REMARK Name = BDB015831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.583 -1.700 -1.927 0.00 0.00 +0.106 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.329 -1.680 -0.295 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.125 -2.184 -0.731 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.339 -2.902 -0.187 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.971 -0.836 -0.919 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.812 -2.262 1.050 0.00 0.00 +0.161 C BRANCH 6 7 ATOM 7 N LIG 1 -2.564 -1.219 1.741 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -3.422 -0.921 1.294 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.861 -0.207 2.372 0.00 0.00 +0.214 C ATOM 10 O LIG 1 -0.644 -0.231 2.531 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.754 0.909 2.876 0.00 0.00 +0.096 C BRANCH 11 12 ATOM 12 C LIG 1 -1.984 2.178 3.250 0.00 0.00 +0.014 C BRANCH 12 13 ATOM 13 C LIG 1 -1.294 2.878 2.071 0.00 0.00 +0.035 C BRANCH 13 14 ATOM 14 C LIG 1 -2.251 3.348 1.003 0.00 0.00 -0.047 A ATOM 15 C LIG 1 -3.061 4.471 1.214 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -3.960 4.890 0.231 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.057 4.190 -0.970 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.258 3.069 -1.188 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.357 2.651 -0.208 0.00 0.00 +0.003 A ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 20 C LIG 1 -3.945 -3.380 0.126 0.00 0.00 +0.009 C ATOM 21 C LIG 1 -2.604 -3.571 0.844 0.00 0.00 +0.012 C ATOM 22 C LIG 1 -2.833 -4.283 2.181 0.00 0.00 +0.009 C ENDBRANCH 6 21 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.193 -1.971 -3.235 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -0.532 -3.434 -3.432 0.00 0.00 -0.046 A ATOM 25 C LIG 1 -1.843 -3.892 -3.238 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -2.153 -5.243 -3.396 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -1.156 -6.151 -3.754 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.149 -5.706 -3.956 0.00 0.00 +0.000 A ATOM 29 C LIG 1 0.461 -4.355 -3.795 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 1 30 ATOM 30 C LIG 1 0.987 -0.207 -1.757 0.00 0.00 +0.135 C BRANCH 30 31 ATOM 31 O LIG 1 1.683 -0.054 -0.513 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 1.064 -0.336 0.187 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 1.869 0.309 -2.904 0.00 0.00 +0.042 C BRANCH 33 34 ATOM 34 C LIG 1 2.614 1.599 -2.553 0.00 0.00 +0.098 C BRANCH 34 35 ATOM 35 C LIG 1 3.961 1.336 -1.898 0.00 0.00 +0.213 C ATOM 36 N LIG 1 4.406 2.387 -1.123 0.00 0.00 -0.315 N ATOM 37 H LIG 1 3.713 3.039 -0.773 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 4.627 0.327 -2.111 0.00 0.00 -0.276 OA BRANCH 36 39 ATOM 39 C LIG 1 5.653 2.299 -0.386 0.00 0.00 +0.109 C BRANCH 39 40 ATOM 40 C LIG 1 5.526 1.520 0.926 0.00 0.00 +0.054 C BRANCH 40 41 ATOM 41 C LIG 1 4.684 2.241 1.952 0.00 0.00 -0.046 A ATOM 42 C LIG 1 3.357 1.853 2.181 0.00 0.00 +0.004 A ATOM 43 C LIG 1 2.575 2.524 3.122 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.109 3.592 3.840 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.428 3.990 3.618 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.212 3.318 2.679 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 18