REMARK Name = BDB043177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.254 -1.343 -1.691 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -2.451 -0.482 -2.141 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -3.295 -0.939 -2.916 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -2.642 0.792 -1.669 0.00 0.00 -0.308 N ATOM 5 H LIG 1 -3.427 1.200 -2.180 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -2.711 1.164 -0.239 0.00 0.00 +0.113 C ATOM 7 C LIG 1 -3.877 0.462 0.506 0.00 0.00 +0.243 C ATOM 8 C LIG 1 -5.276 0.696 -0.088 0.00 0.00 +0.338 C ATOM 9 O LIG 1 -5.496 1.538 -0.955 0.00 0.00 -0.248 OA ATOM 10 O LIG 1 -6.275 -0.135 0.317 0.00 0.00 -0.458 OA ATOM 11 C LIG 1 -6.122 -1.256 1.234 0.00 0.00 +0.190 C ATOM 12 C LIG 1 -5.655 -2.514 0.461 0.00 0.00 +0.046 C ATOM 13 C LIG 1 -5.046 -3.598 1.371 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -3.540 -3.821 1.150 0.00 0.00 +0.121 C ATOM 15 C LIG 1 -2.745 -2.576 1.465 0.00 0.00 +0.307 C ATOM 16 O LIG 1 -2.938 -1.945 2.505 0.00 0.00 -0.251 OA ATOM 17 O LIG 1 -1.858 -2.094 0.570 0.00 0.00 -0.462 OA ATOM 18 C LIG 1 -1.748 -2.513 -0.812 0.00 0.00 +0.263 C ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 1.091 -1.140 -0.934 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -0.145 -0.568 -1.142 0.00 0.00 -0.300 N ATOM 21 H LIG 1 -0.221 0.442 -1.184 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 1.292 -2.343 -1.099 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 2.200 -0.171 -0.471 0.00 0.00 +0.163 C BRANCH 23 25 ATOM 24 C LIG 1 4.346 -0.484 0.745 0.00 0.00 +0.234 C ATOM 25 N LIG 1 3.352 -0.974 -0.071 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.499 -1.832 -0.598 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 4.268 0.617 1.288 0.00 0.00 -0.274 OA BRANCH 24 30 ATOM 28 C LIG 1 7.454 0.000 0.768 0.00 0.00 +0.404 C ATOM 29 N LIG 1 6.685 -0.847 1.525 0.00 0.00 -0.256 N ATOM 30 C LIG 1 5.496 -1.485 0.984 0.00 0.00 +0.165 C ATOM 31 C LIG 1 5.070 -2.489 2.064 0.00 0.00 +0.033 C ATOM 32 C LIG 1 6.311 -2.659 2.934 0.00 0.00 +0.021 C ATOM 33 C LIG 1 6.982 -1.296 2.866 0.00 0.00 +0.112 C ATOM 34 O LIG 1 7.205 0.266 -0.402 0.00 0.00 -0.226 OA BRANCH 28 35 ATOM 35 O LIG 1 8.513 0.480 1.469 0.00 0.00 -0.445 OA BRANCH 35 37 ATOM 36 C LIG 1 10.477 1.694 1.967 0.00 0.00 +0.055 C ATOM 37 C LIG 1 9.448 1.409 0.863 0.00 0.00 +0.107 C ATOM 38 C LIG 1 10.173 0.781 -0.332 0.00 0.00 +0.055 C ATOM 39 C LIG 1 8.758 2.724 0.487 0.00 0.00 +0.055 C ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 24 30 ENDBRANCH 23 25 BRANCH 23 40 ATOM 40 C LIG 1 2.548 0.888 -1.535 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 3.152 0.326 -2.802 0.00 0.00 -0.045 A ATOM 42 C LIG 1 4.543 0.202 -2.927 0.00 0.00 +0.004 A ATOM 43 C LIG 1 5.107 -0.342 -4.081 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.289 -0.762 -5.127 0.00 0.00 +0.000 A ATOM 45 C LIG 1 2.906 -0.636 -5.019 0.00 0.00 +0.000 A ATOM 46 C LIG 1 2.339 -0.094 -3.864 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 23 40 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 7 47 ATOM 47 O LIG 1 -3.763 0.711 1.899 0.00 0.00 -0.379 OA ATOM 48 H LIG 1 -3.396 -0.097 2.323 0.00 0.00 +0.211 HD ENDBRANCH 7 47 BRANCH 6 49 ATOM 49 C LIG 1 -2.756 2.700 -0.085 0.00 0.00 +0.029 C BRANCH 49 50 ATOM 50 C LIG 1 -1.423 3.402 -0.428 0.00 0.00 -0.009 C ATOM 51 C LIG 1 -0.319 3.061 0.594 0.00 0.00 +0.003 C ATOM 52 C LIG 1 0.508 4.264 1.046 0.00 0.00 +0.000 C ATOM 53 C LIG 1 0.870 5.178 -0.118 0.00 0.00 +0.000 C ATOM 54 C LIG 1 -0.356 5.650 -0.901 0.00 0.00 +0.000 C ATOM 55 C LIG 1 -1.644 4.915 -0.536 0.00 0.00 +0.003 C ENDBRANCH 49 50 ENDBRANCH 6 49 BRANCH 11 56 ATOM 56 C LIG 1 -7.448 -1.454 2.024 0.00 0.00 +0.129 C BRANCH 56 57 ATOM 57 N LIG 1 -8.528 -2.176 1.328 0.00 0.00 -0.295 NA ATOM 58 C LIG 1 -9.180 -1.394 0.254 0.00 0.00 +0.112 C ATOM 59 C LIG 1 -10.555 -0.823 0.643 0.00 0.00 +0.175 C ATOM 60 O LIG 1 -11.496 -1.834 1.025 0.00 0.00 -0.377 OA ATOM 61 C LIG 1 -10.877 -2.986 1.613 0.00 0.00 +0.175 C ATOM 62 C LIG 1 -9.538 -2.659 2.296 0.00 0.00 +0.112 C ENDBRANCH 56 57 ENDBRANCH 11 56 TORSDOF 13