00 0.00 +0.233 C ATOM 8 N LIG 1 3.823 -1.286 -0.109 0.00 0.00 -0.300 N ATOM 9 C LIG 1 3.419 0.117 -0.239 0.00 0.00 +0.108 C ATOM 10 C LIG 1 1.944 0.325 0.093 0.00 0.00 +0.029 C ATOM 11 C LIG 1 1.080 -0.642 -0.726 0.00 0.00 +0.005 C ATOM 12 C LIG 1 0.863 -0.260 -2.212 0.00 0.00 +0.115 C ATOM 13 N LIG 1 -0.349 0.387 -1.794 0.00 0.00 -0.311 N ATOM 14 C LIG 1 -0.441 -0.394 -0.590 0.00 0.00 +0.115 C ATOM 15 C LIG 1 1.503 -2.087 -0.467 0.00 0.00 +0.029 C ATOM 16 C LIG 1 2.980 -2.259 -0.808 0.00 0.00 +0.108 C ATOM 17 O LIG 1 5.419 -2.900 0.251 0.00 0.00 -0.274 OA BRANCH 7 23 ATOM 18 C LIG 1 9.608 1.009 2.125 0.00 0.00 +0.009 C ATOM 19 C LIG 1 8.653 0.418 1.392 0.00 0.00 -0.059 C ATOM 20 C LIG 1 8.447 -1.081 1.306 0.00 0.00 +0.080 C ATOM 21 N LIG 1 7.080 -1.385 1.760 0.00 0.00 -0.299 NA ATOM 22 H LIG 1 6.917 -2.390 1.629 0.00 0.00 +0.123 HD ATOM 23 C LIG 1 6.063 -0.675 0.921 0.00 0.00 +0.144 C ATOM 24 C LIG 1 6.757 0.176 -0.171 0.00 0.00 +0.019 C ATOM 25 C LIG 1 7.636 -0.737 -1.053 0.00 0.00 +0.008 C ATOM 26 C LIG 1 8.614 -1.516 -0.161 0.00 0.00 +0.023 C ATOM 27 C LIG 1 7.672 1.193 0.544 0.00 0.00 +0.037 C ENDBRANCH 7 23 ENDBRANCH 1 13 BRANCH 2 28 ATOM 28 O LIG 1 -3.017 0.844 -0.883 0.00 0.00 -0.450 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.422 1.963 -0.184 0.00 0.00 +0.141 A ATOM 30 C LIG 1 -4.170 1.742 0.984 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -4.612 2.804 1.777 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -4.305 4.098 1.387 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -4.728 5.129 2.131 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -3.554 4.345 0.240 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -3.102 3.278 -0.544 0.00 0.00 +0.050 A BRANCH 30 36 ATOM 36 C LIG 1 -4.452 0.369 1.430 0.00 0.00 +0.251 C ATOM 37 N LIG 1 -5.684 -0.232 1.098 0.00 0.00 -0.292 N ATOM 38 O LIG 1 -3.571 -0.170 2.100 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -6.653 0.409 0.167 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -7.884 0.965 0.886 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -7.028 -0.441 -1.047 0.00 0.00 +0.028 C ENDBRANCH 37 39 BRANCH 37 42 ATOM 42 C LIG 1 -5.872 -1.608 1.624 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -7.289 -1.970 2.064 0.00 0.00 +0.028 C ATOM 44 C LIG 1 -5.289 -2.666 0.680 0.00 0.00 +0.028 C ENDBRANCH 37 42 ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 7