REMARK Name = BDB054082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.080 -0.826 0.591 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -3.349 -0.279 0.757 0.00 0.00 +0.152 A ATOM 3 O LIG 1 -3.684 0.761 1.603 0.00 0.00 -0.458 OA ATOM 4 C LIG 1 -5.012 1.089 1.347 0.00 0.00 +0.127 C ATOM 5 C LIG 1 -5.682 0.020 0.517 0.00 0.00 +0.117 C ATOM 6 C LIG 1 -6.541 -0.912 1.375 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -6.515 0.714 -0.547 0.00 0.00 +0.169 C ATOM 8 O LIG 1 -6.601 0.260 -1.696 0.00 0.00 -0.295 OA ATOM 9 C LIG 1 -7.322 1.930 -0.141 0.00 0.00 +0.192 C ATOM 10 C LIG 1 -6.841 2.636 1.106 0.00 0.00 +0.177 C ATOM 11 O LIG 1 -7.470 3.561 1.615 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -5.524 2.277 1.671 0.00 0.00 +0.090 C ATOM 13 C LIG 1 -4.463 -0.706 0.019 0.00 0.00 +0.058 A ATOM 14 C LIG 1 -4.310 -1.691 -0.931 0.00 0.00 +0.128 A ATOM 15 C LIG 1 -3.058 -2.277 -1.115 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -1.939 -1.860 -0.363 0.00 0.00 +0.139 A ENDROOT BRANCH 1 19 ATOM 17 N LIG 1 0.311 -0.435 0.909 0.00 0.00 -0.307 N ATOM 18 H LIG 1 0.430 -1.052 0.112 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -0.957 -0.298 1.424 0.00 0.00 +0.251 C ATOM 20 O LIG 1 -1.167 0.234 2.509 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 1.478 -0.117 1.694 0.00 0.00 +0.140 C BRANCH 21 29 ATOM 22 C LIG 1 4.525 0.682 -0.437 0.00 0.00 -0.046 A ATOM 23 C LIG 1 5.056 -0.592 -0.664 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.449 -1.742 -0.136 0.00 0.00 -0.017 A ATOM 25 C LIG 1 3.276 -1.628 0.650 0.00 0.00 -0.013 A ATOM 26 C LIG 1 2.704 -2.823 1.147 0.00 0.00 +0.009 A ATOM 27 C LIG 1 3.267 -4.074 0.883 0.00 0.00 +0.001 A ATOM 28 C LIG 1 4.419 -4.166 0.115 0.00 0.00 +0.001 A ATOM 29 C LIG 1 2.740 -0.332 0.892 0.00 0.00 -0.022 A ATOM 30 C LIG 1 5.006 -3.007 -0.391 0.00 0.00 +0.008 A ATOM 31 C LIG 1 3.368 0.800 0.337 0.00 0.00 +0.009 A BRANCH 22 32 ATOM 32 C LIG 1 5.195 1.906 -1.008 0.00 0.00 +0.036 C BRANCH 32 33 ATOM 33 C LIG 1 6.009 2.696 0.025 0.00 0.00 +0.016 C BRANCH 33 34 ATOM 34 C LIG 1 7.226 1.954 0.572 0.00 0.00 +0.121 C BRANCH 34 35 ATOM 35 C LIG 1 8.259 1.701 -0.496 0.00 0.00 +0.307 C ATOM 36 O LIG 1 8.385 0.643 -1.099 0.00 0.00 -0.251 OA BRANCH 35 38 ATOM 37 C LIG 1 9.999 2.673 -1.724 0.00 0.00 +0.280 C ATOM 38 O LIG 1 9.003 2.822 -0.711 0.00 0.00 -0.468 OA ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 22 32 ENDBRANCH 21 29 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 9 39 ATOM 39 C LIG 1 -8.792 1.603 -0.051 0.00 0.00 +0.148 C ATOM 40 O LIG 1 -9.183 0.537 0.425 0.00 0.00 -0.296 OA ATOM 41 C LIG 1 -9.766 2.642 -0.544 0.00 0.00 +0.087 C ENDBRANCH 9 39 BRANCH 14 42 ATOM 42 O LIG 1 -5.334 -2.124 -1.715 0.00 0.00 -0.506 OA ATOM 43 H LIG 1 -5.947 -1.375 -1.880 0.00 0.00 +0.292 HD ENDBRANCH 14 42 BRANCH 16 44 ATOM 44 O LIG 1 -0.690 -2.416 -0.505 0.00 0.00 -0.494 OA ATOM 45 C LIG 1 -0.532 -3.489 -1.428 0.00 0.00 +0.277 C ENDBRANCH 16 44 TORSDOF 11