REMARK Name = BDB056991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.741 1.250 1.515 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 2.045 2.490 1.347 0.00 0.00 -0.380 OA BRANCH 2 3 ATOM 3 C LIG 1 2.903 3.481 0.780 0.00 0.00 +0.160 C BRANCH 3 4 ATOM 4 C LIG 1 2.104 4.753 0.510 0.00 0.00 +0.030 C BRANCH 4 5 ATOM 5 C LIG 1 3.031 5.895 0.089 0.00 0.00 +0.030 C BRANCH 5 6 ATOM 6 C LIG 1 2.289 7.154 -0.345 0.00 0.00 +0.160 C BRANCH 6 7 ATOM 7 O LIG 1 1.400 7.571 0.686 0.00 0.00 -0.380 OA BRANCH 7 8 ATOM 8 C LIG 1 0.854 8.867 0.435 0.00 0.00 +0.163 C BRANCH 8 9 ATOM 9 C LIG 1 -0.392 9.046 1.288 0.00 0.00 +0.069 C BRANCH 9 10 ATOM 10 C LIG 1 -0.096 8.966 2.788 0.00 0.00 +0.231 C BRANCH 10 11 ATOM 11 O LIG 1 -1.310 8.921 3.549 0.00 0.00 -0.492 OA BRANCH 11 12 ATOM 12 C LIG 1 -2.002 7.740 3.553 0.00 0.00 +0.121 A ATOM 13 C LIG 1 -1.501 6.498 3.172 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -2.335 5.374 3.160 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -3.682 5.455 3.526 0.00 0.00 +0.034 A ATOM 16 C LIG 1 -4.160 6.701 3.954 0.00 0.00 +0.027 A ATOM 17 C LIG 1 -3.329 7.828 3.972 0.00 0.00 +0.047 A BRANCH 15 18 ATOM 18 N LIG 1 -4.570 4.375 3.431 0.00 0.00 -0.284 N ATOM 19 H LIG 1 -5.489 4.493 3.830 0.00 0.00 +0.155 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.532 3.215 2.660 0.00 0.00 +0.221 A ATOM 21 N LIG 1 -3.463 2.921 1.906 0.00 0.00 -0.198 NA ATOM 22 C LIG 1 -3.501 1.835 1.118 0.00 0.00 +0.138 A ATOM 23 C LIG 1 -4.597 0.997 1.075 0.00 0.00 +0.076 A ATOM 24 BR LIG 1 -4.682 -0.595 0.068 0.00 0.00 -0.045 Br ATOM 25 C LIG 1 -5.643 1.361 1.891 0.00 0.00 +0.133 A ATOM 26 N LIG 1 -5.641 2.460 2.677 0.00 0.00 -0.221 NA BRANCH 22 27 ATOM 27 N LIG 1 -2.327 1.635 0.375 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -1.672 2.271 0.843 0.00 0.00 +0.147 HD BRANCH 27 29 ATOM 29 C LIG 1 -2.454 2.115 -1.006 0.00 0.00 +0.104 C BRANCH 29 30 ATOM 30 C LIG 1 -1.097 1.969 -1.696 0.00 0.00 +0.038 C BRANCH 30 31 ATOM 31 C LIG 1 -1.128 2.540 -3.111 0.00 0.00 +0.109 C BRANCH 31 32 ATOM 32 N LIG 1 0.159 2.404 -3.793 0.00 0.00 -0.304 N ATOM 33 C LIG 1 0.544 1.263 -4.515 0.00 0.00 +0.218 C ATOM 34 O LIG 1 1.711 1.136 -4.913 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 1.198 3.359 -3.432 0.00 0.00 +0.132 C BRANCH 33 36 ATOM 36 C LIG 1 -0.540 0.185 -4.794 0.00 0.00 +0.075 C ATOM 37 C LIG 1 -0.102 -1.086 -5.585 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -1.491 -1.072 -6.249 0.00 0.00 +0.001 C ATOM 39 C LIG 1 -1.523 0.443 -5.973 0.00 0.00 +0.013 C ENDBRANCH 33 36 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 18 20 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 40 ATOM 40 C LIG 1 1.936 0.307 2.403 0.00 0.00 +0.056 C BRANCH 40 41 ATOM 41 C LIG 1 0.614 -0.115 1.778 0.00 0.00 +0.162 C BRANCH 41 42 ATOM 42 O LIG 1 0.867 -0.850 0.581 0.00 0.00 -0.371 OA BRANCH 42 43 ATOM 43 C LIG 1 -0.322 -1.408 0.039 0.00 0.00 +0.255 C BRANCH 43 46 ATOM 44 N LIG 1 -1.823 -3.329 0.005 0.00 0.00 -0.302 N ATOM 45 H LIG 1 -2.171 -2.904 -0.851 0.00 0.00 +0.150 HD ATOM 46 C LIG 1 -0.733 -2.763 0.630 0.00 0.00 +0.239 C ATOM 47 O LIG 1 -0.146 -3.308 1.561 0.00 0.00 -0.273 OA BRANCH 44 48 ATOM 48 C LIG 1 -2.262 -4.683 0.307 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 -2.633 -5.363 -1.025 0.00 0.00 +0.237 C ATOM 50 N LIG 1 -1.732 -6.370 -1.429 0.00 0.00 -0.286 N ATOM 51 C LIG 1 -0.761 -5.960 -2.458 0.00 0.00 +0.164 C ATOM 52 C LIG 1 -1.536 -6.081 -3.772 0.00 0.00 +0.065 C ATOM 53 C LIG 1 -2.320 -7.371 -3.553 0.00 0.00 +0.134 C ATOM 54 C LIG 1 -2.433 -7.514 -2.020 0.00 0.00 +0.140 C ATOM 55 O LIG 1 -3.603 -5.022 -1.701 0.00 0.00 -0.274 OA BRANCH 51 56 ATOM 56 C LIG 1 -0.071 -4.597 -2.289 0.00 0.00 +0.234 C ATOM 57 N LIG 1 1.081 -4.524 -1.560 0.00 0.00 -0.310 N ATOM 58 H LIG 1 1.421 -3.578 -1.423 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 -0.557 -3.556 -2.736 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 C LIG 1 1.628 -5.535 -0.678 0.00 0.00 +0.139 C BRANCH 60 61 ATOM 61 C LIG 1 2.984 -5.119 -0.175 0.00 0.00 -0.030 A ATOM 62 C LIG 1 3.107 -4.374 1.004 0.00 0.00 +0.006 A ATOM 63 C LIG 1 4.362 -3.953 1.454 0.00 0.00 +0.009 A ATOM 64 C LIG 1 5.519 -4.263 0.729 0.00 0.00 -0.010 A ATOM 65 C LIG 1 5.396 -5.002 -0.454 0.00 0.00 +0.009 A ATOM 66 C LIG 1 4.141 -5.423 -0.905 0.00 0.00 +0.006 A BRANCH 64 67 ATOM 67 C LIG 1 6.831 -3.803 1.177 0.00 0.00 +0.042 A ATOM 68 C LIG 1 7.763 -2.991 0.543 0.00 0.00 +0.053 A ATOM 69 C LIG 1 7.627 -2.345 -0.790 0.00 0.00 +0.067 C ATOM 70 N LIG 1 8.931 -2.768 1.259 0.00 0.00 -0.252 NA ATOM 71 C LIG 1 8.868 -3.392 2.413 0.00 0.00 +0.156 A ATOM 72 S LIG 1 7.441 -4.285 2.711 0.00 0.00 -0.075 S ENDBRANCH 64 67 ENDBRANCH 60 61 ENDBRANCH 57 60 ENDBRANCH 51 56 BRANCH 53 73 ATOM 73 O LIG 1 -1.575 -8.467 -4.083 0.00 0.00 -0.390 OA ATOM 74 H LIG 1 -1.573 -8.377 -5.053 0.00 0.00 +0.210 HD ENDBRANCH 53 73 ENDBRANCH 48 49 BRANCH 48 76 ATOM 75 C LIG 1 -3.190 -4.212 2.637 0.00 0.00 +0.006 C ATOM 76 C LIG 1 -3.495 -4.686 1.224 0.00 0.00 +0.028 C ENDBRANCH 48 76 ENDBRANCH 44 48 ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 32