REMARK Name = BDB044874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.594 -0.379 -0.649 0.00 0.00 +0.180 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.781 -0.727 -1.201 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.443 -1.204 -2.027 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.886 -0.271 -0.254 0.00 0.00 +0.235 C ATOM 5 O LIG 1 -1.258 0.164 0.836 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.235 -0.693 -0.972 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.974 -0.491 -2.310 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.478 0.694 -3.171 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.624 2.051 -2.473 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.034 3.191 -3.310 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.068 2.933 -4.816 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.257 2.069 -5.208 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.225 0.701 -4.523 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.690 -1.975 -0.196 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.851 -2.184 0.949 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.545 -1.309 1.271 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.175 -1.934 0.253 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.028 -2.150 -0.872 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.047 -3.106 -1.053 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.498 -2.977 1.342 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.501 -1.732 2.318 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.986 -3.053 1.744 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.189 -4.175 2.767 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.357 0.618 0.097 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.078 0.768 1.064 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.521 1.167 -0.385 0.00 0.00 +0.218 C ATOM 27 O LIG 1 3.019 0.804 -1.446 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.113 2.252 0.504 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 3.825 3.315 -0.355 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 3.795 4.686 0.284 0.00 0.00 -0.047 A ATOM 31 C LIG 1 4.887 5.169 1.012 0.00 0.00 +0.003 A ATOM 32 C LIG 1 4.836 6.428 1.614 0.00 0.00 +0.000 A ATOM 33 C LIG 1 3.694 7.218 1.492 0.00 0.00 +0.000 A ATOM 34 C LIG 1 2.602 6.749 0.766 0.00 0.00 +0.000 A ATOM 35 C LIG 1 2.651 5.490 0.166 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 3.927 1.654 1.662 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 C LIG 1 5.366 1.269 1.335 0.00 0.00 +0.216 C ATOM 38 N LIG 1 5.674 -0.057 1.105 0.00 0.00 -0.299 N ATOM 39 C LIG 1 4.722 -1.166 1.145 0.00 0.00 +0.123 C ATOM 40 C LIG 1 5.234 -2.416 0.408 0.00 0.00 +0.103 C ATOM 41 N LIG 1 6.554 -2.909 0.850 0.00 0.00 -0.302 NA ATOM 42 C LIG 1 6.433 -4.035 1.772 0.00 0.00 +0.105 C ATOM 43 C LIG 1 7.379 -1.833 1.442 0.00 0.00 +0.103 C ATOM 44 C LIG 1 7.073 -0.435 0.875 0.00 0.00 +0.123 C ATOM 45 O LIG 1 6.237 2.142 1.306 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 1.103 -1.813 -0.488 0.00 0.00 +0.175 C BRANCH 46 47 ATOM 47 N LIG 1 0.941 -2.357 0.849 0.00 0.00 -0.269 N ATOM 48 N LIG 1 1.653 -1.855 1.878 0.00 0.00 -0.180 NA ATOM 49 C LIG 1 1.258 -2.586 2.924 0.00 0.00 +0.134 A ATOM 50 C LIG 1 0.329 -3.575 2.563 0.00 0.00 +0.041 A ATOM 51 C LIG 1 0.156 -3.413 1.209 0.00 0.00 +0.108 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18