REMARK Name = BDB054078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.946 0.368 0.523 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -2.224 0.623 0.034 0.00 0.00 +0.152 A ATOM 3 O LIG 1 -2.592 1.685 -0.765 0.00 0.00 -0.458 OA ATOM 4 C LIG 1 -3.920 1.492 -1.127 0.00 0.00 +0.127 C ATOM 5 C LIG 1 -4.545 0.342 -0.359 0.00 0.00 +0.117 C ATOM 6 C LIG 1 -5.550 0.832 0.689 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -5.231 -0.553 -1.394 0.00 0.00 +0.169 C ATOM 8 O LIG 1 -5.252 -1.783 -1.304 0.00 0.00 -0.295 OA ATOM 9 C LIG 1 -5.955 0.129 -2.543 0.00 0.00 +0.192 C ATOM 10 C LIG 1 -5.799 1.634 -2.567 0.00 0.00 +0.177 C ATOM 11 O LIG 1 -6.652 2.405 -2.993 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -4.498 2.171 -2.120 0.00 0.00 +0.090 C ATOM 13 C LIG 1 -3.314 -0.215 0.297 0.00 0.00 +0.058 A ATOM 14 C LIG 1 -3.147 -1.319 1.103 0.00 0.00 +0.128 A ATOM 15 C LIG 1 -1.880 -1.617 1.609 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -0.774 -0.784 1.325 0.00 0.00 +0.139 A ENDROOT BRANCH 1 19 ATOM 17 N LIG 1 1.433 0.818 0.191 0.00 0.00 -0.307 N ATOM 18 H LIG 1 1.576 -0.103 0.593 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 0.154 1.323 0.186 0.00 0.00 +0.251 C ATOM 20 O LIG 1 -0.084 2.496 -0.079 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 2.578 1.680 0.029 0.00 0.00 +0.140 C BRANCH 21 29 ATOM 22 C LIG 1 5.730 -0.170 -1.023 0.00 0.00 +0.060 A ATOM 23 C LIG 1 6.239 -0.605 0.205 0.00 0.00 +0.023 A ATOM 24 C LIG 1 5.576 -0.312 1.407 0.00 0.00 -0.017 A ATOM 25 C LIG 1 4.375 0.442 1.391 0.00 0.00 -0.013 A ATOM 26 C LIG 1 3.747 0.700 2.632 0.00 0.00 +0.009 A ATOM 27 C LIG 1 4.283 0.237 3.837 0.00 0.00 +0.001 A ATOM 28 C LIG 1 5.460 -0.497 3.834 0.00 0.00 +0.001 A ATOM 29 C LIG 1 3.864 0.893 0.141 0.00 0.00 -0.022 A ATOM 30 C LIG 1 6.102 -0.769 2.627 0.00 0.00 +0.008 A ATOM 31 C LIG 1 4.546 0.572 -1.048 0.00 0.00 +0.020 A BRANCH 22 32 ATOM 32 C LIG 1 6.401 -0.469 -2.318 0.00 0.00 +0.339 C ATOM 33 O LIG 1 5.966 -0.108 -3.400 0.00 0.00 -0.245 OA BRANCH 32 35 ATOM 34 C LIG 1 8.236 -1.507 -3.322 0.00 0.00 +0.280 C ATOM 35 O LIG 1 7.535 -1.185 -2.119 0.00 0.00 -0.464 OA ENDBRANCH 32 35 ENDBRANCH 22 32 ENDBRANCH 21 29 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 9 36 ATOM 36 C LIG 1 -7.393 -0.316 -2.667 0.00 0.00 +0.148 C ATOM 37 O LIG 1 -7.803 -0.865 -3.692 0.00 0.00 -0.296 OA ATOM 38 C LIG 1 -8.320 -0.070 -1.504 0.00 0.00 +0.087 C ENDBRANCH 9 36 BRANCH 14 39 ATOM 39 O LIG 1 -4.229 -2.076 1.421 0.00 0.00 -0.506 OA ATOM 40 H LIG 1 -3.937 -2.958 1.707 0.00 0.00 +0.292 HD ENDBRANCH 14 39 BRANCH 16 41 ATOM 41 O LIG 1 0.489 -1.024 1.812 0.00 0.00 -0.494 OA ATOM 42 C LIG 1 0.688 -2.150 2.659 0.00 0.00 +0.277 C ENDBRANCH 16 41 TORSDOF 8