REMARK Name = BDB044231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.065 -0.543 -0.003 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.390 -0.097 -0.642 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.614 -0.705 0.144 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.084 0.326 -0.757 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.747 1.320 -1.402 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.504 0.712 -1.123 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.669 -0.166 -1.628 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.393 -0.888 -2.968 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.329 -1.999 -2.843 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.472 -3.119 -3.878 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.096 -2.619 -5.172 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.498 -2.057 -4.939 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.696 -1.463 -3.541 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.947 1.719 -0.018 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.789 2.728 -0.590 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.246 3.226 -1.226 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.676 1.058 1.184 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.916 -0.053 1.669 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.516 -0.580 2.229 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.916 2.085 2.310 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -6.553 2.632 4.148 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.693 1.528 3.524 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -4.758 0.964 4.598 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 1.253 -0.254 -0.576 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.305 0.565 -1.175 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.304 -1.134 -0.502 0.00 0.00 +0.217 C ATOM 27 O LIG 1 2.199 -2.236 0.027 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.592 -0.621 -1.141 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 4.652 -1.741 -1.185 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 5.926 -1.337 -1.891 0.00 0.00 -0.047 A ATOM 31 C LIG 1 5.947 -1.156 -3.280 0.00 0.00 +0.003 A ATOM 32 C LIG 1 7.118 -0.753 -3.923 0.00 0.00 +0.000 A ATOM 33 C LIG 1 8.279 -0.532 -3.184 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.272 -0.718 -1.802 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.100 -1.118 -1.157 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 4.081 0.673 -0.461 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 C LIG 1 4.446 0.516 1.009 0.00 0.00 +0.216 C ATOM 38 N LIG 1 5.123 1.575 1.603 0.00 0.00 -0.297 N ATOM 39 C LIG 1 5.122 2.946 1.075 0.00 0.00 +0.136 C ATOM 40 C LIG 1 6.328 3.745 1.579 0.00 0.00 +0.179 C ATOM 41 O LIG 1 6.417 3.706 3.010 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 6.577 2.352 3.460 0.00 0.00 +0.179 C ATOM 43 C LIG 1 5.385 1.487 3.045 0.00 0.00 +0.136 C ATOM 44 O LIG 1 4.154 -0.498 1.641 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.113 -0.218 1.502 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 -0.189 -1.434 2.361 0.00 0.00 +0.038 A ATOM 47 N LIG 1 0.781 -2.408 2.377 0.00 0.00 -0.348 N ATOM 48 H LIG 1 1.613 -2.439 1.790 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 0.387 -3.364 3.268 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -0.759 -3.056 3.833 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 -1.122 -1.856 3.282 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18