REMARK Name = BDB054081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.422 2.262 -0.780 0.00 0.00 +0.139 A ATOM 2 C LIG 1 1.036 1.593 0.410 0.00 0.00 +0.121 A ATOM 3 C LIG 1 2.041 0.919 1.104 0.00 0.00 +0.152 A ATOM 4 O LIG 1 1.883 0.189 2.266 0.00 0.00 -0.458 OA ATOM 5 C LIG 1 3.100 -0.422 2.544 0.00 0.00 +0.127 C ATOM 6 C LIG 1 4.205 0.120 1.661 0.00 0.00 +0.117 C ATOM 7 C LIG 1 5.163 1.036 2.430 0.00 0.00 +0.033 C ATOM 8 C LIG 1 4.939 -1.105 1.123 0.00 0.00 +0.169 C ATOM 9 O LIG 1 5.281 -1.222 -0.057 0.00 0.00 -0.295 OA ATOM 10 C LIG 1 5.355 -2.144 2.149 0.00 0.00 +0.192 C ATOM 11 C LIG 1 4.491 -2.181 3.392 0.00 0.00 +0.177 C ATOM 12 O LIG 1 4.823 -2.805 4.398 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 3.204 -1.458 3.381 0.00 0.00 +0.090 C ATOM 14 C LIG 1 3.378 0.902 0.682 0.00 0.00 +0.058 A ATOM 15 C LIG 1 3.748 1.589 -0.450 0.00 0.00 +0.128 A ATOM 16 C LIG 1 2.776 2.260 -1.191 0.00 0.00 +0.092 A ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.363 1.567 0.964 0.00 0.00 +0.251 C ATOM 18 N LIG 1 -1.344 2.187 0.224 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -1.095 2.551 -0.688 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -0.616 1.021 2.034 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 -2.743 2.123 0.568 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 -3.473 1.169 -0.350 0.00 0.00 -0.022 A ATOM 23 C LIG 1 -3.991 1.559 -1.617 0.00 0.00 -0.013 A ATOM 24 C LIG 1 -4.652 0.585 -2.408 0.00 0.00 -0.017 A ATOM 25 C LIG 1 -5.183 0.939 -3.660 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -5.074 2.240 -4.148 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -4.423 3.204 -3.392 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -4.775 -0.735 -1.942 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -4.247 -1.124 -0.706 0.00 0.00 -0.046 A ATOM 30 C LIG 1 -3.886 2.868 -2.147 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -3.596 -0.169 0.076 0.00 0.00 +0.009 A BRANCH 29 32 ATOM 32 C LIG 1 -4.394 -2.545 -0.221 0.00 0.00 +0.046 C BRANCH 32 33 ATOM 33 C LIG 1 -5.492 -2.664 0.832 0.00 0.00 +0.125 C BRANCH 33 34 ATOM 34 C LIG 1 -5.687 -4.094 1.270 0.00 0.00 +0.305 C ATOM 35 O LIG 1 -5.134 -5.066 0.782 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -6.581 -4.204 2.282 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -6.932 -3.349 2.591 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 17 BRANCH 10 38 ATOM 38 C LIG 1 5.433 -3.517 1.526 0.00 0.00 +0.148 C ATOM 39 O LIG 1 4.429 -4.210 1.354 0.00 0.00 -0.296 OA ATOM 40 C LIG 1 6.793 -3.997 1.089 0.00 0.00 +0.087 C ENDBRANCH 10 38 BRANCH 1 42 ATOM 41 C LIG 1 0.758 3.401 -2.794 0.00 0.00 +0.277 C ATOM 42 O LIG 1 0.445 2.928 -1.485 0.00 0.00 -0.494 OA ENDBRANCH 1 42 BRANCH 15 43 ATOM 43 O LIG 1 5.059 1.631 -0.804 0.00 0.00 -0.506 OA ATOM 44 H LIG 1 5.131 1.839 -1.751 0.00 0.00 +0.292 HD ENDBRANCH 15 43 TORSDOF 10