REMARK Name = BDB044638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.698 -1.259 -1.151 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.469 -1.182 -2.131 0.00 0.00 +0.153 HD ENDROOT BRANCH 1 11 ATOM 3 C LIG 1 -4.328 -1.486 -1.744 0.00 0.00 +0.118 C ATOM 4 C LIG 1 -3.255 -1.474 -2.719 0.00 0.00 +0.042 C ATOM 5 C LIG 1 -1.987 -1.744 -2.361 0.00 0.00 -0.010 C ATOM 6 C LIG 1 -1.664 -2.077 -0.923 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -2.656 -1.427 0.060 0.00 0.00 +0.147 C ATOM 8 N LIG 1 -2.515 -2.085 1.359 0.00 0.00 -0.264 NA ATOM 9 C LIG 1 -1.280 -2.194 1.725 0.00 0.00 +0.217 C ATOM 10 N LIG 1 -0.199 -1.774 0.991 0.00 0.00 -0.225 NA ATOM 11 C LIG 1 -0.312 -1.674 -0.302 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -4.074 -1.504 -0.426 0.00 0.00 +0.046 C BRANCH 3 13 ATOM 13 O LIG 1 -5.598 -1.542 -2.262 0.00 0.00 -0.492 OA BRANCH 13 14 ATOM 14 C LIG 1 -6.216 -0.250 -2.329 0.00 0.00 +0.230 C BRANCH 14 15 ATOM 15 C LIG 1 -7.340 -0.167 -1.297 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -8.100 1.154 -1.424 0.00 0.00 +0.087 C BRANCH 16 17 ATOM 17 N LIG 1 -9.091 1.454 -0.385 0.00 0.00 -0.303 NA BRANCH 17 19 ATOM 18 C LIG 1 -9.452 2.514 1.837 0.00 0.00 +0.020 C ATOM 19 C LIG 1 -8.497 1.755 0.919 0.00 0.00 +0.081 C ENDBRANCH 17 19 BRANCH 17 20 ATOM 20 C LIG 1 -10.259 0.567 -0.375 0.00 0.00 +0.081 C ATOM 21 C LIG 1 -10.197 -0.679 0.507 0.00 0.00 +0.020 C ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 ENDBRANCH 1 11 BRANCH 1 22 ATOM 22 C LIG 1 2.004 -0.818 -0.862 0.00 0.00 +0.032 A ATOM 23 C LIG 1 2.547 -0.725 0.421 0.00 0.00 +0.025 A ATOM 24 C LIG 1 3.867 -0.294 0.632 0.00 0.00 +0.025 A ATOM 25 C LIG 1 4.681 0.056 -0.442 0.00 0.00 +0.035 A ATOM 26 C LIG 1 4.158 -0.042 -1.732 0.00 0.00 +0.025 A ATOM 27 C LIG 1 2.841 -0.473 -1.937 0.00 0.00 +0.025 A BRANCH 25 28 ATOM 28 N LIG 1 6.017 0.483 -0.311 0.00 0.00 -0.269 N ATOM 29 H LIG 1 6.496 0.738 -1.161 0.00 0.00 +0.156 HD ATOM 30 C LIG 1 6.689 0.791 0.852 0.00 0.00 +0.304 C ATOM 31 N LIG 1 8.019 1.062 0.580 0.00 0.00 -0.296 N ATOM 32 H LIG 1 8.396 0.567 -0.214 0.00 0.00 +0.151 HD ATOM 33 O LIG 1 6.220 0.847 1.980 0.00 0.00 -0.253 OA BRANCH 31 34 ATOM 34 C LIG 1 8.957 1.358 1.662 0.00 0.00 +0.074 C ATOM 35 C LIG 1 9.370 0.082 2.406 0.00 0.00 +0.022 C ATOM 36 C LIG 1 10.178 -0.882 1.533 0.00 0.00 +0.002 C ATOM 37 C LIG 1 11.071 -0.185 0.506 0.00 0.00 +0.000 C ATOM 38 C LIG 1 11.425 1.235 0.923 0.00 0.00 +0.002 C ATOM 39 C LIG 1 10.184 2.112 1.119 0.00 0.00 +0.022 C ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 1 22 TORSDOF 11