REMARK Name = BDB033243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.868 -0.784 2.460 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.531 -0.896 2.818 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -2.178 -1.477 3.988 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -3.161 -1.955 4.764 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -4.473 -1.910 4.496 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -4.795 -1.329 3.327 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.492 -0.384 2.017 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.481 -0.177 0.598 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.066 -0.118 0.695 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.745 -0.905 -0.424 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.261 -0.706 -0.392 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.690 0.704 -0.331 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.574 1.653 -0.283 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.648 1.296 0.878 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.145 -0.885 2.027 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.661 1.054 -1.385 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 5.064 0.439 -1.147 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.089 -0.942 -1.519 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.267 -1.615 -1.053 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.566 -0.816 -1.287 0.00 0.00 +0.103 C ATOM 21 C LIG 1 7.341 0.301 -2.307 0.00 0.00 +0.025 C ATOM 22 C LIG 1 6.127 1.175 -1.976 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.053 -0.193 -0.026 0.00 0.00 -0.174 NA ATOM 24 H LIG 1 7.330 0.267 0.527 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 8.972 -1.139 1.009 0.00 0.00 +0.097 S ATOM 26 O LIG 1 8.691 -2.525 0.731 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 8.790 -0.561 2.318 0.00 0.00 -0.141 OA BRANCH 25 28 ATOM 28 N LIG 1 10.500 -0.768 0.479 0.00 0.00 -0.167 NA ATOM 29 C LIG 1 11.213 -1.238 -0.727 0.00 0.00 +0.112 C ATOM 30 C LIG 1 11.601 0.208 -1.073 0.00 0.00 +0.034 C ATOM 31 C LIG 1 11.096 0.582 0.329 0.00 0.00 +0.112 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 32 ATOM 32 O LIG 1 -4.284 -0.259 1.272 0.00 0.00 -0.450 OA BRANCH 32 34 ATOM 33 C LIG 1 -5.364 1.456 0.053 0.00 0.00 +0.082 A ATOM 34 C LIG 1 -4.726 1.048 1.239 0.00 0.00 +0.141 A ATOM 35 C LIG 1 -4.560 1.978 2.274 0.00 0.00 +0.050 A ATOM 36 C LIG 1 -5.029 3.287 2.115 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -5.644 3.668 0.925 0.00 0.00 +0.124 A ATOM 38 F LIG 1 -6.074 4.928 0.779 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -5.809 2.770 -0.118 0.00 0.00 +0.055 A BRANCH 33 41 ATOM 40 N LIG 1 -6.643 -0.141 -1.385 0.00 0.00 -0.291 N ATOM 41 C LIG 1 -5.447 0.535 -1.081 0.00 0.00 +0.251 C ATOM 42 O LIG 1 -4.411 0.430 -1.741 0.00 0.00 -0.270 OA BRANCH 40 43 ATOM 43 C LIG 1 -7.911 -0.224 -0.588 0.00 0.00 +0.088 C ATOM 44 C LIG 1 -8.032 0.158 0.898 0.00 0.00 +0.098 C ATOM 45 C LIG 1 -9.452 0.677 0.562 0.00 0.00 +0.252 C ATOM 46 F LIG 1 -10.447 -0.228 0.709 0.00 0.00 -0.206 F ATOM 47 F LIG 1 -9.838 1.795 1.213 0.00 0.00 -0.206 F ATOM 48 C LIG 1 -8.947 0.880 -0.885 0.00 0.00 +0.098 C ENDBRANCH 40 43 BRANCH 40 50 ATOM 49 C LIG 1 -7.819 -1.121 -3.404 0.00 0.00 +0.028 C ATOM 50 C LIG 1 -6.545 -1.058 -2.556 0.00 0.00 +0.070 C ATOM 51 C LIG 1 -6.111 -2.457 -2.108 0.00 0.00 +0.028 C ENDBRANCH 40 50 ENDBRANCH 33 41 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 11