REMARK Name = BDB047224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.818 0.462 -2.121 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.267 1.516 -2.844 0.00 0.00 +0.047 A ATOM 3 C LIG 1 1.080 1.479 -3.228 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.899 0.396 -2.888 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.333 -0.665 -2.174 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.011 -0.625 -1.786 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.268 0.380 -3.297 0.00 0.00 -0.263 N ATOM 8 C LIG 1 4.318 -0.232 -2.448 0.00 0.00 +0.133 C ATOM 9 C LIG 1 5.731 0.307 -2.851 0.00 0.00 +0.107 C ATOM 10 N LIG 1 5.989 0.521 -4.281 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 6.070 1.524 -4.458 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 4.903 -0.004 -5.112 0.00 0.00 +0.178 C ATOM 13 C LIG 1 3.540 0.537 -4.674 0.00 0.00 +0.234 C ATOM 14 O LIG 1 2.757 0.991 -5.508 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 4.164 0.022 -0.923 0.00 0.00 +0.253 C BRANCH 15 16 ATOM 16 O LIG 1 5.250 -0.604 -0.231 0.00 0.00 -0.490 OA BRANCH 16 17 ATOM 17 C LIG 1 5.317 -0.423 1.123 0.00 0.00 +0.121 A ATOM 18 C LIG 1 6.421 -1.022 1.736 0.00 0.00 +0.054 A ATOM 19 C LIG 1 6.628 -0.925 3.123 0.00 0.00 -0.014 A ATOM 20 C LIG 1 5.701 -0.206 3.908 0.00 0.00 -0.018 A ATOM 21 C LIG 1 5.906 -0.106 5.294 0.00 0.00 +0.008 A ATOM 22 C LIG 1 7.012 -0.707 5.897 0.00 0.00 +0.001 A ATOM 23 C LIG 1 7.926 -1.415 5.123 0.00 0.00 +0.001 A ATOM 24 C LIG 1 4.595 0.390 3.284 0.00 0.00 +0.012 A ATOM 25 C LIG 1 7.737 -1.524 3.744 0.00 0.00 +0.008 A ATOM 26 C LIG 1 4.403 0.282 1.902 0.00 0.00 +0.046 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 O LIG 1 -2.111 0.371 -1.685 0.00 0.00 -0.492 OA BRANCH 27 28 ATOM 28 C LIG 1 -3.022 1.363 -2.158 0.00 0.00 +0.231 C BRANCH 28 29 ATOM 29 C LIG 1 -4.419 1.020 -1.655 0.00 0.00 +0.069 C BRANCH 29 30 ATOM 30 C LIG 1 -4.505 1.070 -0.131 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 O LIG 1 -5.854 0.887 0.298 0.00 0.00 -0.375 OA BRANCH 31 32 ATOM 32 C LIG 1 -6.205 -0.489 0.448 0.00 0.00 +0.198 C BRANCH 32 34 ATOM 33 C LIG 1 -8.116 -0.751 2.106 0.00 0.00 +0.125 A ATOM 34 C LIG 1 -7.668 -0.570 0.791 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -8.627 -0.431 -0.226 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -9.992 -0.510 0.062 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -10.418 -0.730 1.371 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -9.479 -0.855 2.394 0.00 0.00 +0.046 A BRANCH 33 40 ATOM 39 C LIG 1 -7.036 0.361 3.792 0.00 0.00 +0.277 C ATOM 40 O LIG 1 -7.216 -0.893 3.131 0.00 0.00 -0.495 OA ENDBRANCH 33 40 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 12