REMARK Name = BDB043910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.884 0.837 -1.481 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.065 1.412 -0.520 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.213 2.414 -0.597 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.290 0.839 0.716 0.00 0.00 +0.216 C ATOM 5 O LIG 1 0.132 -0.265 1.042 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.096 1.726 1.641 0.00 0.00 +0.130 C BRANCH 6 7 ATOM 7 C LIG 1 -1.807 0.969 2.718 0.00 0.00 +0.158 C ATOM 8 C LIG 1 -3.137 0.254 2.549 0.00 0.00 +0.168 C ATOM 9 O LIG 1 -3.047 1.580 3.098 0.00 0.00 -0.366 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.840 0.142 1.223 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 N LIG 1 -3.691 -1.206 0.691 0.00 0.00 -0.275 N ATOM 12 H LIG 1 -3.318 -1.324 -0.239 0.00 0.00 +0.152 HD ATOM 13 C LIG 1 -4.309 -2.307 1.197 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -4.933 -2.344 2.246 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.149 -3.332 0.330 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.789 -4.611 0.576 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -4.230 -5.278 1.837 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -4.423 -5.473 -0.642 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -6.316 -4.472 0.630 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.306 0.623 1.303 0.00 0.00 +0.060 C BRANCH 20 21 ATOM 21 C LIG 1 -5.981 0.654 -0.051 0.00 0.00 -0.046 A ATOM 22 C LIG 1 -6.896 -0.344 -0.412 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.495 -0.332 -1.673 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.186 0.677 -2.582 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.278 1.675 -2.233 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.678 1.666 -0.974 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C LIG 1 0.361 -0.453 -2.155 0.00 0.00 +0.028 C BRANCH 27 28 ATOM 28 C LIG 1 -0.834 -0.407 -3.136 0.00 0.00 -0.015 C ATOM 29 C LIG 1 -1.987 0.495 -2.704 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -0.420 -0.103 -4.578 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 1 27 BRANCH 1 31 ATOM 31 C LIG 1 1.370 1.947 -2.451 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 O LIG 1 1.635 3.162 -1.717 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 1.972 2.916 -0.823 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 2.596 1.591 -3.294 0.00 0.00 +0.129 C BRANCH 34 37 ATOM 35 N LIG 1 4.375 2.156 -1.746 0.00 0.00 -0.304 N ATOM 36 H LIG 1 3.903 3.057 -1.770 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 3.744 1.135 -2.425 0.00 0.00 +0.216 C ATOM 38 O LIG 1 4.030 -0.051 -2.290 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 5.089 1.852 -0.508 0.00 0.00 +0.159 C BRANCH 39 40 ATOM 40 C LIG 1 4.026 1.897 0.614 0.00 0.00 +0.234 C ATOM 41 N LIG 1 4.289 1.104 1.703 0.00 0.00 -0.310 N ATOM 42 H LIG 1 5.012 0.398 1.639 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 3.021 2.609 0.533 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C LIG 1 3.312 0.959 2.760 0.00 0.00 +0.139 C BRANCH 44 45 ATOM 45 C LIG 1 3.556 -0.299 3.545 0.00 0.00 -0.030 A ATOM 46 C LIG 1 3.019 -1.516 3.100 0.00 0.00 +0.005 A ATOM 47 C LIG 1 3.266 -2.697 3.800 0.00 0.00 +0.000 A ATOM 48 C LIG 1 4.048 -2.672 4.952 0.00 0.00 +0.000 A ATOM 49 C LIG 1 4.591 -1.469 5.401 0.00 0.00 +0.000 A ATOM 50 C LIG 1 4.351 -0.286 4.698 0.00 0.00 +0.005 A ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 51 ATOM 51 C LIG 1 6.188 2.877 -0.215 0.00 0.00 +0.034 C BRANCH 51 53 ATOM 52 C LIG 1 8.301 4.043 -0.924 0.00 0.00 +0.007 C ATOM 53 C LIG 1 7.301 2.941 -1.282 0.00 0.00 -0.015 C ATOM 54 C LIG 1 8.033 1.607 -1.436 0.00 0.00 +0.007 C ENDBRANCH 51 53 ENDBRANCH 39 51 ENDBRANCH 35 39 ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 21