REMARK Name = BDB043887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.602 -1.013 -2.203 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.737 0.172 -0.488 0.00 0.00 +0.216 C ATOM 3 N LIG 1 -0.284 -0.700 -0.809 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -0.627 -1.324 -0.090 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.349 0.838 -1.319 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 1.047 0.264 0.993 0.00 0.00 +0.130 C BRANCH 6 8 ATOM 7 C LIG 1 3.535 -0.449 0.432 0.00 0.00 +0.168 C ATOM 8 C LIG 1 2.514 0.260 1.304 0.00 0.00 +0.158 C ATOM 9 O LIG 1 3.045 -1.039 1.641 0.00 0.00 -0.366 OA BRANCH 7 10 ATOM 10 C LIG 1 4.997 -0.079 0.393 0.00 0.00 +0.108 C BRANCH 10 12 ATOM 11 C LIG 1 5.433 1.699 2.147 0.00 0.00 +0.214 C ATOM 12 N LIG 1 5.482 0.418 1.677 0.00 0.00 -0.310 N ATOM 13 H LIG 1 5.385 -0.238 2.443 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 5.414 1.887 3.363 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 5.488 2.855 1.165 0.00 0.00 +0.098 C BRANCH 15 17 ATOM 16 C LIG 1 7.956 3.351 1.519 0.00 0.00 +0.008 C ATOM 17 C LIG 1 6.868 3.002 0.503 0.00 0.00 -0.008 C ATOM 18 C LIG 1 6.818 4.071 -0.593 0.00 0.00 +0.008 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 19 ATOM 19 C LIG 1 5.824 -1.311 -0.044 0.00 0.00 +0.060 C BRANCH 19 20 ATOM 20 C LIG 1 7.230 -0.957 -0.470 0.00 0.00 -0.046 A ATOM 21 C LIG 1 8.270 -0.913 0.470 0.00 0.00 +0.004 A ATOM 22 C LIG 1 9.560 -0.551 0.074 0.00 0.00 +0.000 A ATOM 23 C LIG 1 9.823 -0.234 -1.258 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.794 -0.277 -2.198 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.504 -0.637 -1.808 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 10 19 ENDBRANCH 7 10 ENDBRANCH 6 8 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 0.410 -2.009 -2.818 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 0.305 -3.489 -2.394 0.00 0.00 -0.015 C ATOM 28 C LIG 1 1.234 -4.334 -3.277 0.00 0.00 +0.007 C ATOM 29 C LIG 1 0.642 -3.731 -0.923 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 30 ATOM 30 C LIG 1 -2.092 -1.428 -2.390 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 O LIG 1 -2.273 -1.885 -3.734 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 -2.842 -1.250 -4.223 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -3.028 -0.267 -1.996 0.00 0.00 +0.129 C BRANCH 33 34 ATOM 34 C LIG 1 -4.401 -0.375 -2.619 0.00 0.00 +0.216 C ATOM 35 N LIG 1 -5.534 -0.325 -1.877 0.00 0.00 -0.304 N ATOM 36 H LIG 1 -6.363 -0.338 -2.461 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -4.518 -0.461 -3.846 0.00 0.00 -0.276 OA BRANCH 35 38 ATOM 38 C LIG 1 -5.748 -0.241 -0.437 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 C LIG 1 -5.297 1.099 0.190 0.00 0.00 +0.234 C ATOM 40 N LIG 1 -5.895 1.369 1.408 0.00 0.00 -0.310 N ATOM 41 H LIG 1 -6.632 0.768 1.758 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -4.468 1.847 -0.321 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C LIG 1 -5.702 2.637 2.079 0.00 0.00 +0.139 C BRANCH 43 44 ATOM 44 C LIG 1 -7.037 3.240 2.427 0.00 0.00 -0.030 A ATOM 45 C LIG 1 -7.612 3.042 3.690 0.00 0.00 +0.005 A ATOM 46 C LIG 1 -8.864 3.585 3.988 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -9.559 4.313 3.022 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -8.997 4.512 1.762 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -7.743 3.980 1.465 0.00 0.00 +0.005 A ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 50 ATOM 50 C LIG 1 -5.244 -1.468 0.348 0.00 0.00 +0.034 C BRANCH 50 51 ATOM 51 C LIG 1 -6.339 -2.535 0.578 0.00 0.00 -0.015 C ATOM 52 C LIG 1 -6.790 -3.200 -0.723 0.00 0.00 +0.007 C ATOM 53 C LIG 1 -5.822 -3.603 1.547 0.00 0.00 +0.007 C ENDBRANCH 50 51 ENDBRANCH 38 50 ENDBRANCH 35 38 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 21