REMARK Name = BDB001298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.180 -0.852 -0.191 0.00 0.00 +0.043 C ATOM 2 C LIG 1 0.798 -1.447 -0.541 0.00 0.00 +0.116 C ATOM 3 N LIG 1 -0.249 -0.968 0.369 0.00 0.00 -0.285 N ATOM 4 C LIG 1 -1.545 -0.867 -0.118 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -2.435 -0.300 0.760 0.00 0.00 -0.295 N ATOM 6 H LIG 1 -2.021 0.364 1.396 0.00 0.00 +0.151 HD ATOM 7 O LIG 1 -1.875 -1.256 -1.233 0.00 0.00 -0.253 OA ATOM 8 C LIG 1 0.100 -0.849 1.783 0.00 0.00 +0.109 C ATOM 9 C LIG 1 1.361 -1.624 2.129 0.00 0.00 +0.019 C ATOM 10 C LIG 1 2.548 -1.169 1.281 0.00 0.00 +0.010 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 3.303 -1.185 -1.242 0.00 0.00 +0.095 C BRANCH 11 12 ATOM 12 C LIG 1 3.788 -2.644 -1.189 0.00 0.00 -0.016 A ATOM 13 C LIG 1 5.019 -3.021 -0.627 0.00 0.00 +0.006 A ATOM 14 C LIG 1 5.428 -4.359 -0.597 0.00 0.00 +0.000 A ATOM 15 C LIG 1 4.616 -5.353 -1.132 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.397 -5.010 -1.704 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.991 -3.673 -1.733 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 O LIG 1 2.715 -1.016 -2.556 0.00 0.00 -0.384 OA ATOM 19 H LIG 1 3.314 -1.440 -3.196 0.00 0.00 +0.211 HD ENDBRANCH 11 18 BRANCH 11 20 ATOM 20 C LIG 1 4.453 -0.124 -1.272 0.00 0.00 +0.040 C BRANCH 20 21 ATOM 21 C LIG 1 5.005 0.404 0.056 0.00 0.00 +0.005 C BRANCH 21 22 ATOM 22 C LIG 1 6.260 1.257 -0.167 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 6.828 1.804 1.144 0.00 0.00 +0.160 C BRANCH 23 24 ATOM 24 O LIG 1 5.854 2.542 1.880 0.00 0.00 -0.380 OA BRANCH 24 26 ATOM 25 C LIG 1 6.703 4.800 2.117 0.00 0.00 +0.034 C ATOM 26 C LIG 1 5.686 3.891 1.450 0.00 0.00 +0.156 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 11 20 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 -3.844 -0.039 0.415 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -3.925 1.105 -0.624 0.00 0.00 +0.027 C BRANCH 28 29 ATOM 29 C LIG 1 -5.264 1.843 -0.835 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -6.004 2.189 0.461 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -7.203 3.107 0.206 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -7.894 2.861 -1.136 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -7.666 1.447 -1.649 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -6.179 1.159 -1.867 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -4.569 -1.353 0.013 0.00 0.00 +0.103 C BRANCH 35 36 ATOM 36 N LIG 1 -6.010 -1.395 0.316 0.00 0.00 -0.317 NA ATOM 37 H LIG 1 -6.423 -2.147 -0.237 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 -6.262 -1.672 1.726 0.00 0.00 +0.101 C ENDBRANCH 35 36 ENDBRANCH 27 35 ENDBRANCH 5 27 TORSDOF 14