REMARK Name = BDB001831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.663 1.584 0.427 0.00 0.00 +0.025 A ATOM 2 C LIG 1 -0.607 2.432 0.092 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.713 2.028 0.311 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.987 0.772 0.870 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.080 -0.073 1.203 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -1.399 0.331 0.983 0.00 0.00 +0.017 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -4.152 2.327 0.008 0.00 0.00 -0.091 C ATOM 8 C LIG 1 -3.014 1.994 0.201 0.00 0.00 -0.066 C BRANCH 7 9 ATOM 9 C LIG 1 -5.545 2.725 -0.235 0.00 0.00 +0.148 C BRANCH 9 12 ATOM 10 C LIG 1 -5.405 0.550 -2.807 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -6.300 0.679 -1.644 0.00 0.00 +0.127 A ATOM 12 C LIG 1 -6.385 1.544 -0.571 0.00 0.00 +0.094 A ATOM 13 N LIG 1 -7.449 1.174 0.226 0.00 0.00 -0.213 NA ATOM 14 C LIG 1 -7.952 0.108 -0.369 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -7.297 -0.246 -1.520 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -9.089 -0.719 0.025 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -9.503 -1.825 -0.733 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -10.596 -2.599 -0.331 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -11.288 -2.277 0.834 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -10.890 -1.183 1.599 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -9.798 -0.410 1.196 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 1 8 BRANCH 4 22 ATOM 22 C LIG 1 2.417 0.328 1.088 0.00 0.00 +0.054 C BRANCH 22 23 ATOM 23 C LIG 1 3.064 -0.248 -0.186 0.00 0.00 +0.132 C BRANCH 23 24 ATOM 24 C LIG 1 4.577 -0.343 -0.050 0.00 0.00 -0.033 A ATOM 25 C LIG 1 5.176 -1.130 0.943 0.00 0.00 +0.005 A ATOM 26 C LIG 1 6.569 -1.202 1.053 0.00 0.00 +0.009 A ATOM 27 C LIG 1 7.404 -0.491 0.177 0.00 0.00 -0.018 A ATOM 28 C LIG 1 6.797 0.292 -0.816 0.00 0.00 +0.009 A ATOM 29 C LIG 1 5.405 0.366 -0.930 0.00 0.00 +0.005 A BRANCH 27 30 ATOM 30 C LIG 1 8.870 -0.569 0.295 0.00 0.00 -0.018 A ATOM 31 C LIG 1 9.531 -1.808 0.302 0.00 0.00 +0.008 A ATOM 32 C LIG 1 10.923 -1.882 0.413 0.00 0.00 +0.001 A ATOM 33 C LIG 1 11.677 -0.716 0.520 0.00 0.00 +0.000 A ATOM 34 C LIG 1 11.041 0.523 0.516 0.00 0.00 +0.001 A ATOM 35 C LIG 1 9.650 0.595 0.403 0.00 0.00 +0.008 A ENDBRANCH 27 30 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 2.464 -1.601 -0.525 0.00 0.00 +0.313 C ATOM 37 O LIG 1 2.185 -2.499 0.256 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 2.272 -1.772 -1.850 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 1.911 -2.680 -1.922 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 23 36 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 10