REMARK Name = BDB054992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.243 -4.259 0.339 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -1.496 -3.107 0.611 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.915 -1.898 0.028 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -3.015 -1.843 -0.844 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -3.705 -3.025 -1.136 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.321 -4.227 -0.547 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.891 -5.462 0.893 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.703 -5.729 2.047 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -2.719 -8.218 1.580 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -2.366 -7.122 2.575 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 -0.314 -3.143 1.551 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 0.821 -2.395 1.045 0.00 0.00 -0.307 N ATOM 13 H LIG 1 1.225 -2.721 0.178 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 1.125 -1.132 1.503 0.00 0.00 +0.244 C ATOM 15 O LIG 1 0.507 -0.565 2.397 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 2.236 -0.431 0.804 0.00 0.00 +0.037 A ATOM 17 C LIG 1 2.201 0.962 0.731 0.00 0.00 +0.013 A ATOM 18 C LIG 1 3.218 1.666 0.074 0.00 0.00 +0.005 A ATOM 19 C LIG 1 4.303 0.997 -0.517 0.00 0.00 -0.041 A ATOM 20 C LIG 1 4.331 -0.408 -0.407 0.00 0.00 +0.005 A ATOM 21 C LIG 1 3.313 -1.117 0.241 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C LIG 1 5.438 1.740 -1.243 0.00 0.00 -0.003 C ATOM 23 C LIG 1 6.782 1.520 -0.487 0.00 0.00 +0.015 C ATOM 24 C LIG 1 7.948 2.207 -1.220 0.00 0.00 -0.010 C ATOM 25 C LIG 1 8.064 1.630 -2.641 0.00 0.00 +0.007 C ATOM 26 C LIG 1 6.765 1.885 -3.423 0.00 0.00 -0.010 C ATOM 27 C LIG 1 6.504 3.396 -3.497 0.00 0.00 +0.007 C ATOM 28 C LIG 1 6.379 3.972 -2.080 0.00 0.00 -0.010 C ATOM 29 C LIG 1 7.679 3.716 -1.305 0.00 0.00 +0.007 C ATOM 30 C LIG 1 5.594 1.200 -2.697 0.00 0.00 +0.015 C ATOM 31 C LIG 1 5.215 3.281 -1.351 0.00 0.00 +0.015 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 32 ATOM 32 C LIG 1 -3.439 -0.533 -1.463 0.00 0.00 +0.049 C BRANCH 32 33 ATOM 33 C LIG 1 -4.499 0.281 -0.691 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 -5.800 -0.509 -0.632 0.00 0.00 +0.308 C ATOM 35 O LIG 1 -6.180 -1.184 0.311 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -6.529 -0.413 -1.770 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 -6.140 0.151 -2.464 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 C LIG 1 -4.007 0.729 0.704 0.00 0.00 +0.018 C BRANCH 38 39 ATOM 39 C LIG 1 -4.594 2.049 1.265 0.00 0.00 -0.010 C ATOM 40 C LIG 1 -4.085 3.282 0.488 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -4.936 4.513 0.776 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -6.389 4.316 0.341 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -6.843 2.855 0.367 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -6.123 2.056 1.448 0.00 0.00 +0.003 C ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 13