REMARK Name = BDB044871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.239 -0.687 -2.132 0.00 0.00 +0.164 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.250 -0.604 -0.713 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.691 -1.153 -1.442 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.890 -0.372 -0.772 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.247 0.046 0.192 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.010 -0.429 0.532 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 2.736 -1.643 1.452 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.417 -1.621 2.837 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.054 -0.384 3.667 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.808 -0.344 5.000 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.176 -1.724 5.543 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.161 -2.777 5.129 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.063 -2.912 3.608 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.515 -0.246 0.201 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 6.405 2.653 -0.854 0.00 0.00 -0.264 N ATOM 16 C LIG 1 5.470 3.151 0.032 0.00 0.00 +0.403 C ATOM 17 O LIG 1 5.480 4.251 0.558 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 4.523 2.197 0.293 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 4.785 1.065 -0.550 0.00 0.00 +0.225 C ATOM 20 C LIG 1 6.238 1.232 -0.944 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 8.360 2.949 -2.353 0.00 0.00 +0.024 C ATOM 22 C LIG 1 7.692 3.299 -1.035 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 4.978 -1.350 -0.592 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 5.060 -2.119 0.002 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 -1.205 -0.750 -1.950 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -1.612 -0.126 -1.248 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -2.020 -1.586 -2.665 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -1.609 -2.228 -3.631 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 -3.512 -1.581 -2.271 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 N LIG 1 -3.710 -1.683 -0.816 0.00 0.00 -0.304 N ATOM 31 H LIG 1 -3.917 -2.603 -0.451 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -3.494 -0.662 0.080 0.00 0.00 +0.215 C ATOM 33 O LIG 1 -3.120 0.449 -0.282 0.00 0.00 -0.276 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.791 -1.027 1.524 0.00 0.00 +0.117 C BRANCH 34 35 ATOM 35 C LIG 1 -2.791 -0.493 2.574 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -3.237 -1.009 3.958 0.00 0.00 +0.027 C ATOM 37 C LIG 1 -2.735 1.042 2.627 0.00 0.00 +0.027 C BRANCH 35 38 ATOM 38 N LIG 1 -1.444 -1.036 2.333 0.00 0.00 -0.325 NA ATOM 39 H LIG 1 -0.814 -0.713 3.070 0.00 0.00 +0.119 HD ATOM 40 H LIG 1 -1.042 -0.596 1.488 0.00 0.00 +0.119 HD ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 41 ATOM 41 C LIG 1 -4.230 -0.407 -2.957 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 -5.732 -0.450 -2.792 0.00 0.00 -0.045 A ATOM 43 C LIG 1 -6.365 0.365 -1.847 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -7.750 0.310 -1.683 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -8.527 -0.551 -2.461 0.00 0.00 +0.120 A ATOM 46 C LIG 1 -7.902 -1.365 -3.405 0.00 0.00 +0.046 A ATOM 47 C LIG 1 -6.513 -1.316 -3.569 0.00 0.00 +0.007 A BRANCH 45 48 ATOM 48 O LIG 1 -9.869 -0.504 -2.199 0.00 0.00 -0.495 OA ATOM 49 C LIG 1 -10.711 -1.305 -3.018 0.00 0.00 +0.277 C ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 29 41 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 50 ATOM 50 C LIG 1 0.668 0.287 -3.239 0.00 0.00 +0.074 C BRANCH 50 51 ATOM 51 C LIG 1 0.361 1.730 -2.938 0.00 0.00 -0.008 A ATOM 52 S LIG 1 1.609 2.792 -2.433 0.00 0.00 -0.102 S ATOM 53 C LIG 1 0.526 4.104 -2.290 0.00 0.00 +0.045 A ATOM 54 C LIG 1 -0.758 3.754 -2.642 0.00 0.00 +0.008 A ATOM 55 C LIG 1 -0.852 2.385 -3.024 0.00 0.00 +0.011 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 19