REMARK Name = BDB044156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.717 1.274 1.004 0.00 0.00 +0.143 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.807 0.948 2.397 0.00 0.00 -0.389 OA ATOM 3 H LIG 1 -0.107 0.801 2.722 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.615 -0.013 0.132 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 N LIG 1 1.860 -0.773 0.281 0.00 0.00 -0.308 N ATOM 6 H LIG 1 1.978 -1.259 1.163 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 2.998 -0.429 -0.418 0.00 0.00 +0.234 C ATOM 8 O LIG 1 3.008 0.435 -1.296 0.00 0.00 -0.274 OA BRANCH 7 9 ATOM 9 C LIG 1 4.276 -1.171 0.028 0.00 0.00 +0.159 C BRANCH 9 10 ATOM 10 N LIG 1 5.260 -1.018 -1.036 0.00 0.00 -0.301 N ATOM 11 H LIG 1 5.401 -0.068 -1.367 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 5.442 -2.001 -1.987 0.00 0.00 +0.251 C ATOM 13 O LIG 1 4.913 -3.107 -1.927 0.00 0.00 -0.272 OA BRANCH 12 14 ATOM 14 C LIG 1 6.331 -1.577 -3.160 0.00 0.00 +0.327 C BRANCH 14 15 ATOM 15 O LIG 1 7.147 -0.434 -2.883 0.00 0.00 -0.455 OA BRANCH 15 16 ATOM 16 C LIG 1 8.246 -0.694 -2.116 0.00 0.00 +0.313 C ATOM 17 O LIG 1 8.562 -1.807 -1.718 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 C LIG 1 9.017 0.594 -1.815 0.00 0.00 +0.059 C ATOM 19 C LIG 1 8.103 1.579 -1.072 0.00 0.00 +0.022 C ATOM 20 C LIG 1 10.227 0.269 -0.924 0.00 0.00 +0.022 C ATOM 21 C LIG 1 9.513 1.211 -3.129 0.00 0.00 +0.022 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 4.792 -0.563 1.341 0.00 0.00 +0.034 C BRANCH 22 23 ATOM 23 C LIG 1 6.095 -1.196 1.872 0.00 0.00 -0.015 C ATOM 24 C LIG 1 6.562 -0.447 3.122 0.00 0.00 +0.007 C ATOM 25 C LIG 1 5.931 -2.683 2.192 0.00 0.00 +0.007 C ENDBRANCH 22 23 ENDBRANCH 9 22 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 26 ATOM 26 C LIG 1 -0.582 -0.926 0.465 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 -0.661 -2.219 -0.381 0.00 0.00 -0.015 C ATOM 28 C LIG 1 -0.863 -1.926 -1.869 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -1.800 -3.105 0.129 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 4 26 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 C LIG 1 -0.342 2.344 0.715 0.00 0.00 +0.129 C BRANCH 30 33 ATOM 31 N LIG 1 -2.700 2.864 0.805 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -2.562 3.170 -0.152 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -1.694 2.089 1.341 0.00 0.00 +0.216 C ATOM 34 O LIG 1 -1.862 1.307 2.273 0.00 0.00 -0.276 OA BRANCH 31 35 ATOM 35 C LIG 1 -4.090 2.621 1.181 0.00 0.00 +0.159 C BRANCH 35 38 ATOM 36 N LIG 1 -5.846 0.986 0.641 0.00 0.00 -0.301 N ATOM 37 H LIG 1 -6.220 1.196 1.562 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -4.650 1.532 0.239 0.00 0.00 +0.234 C ATOM 39 O LIG 1 -4.090 1.203 -0.806 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 -6.476 -0.119 -0.093 0.00 0.00 +0.186 C BRANCH 40 41 ATOM 41 C LIG 1 -7.947 -0.145 0.317 0.00 0.00 +0.328 C ATOM 42 O LIG 1 -8.347 0.178 1.432 0.00 0.00 -0.249 OA BRANCH 41 44 ATOM 43 C LIG 1 -10.124 -0.653 -0.381 0.00 0.00 +0.280 C ATOM 44 O LIG 1 -8.736 -0.574 -0.704 0.00 0.00 -0.467 OA ENDBRANCH 41 44 ENDBRANCH 40 41 BRANCH 40 45 ATOM 45 C LIG 1 -5.808 -1.455 0.262 0.00 0.00 +0.069 C BRANCH 45 46 ATOM 46 C LIG 1 -6.130 -2.565 -0.709 0.00 0.00 -0.045 A ATOM 47 C LIG 1 -5.512 -2.599 -1.966 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -5.809 -3.618 -2.872 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -6.726 -4.610 -2.529 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -7.346 -4.585 -1.280 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -7.050 -3.567 -0.372 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 40 45 ENDBRANCH 36 40 ENDBRANCH 35 38 BRANCH 35 52 ATOM 52 C LIG 1 -4.931 3.899 1.058 0.00 0.00 +0.034 C BRANCH 52 53 ATOM 53 C LIG 1 -4.454 5.070 1.942 0.00 0.00 -0.015 C ATOM 54 C LIG 1 -5.319 6.305 1.674 0.00 0.00 +0.007 C ATOM 55 C LIG 1 -4.490 4.727 3.432 0.00 0.00 +0.007 C ENDBRANCH 52 53 ENDBRANCH 35 52 ENDBRANCH 31 35 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 24