REMARK Name = BDB036330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.235 0.139 2.022 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -1.099 -1.032 2.806 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.037 -1.925 2.612 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.111 -3.039 3.515 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -1.196 -2.978 4.354 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.888 -1.664 1.570 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.786 -0.507 0.789 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -2.151 -1.603 4.056 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.210 0.415 1.100 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.466 1.024 1.997 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -4.636 -0.684 -0.717 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -5.659 0.314 -0.630 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -5.444 1.390 -1.432 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -4.272 2.118 -1.530 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -4.229 3.223 -2.394 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -5.357 3.556 -3.130 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -6.490 2.781 -2.972 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -5.341 4.896 -4.199 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -2.831 1.791 -0.585 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -1.948 0.982 -1.409 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -2.374 3.075 -0.095 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -3.295 0.875 0.754 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -6.554 1.714 -2.140 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -3.738 -0.536 0.516 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -4.390 -3.223 -0.897 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -5.344 -2.048 -0.753 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 1.610 -0.267 -0.471 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 3.007 0.299 -0.175 0.00 0.00 -0.031 A ATOM 29 C LIG 1 3.333 1.661 -0.449 0.00 0.00 -0.017 A ATOM 30 C LIG 1 2.348 2.619 -1.060 0.00 0.00 +0.046 C ATOM 31 C LIG 1 4.634 2.104 -0.113 0.00 0.00 +0.119 A ATOM 32 N LIG 1 5.204 3.345 -0.251 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 6.445 3.288 0.210 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 6.658 2.030 0.635 0.00 0.00 -0.243 N ATOM 35 C LIG 1 7.929 1.669 1.205 0.00 0.00 +0.175 C ATOM 36 C LIG 1 5.559 1.235 0.447 0.00 0.00 +0.131 A ATOM 37 C LIG 1 5.280 -0.106 0.694 0.00 0.00 +0.157 A ATOM 38 C LIG 1 3.984 -0.545 0.401 0.00 0.00 +0.052 A BRANCH 37 39 ATOM 39 O LIG 1 6.210 -0.919 1.281 0.00 0.00 -0.404 OA BRANCH 39 40 ATOM 40 C LIG 1 6.604 -1.992 0.430 0.00 0.00 +0.575 C ATOM 41 F LIG 1 7.694 -2.582 0.966 0.00 0.00 -0.133 F ATOM 42 F LIG 1 6.931 -1.544 -0.801 0.00 0.00 -0.133 F ATOM 43 F LIG 1 5.626 -2.917 0.331 0.00 0.00 -0.133 F ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 44 ATOM 44 C LIG 1 1.637 -1.470 -1.430 0.00 0.00 +0.133 C BRANCH 44 45 ATOM 45 C LIG 1 0.321 -2.183 -1.656 0.00 0.00 +0.306 C ATOM 46 O LIG 1 0.253 -3.406 -1.696 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 -0.769 -1.429 -1.879 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 -0.723 -0.450 -1.798 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 27 44 ENDBRANCH 7 27 TORSDOF 10