REMARK Name = BDB047751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.786 -1.990 0.508 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.288 -0.753 0.943 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.396 0.288 1.215 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.021 0.136 1.088 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.495 -1.101 0.683 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.904 -1.172 0.601 0.00 0.00 +0.136 A ATOM 7 N LIG 1 2.691 -0.094 0.824 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 2.070 1.028 1.206 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.754 1.189 1.355 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.405 -2.158 0.383 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -2.256 -4.215 -0.240 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.716 -2.959 0.237 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.512 -2.389 0.207 0.00 0.00 -0.269 N ATOM 14 H LIG 1 2.056 -3.205 0.597 0.00 0.00 +0.156 HD BRANCH 13 15 ATOM 15 C LIG 1 3.816 -2.593 -0.062 0.00 0.00 +0.199 A ATOM 16 N LIG 1 4.684 -1.565 -0.311 0.00 0.00 -0.322 N ATOM 17 H LIG 1 4.398 -0.597 -0.303 0.00 0.00 +0.169 HD ATOM 18 C LIG 1 5.934 -2.084 -0.541 0.00 0.00 +0.123 A ATOM 19 C LIG 1 5.731 -3.449 -0.467 0.00 0.00 +0.145 A ATOM 20 N LIG 1 4.429 -3.749 -0.150 0.00 0.00 -0.222 NA BRANCH 18 21 ATOM 21 C LIG 1 7.156 -1.372 -0.836 0.00 0.00 +0.266 C ATOM 22 N LIG 1 7.146 -0.049 -0.426 0.00 0.00 -0.280 N ATOM 23 H LIG 1 6.381 0.239 0.165 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 8.102 -1.933 -1.375 0.00 0.00 -0.268 OA BRANCH 22 25 ATOM 25 C LIG 1 8.152 0.921 -0.628 0.00 0.00 +0.034 A ATOM 26 C LIG 1 7.970 2.166 -0.007 0.00 0.00 +0.026 A ATOM 27 C LIG 1 8.915 3.184 -0.162 0.00 0.00 +0.040 A ATOM 28 C LIG 1 10.041 2.959 -0.942 0.00 0.00 +0.124 A ATOM 29 F LIG 1 10.946 3.934 -1.093 0.00 0.00 -0.205 F ATOM 30 C LIG 1 10.236 1.736 -1.569 0.00 0.00 +0.040 A ATOM 31 C LIG 1 9.291 0.717 -1.414 0.00 0.00 +0.026 A ENDBRANCH 22 25 ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 -3.652 -0.663 1.043 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.250 0.493 1.629 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -4.544 1.563 0.577 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -5.565 1.107 -0.477 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -6.907 0.849 0.069 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 -7.543 2.077 0.598 0.00 0.00 +0.112 C ATOM 38 C LIG 1 -9.076 1.983 0.591 0.00 0.00 +0.175 C ATOM 39 O LIG 1 -9.614 1.866 -0.733 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -8.738 1.175 -1.635 0.00 0.00 +0.175 C ATOM 41 C LIG 1 -7.786 0.198 -0.927 0.00 0.00 +0.112 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 10