REMARK Name = BDB039466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.755 0.325 -0.085 0.00 0.00 +0.075 A ATOM 2 N LIG 1 -1.395 1.511 0.045 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -2.683 1.401 0.422 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -3.392 0.227 0.667 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -4.713 0.617 1.033 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -4.775 1.995 1.006 0.00 0.00 +0.089 A ATOM 7 C LIG 1 -2.714 -0.999 0.510 0.00 0.00 -0.021 A ATOM 8 N LIG 1 -3.538 2.452 0.634 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -1.363 -0.914 0.122 0.00 0.00 +0.034 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 5.302 0.210 -0.557 0.00 0.00 -0.282 N ATOM 11 C LIG 1 4.694 0.707 -1.701 0.00 0.00 +0.248 C ATOM 12 O LIG 1 5.219 1.091 -2.728 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 3.249 0.693 -1.453 0.00 0.00 +0.043 A ATOM 14 C LIG 1 2.229 1.133 -2.269 0.00 0.00 +0.014 A ATOM 15 C LIG 1 0.925 1.002 -1.787 0.00 0.00 +0.012 A ATOM 16 C LIG 1 0.649 0.432 -0.513 0.00 0.00 +0.019 A ATOM 17 C LIG 1 1.733 0.004 0.287 0.00 0.00 +0.056 A ATOM 18 CL LIG 1 1.509 -0.657 1.869 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 3.026 0.139 -0.196 0.00 0.00 +0.001 A ATOM 20 C LIG 1 4.328 -0.233 0.431 0.00 0.00 +0.146 C BRANCH 10 27 ATOM 21 O LIG 1 8.328 -2.561 2.446 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 7.950 -1.788 1.571 0.00 0.00 +0.219 C ATOM 23 N LIG 1 7.838 -2.197 0.270 0.00 0.00 -0.255 N ATOM 24 H LIG 1 7.970 -3.195 0.166 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 6.916 -1.665 -0.595 0.00 0.00 +0.240 C ATOM 26 O LIG 1 6.277 -2.399 -1.346 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 6.721 -0.141 -0.520 0.00 0.00 +0.163 C ATOM 28 C LIG 1 7.469 0.492 0.655 0.00 0.00 +0.041 C ATOM 29 C LIG 1 7.464 -0.395 1.888 0.00 0.00 +0.098 C ENDBRANCH 10 27 ENDBRANCH 1 16 BRANCH 8 30 ATOM 30 C LIG 1 -3.141 3.867 0.476 0.00 0.00 +0.130 C ATOM 31 C LIG 1 -4.094 4.679 -0.429 0.00 0.00 +0.192 C ATOM 32 S LIG 1 -3.897 6.075 0.643 0.00 0.00 -0.027 S ATOM 33 O LIG 1 -5.176 6.646 1.008 0.00 0.00 -0.174 OA ATOM 34 O LIG 1 -2.747 6.873 0.280 0.00 0.00 -0.174 OA ATOM 35 C LIG 1 -3.457 4.736 1.715 0.00 0.00 +0.192 C ENDBRANCH 8 30 BRANCH 7 36 ATOM 36 C LIG 1 -3.346 -2.355 0.739 0.00 0.00 +0.120 C BRANCH 36 37 ATOM 37 N LIG 1 -3.282 -3.218 -0.454 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 -4.207 -2.783 -1.514 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -5.559 -3.389 -1.169 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -5.244 -4.571 -0.263 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -3.727 -4.585 -0.144 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 5