REMARK Name = BDB021646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.194 2.171 -0.494 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.066 1.025 -0.110 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -0.875 0.354 0.667 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -0.818 -1.069 0.957 0.00 0.00 +0.149 C ATOM 5 C LIG 1 0.511 -1.446 1.569 0.00 0.00 +0.248 C ATOM 6 O LIG 1 1.415 -1.826 0.547 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 1.921 -0.826 -0.230 0.00 0.00 +0.133 A ATOM 8 C LIG 1 3.157 -1.214 -0.791 0.00 0.00 +0.051 A ATOM 9 C LIG 1 3.900 -0.373 -1.627 0.00 0.00 -0.030 A ATOM 10 C LIG 1 3.374 0.880 -1.921 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.141 1.267 -1.387 0.00 0.00 +0.017 A ATOM 12 C LIG 1 1.380 0.428 -0.536 0.00 0.00 +0.078 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -2.160 1.031 0.945 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -3.129 0.978 -0.256 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -2.813 2.000 -1.215 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -1.853 2.193 -1.133 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.596 1.192 0.182 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -5.120 0.183 1.126 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -6.448 0.581 1.641 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -7.604 0.351 0.690 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -7.507 -0.584 -0.357 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -8.604 -0.802 -1.200 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.800 -0.115 -0.993 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.906 0.798 0.054 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.206 -1.303 -0.614 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -8.815 1.028 0.894 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -5.220 -1.172 0.556 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 C LIG 1 5.229 -0.819 -2.196 0.00 0.00 +0.120 C BRANCH 28 29 ATOM 29 N LIG 1 6.429 -0.488 -1.421 0.00 0.00 -0.291 NA ATOM 30 C LIG 1 6.495 -1.180 -0.126 0.00 0.00 +0.138 C ATOM 31 C LIG 1 7.743 -0.827 0.618 0.00 0.00 +0.033 A ATOM 32 N LIG 1 8.447 0.316 0.330 0.00 0.00 -0.348 N ATOM 33 C LIG 1 9.521 0.435 1.165 0.00 0.00 +0.086 A ATOM 34 C LIG 1 9.512 -0.654 2.010 0.00 0.00 +0.019 A ATOM 35 C LIG 1 8.096 1.212 -0.757 0.00 0.00 +0.137 C ATOM 36 C LIG 1 8.392 -1.451 1.666 0.00 0.00 +0.024 A ATOM 37 C LIG 1 6.670 0.952 -1.263 0.00 0.00 +0.106 C ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 7