REMARK Name = BDB044512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.912 0.663 -2.117 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.705 0.406 -0.390 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.561 1.029 -0.844 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.381 1.961 -0.488 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.193 -0.588 -0.926 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.299 1.022 0.897 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 -4.663 0.532 1.047 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.754 -0.477 1.034 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.714 1.238 0.491 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.589 2.379 0.046 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.041 0.458 0.419 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -8.125 1.427 0.350 0.00 0.00 -0.270 N ATOM 13 H LIG 1 -8.123 2.095 -0.409 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.731 1.888 1.477 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -8.604 1.414 2.597 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -9.485 2.971 1.165 0.00 0.00 -0.454 OA ATOM 17 C LIG 1 -10.168 3.539 2.282 0.00 0.00 +0.282 C ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 -7.005 -0.458 -0.814 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 -8.231 -1.333 -0.947 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -9.190 -1.064 -1.933 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -10.323 -1.869 -2.056 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -10.512 -2.946 -1.192 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -9.566 -3.222 -0.207 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.431 -2.420 -0.084 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 11 18 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 25 ATOM 25 C LIG 1 -2.417 0.734 2.123 0.00 0.00 +0.031 C BRANCH 25 27 ATOM 26 C LIG 1 -3.337 -1.199 3.517 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -2.279 -0.742 2.522 0.00 0.00 -0.001 C ENDBRANCH 25 27 ENDBRANCH 6 25 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 28 ATOM 28 C LIG 1 0.015 1.833 -2.531 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 0.605 1.840 -3.955 0.00 0.00 -0.015 C ATOM 30 C LIG 1 -0.460 1.680 -5.040 0.00 0.00 +0.007 C ATOM 31 C LIG 1 1.377 3.146 -4.181 0.00 0.00 +0.007 C ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 1 32 ATOM 32 C LIG 1 -0.307 -0.780 -2.074 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 O LIG 1 0.495 -1.091 -3.214 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 1.394 -0.745 -3.037 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 0.422 -1.177 -0.782 0.00 0.00 +0.129 C BRANCH 35 36 ATOM 36 C LIG 1 1.717 -0.433 -0.565 0.00 0.00 +0.216 C ATOM 37 N LIG 1 2.112 -0.387 0.756 0.00 0.00 -0.304 N ATOM 38 H LIG 1 1.783 -1.160 1.327 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 2.372 0.042 -1.488 0.00 0.00 -0.276 OA BRANCH 37 40 ATOM 40 C LIG 1 3.454 0.083 1.088 0.00 0.00 +0.156 C ATOM 41 C LIG 1 3.479 0.677 2.490 0.00 0.00 +0.038 C BRANCH 40 42 ATOM 42 C LIG 1 4.418 -1.116 1.009 0.00 0.00 +0.233 C ATOM 43 N LIG 1 5.739 -0.777 0.824 0.00 0.00 -0.308 N ATOM 44 H LIG 1 6.020 0.192 0.980 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 4.041 -2.280 1.149 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 6.800 -1.775 0.780 0.00 0.00 +0.102 C BRANCH 46 47 ATOM 47 C LIG 1 7.168 -2.308 2.201 0.00 0.00 +0.145 C BRANCH 47 48 ATOM 48 O LIG 1 8.426 -2.991 2.196 0.00 0.00 -0.389 OA ATOM 49 H LIG 1 8.331 -3.774 1.623 0.00 0.00 +0.210 HD ENDBRANCH 47 48 BRANCH 47 50 ATOM 50 C LIG 1 7.165 -1.298 3.353 0.00 0.00 +0.153 C BRANCH 50 51 ATOM 51 C LIG 1 7.831 0.011 3.028 0.00 0.00 +0.309 C ATOM 52 O LIG 1 7.278 0.914 2.408 0.00 0.00 -0.251 OA BRANCH 51 53 ATOM 53 O LIG 1 9.102 0.050 3.502 0.00 0.00 -0.468 OA ATOM 54 C LIG 1 9.800 1.263 3.216 0.00 0.00 +0.280 C ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 46 47 BRANCH 46 55 ATOM 55 C LIG 1 8.015 -1.269 -0.032 0.00 0.00 +0.028 C BRANCH 55 56 ATOM 56 C LIG 1 7.683 -0.722 -1.439 0.00 0.00 -0.015 C ATOM 57 C LIG 1 7.005 -1.762 -2.332 0.00 0.00 +0.007 C ATOM 58 C LIG 1 8.964 -0.220 -2.112 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 46 55 ENDBRANCH 43 46 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 1 32 TORSDOF 26