REMARK Name = BDB013473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.499 1.639 -0.265 0.00 0.00 +0.060 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.228 3.127 -0.553 0.00 0.00 -0.034 A ATOM 3 C LIG 1 -3.124 4.145 -0.113 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -4.363 3.834 0.678 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -2.808 5.482 -0.445 0.00 0.00 +0.116 A ATOM 6 N LIG 1 -3.476 6.648 -0.162 0.00 0.00 -0.129 NA ATOM 7 N LIG 1 -2.794 7.659 -0.683 0.00 0.00 -0.065 NA ATOM 8 N LIG 1 -1.710 7.143 -1.285 0.00 0.00 -0.247 N ATOM 9 C LIG 1 -0.779 8.009 -1.960 0.00 0.00 +0.175 C ATOM 10 C LIG 1 -1.661 5.780 -1.171 0.00 0.00 +0.089 A ATOM 11 C LIG 1 -0.767 4.807 -1.614 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -1.077 3.483 -1.293 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 17 ATOM 13 C LIG 1 1.680 -0.951 2.936 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.647 -0.289 2.067 0.00 0.00 -0.046 A ATOM 15 C LIG 1 0.697 -0.345 0.661 0.00 0.00 -0.028 A ATOM 16 C LIG 1 -0.314 0.289 -0.092 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -1.372 0.975 0.521 0.00 0.00 -0.039 A ATOM 18 C LIG 1 -1.386 1.044 1.920 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -0.398 0.417 2.681 0.00 0.00 +0.004 A BRANCH 15 20 ATOM 20 C LIG 1 1.793 -1.062 -0.106 0.00 0.00 +0.144 C BRANCH 20 21 ATOM 21 N LIG 1 2.615 -0.126 -0.913 0.00 0.00 -0.171 NA ATOM 22 S LIG 1 3.204 -0.729 -2.387 0.00 0.00 +0.063 S ATOM 23 O LIG 1 2.072 -1.338 -3.060 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 3.964 0.305 -3.055 0.00 0.00 -0.153 OA ATOM 25 C LIG 1 4.306 -2.035 -1.898 0.00 0.00 +0.126 A ATOM 26 C LIG 1 5.429 -1.769 -1.094 0.00 0.00 +0.056 A ATOM 27 C LIG 1 6.267 -2.862 -0.795 0.00 0.00 +0.025 A ATOM 28 C LIG 1 6.000 -4.153 -1.270 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.885 -4.387 -2.065 0.00 0.00 +0.002 A ATOM 30 N LIG 1 5.703 -0.490 -0.593 0.00 0.00 -0.330 N ATOM 31 C LIG 1 7.101 -0.114 -0.389 0.00 0.00 +0.129 C ATOM 32 C LIG 1 4.765 -0.032 0.446 0.00 0.00 +0.122 C ATOM 33 C LIG 1 4.037 -3.331 -2.384 0.00 0.00 +0.030 A ATOM 34 C LIG 1 3.562 0.723 -0.138 0.00 0.00 +0.128 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 1 17 BRANCH 1 35 ATOM 35 C LIG 1 -2.916 0.913 -1.558 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -3.299 -0.531 -1.342 0.00 0.00 +0.308 C ATOM 37 O LIG 1 -2.991 -1.429 -2.118 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.059 -0.693 -0.224 0.00 0.00 -0.463 OA BRANCH 38 39 ATOM 39 C LIG 1 -4.505 -2.035 0.048 0.00 0.00 +0.250 C BRANCH 39 40 ATOM 40 C LIG 1 -3.514 -2.785 0.977 0.00 0.00 +0.091 C BRANCH 40 41 ATOM 41 C LIG 1 -4.103 -4.135 1.472 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.184 -4.811 2.501 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -4.423 -5.125 0.344 0.00 0.00 +0.009 C ENDBRANCH 40 41 BRANCH 40 44 ATOM 44 N LIG 1 -2.196 -2.989 0.347 0.00 0.00 -0.324 NA ATOM 45 H LIG 1 -1.668 -2.115 0.406 0.00 0.00 +0.119 HD ATOM 46 H LIG 1 -2.323 -3.129 -0.662 0.00 0.00 +0.119 HD ENDBRANCH 40 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 11