REMARK Name = BDB013426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.105 -2.018 0.805 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.414 -2.179 2.169 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -2.793 -1.923 2.709 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.390 -2.529 3.060 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.924 -2.714 2.620 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.254 -2.555 1.270 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.221 -2.220 0.376 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.134 -1.597 -0.219 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -4.830 0.919 -0.179 0.00 0.00 +0.191 C ATOM 10 O LIG 1 -4.165 1.806 0.736 0.00 0.00 -0.470 OA ATOM 11 C LIG 1 -3.466 2.762 0.062 0.00 0.00 +0.242 A ATOM 12 C LIG 1 -2.183 2.553 -0.397 0.00 0.00 +0.167 A ATOM 13 C LIG 1 -1.531 3.596 -1.060 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -2.183 4.815 -1.215 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -3.469 4.935 -0.714 0.00 0.00 +0.115 A ATOM 16 S LIG 1 -1.387 0.991 -0.283 0.00 0.00 +0.066 S ATOM 17 O LIG 1 -0.574 1.031 0.912 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -0.793 0.756 -1.586 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -2.615 -0.192 -0.111 0.00 0.00 -0.169 NA ATOM 20 N LIG 1 -4.125 3.935 -0.086 0.00 0.00 -0.220 NA ATOM 21 C LIG 1 -3.818 0.049 -0.962 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -6.842 0.838 1.374 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.772 0.030 0.650 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.681 -2.663 0.719 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 3.210 -1.308 0.206 0.00 0.00 -0.034 A ATOM 26 C LIG 1 3.884 -1.204 -1.045 0.00 0.00 -0.017 A ATOM 27 C LIG 1 4.111 -2.397 -1.930 0.00 0.00 +0.046 C ATOM 28 C LIG 1 4.318 0.081 -1.443 0.00 0.00 +0.116 A ATOM 29 N LIG 1 4.969 0.483 -2.585 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 5.157 1.794 -2.520 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 4.633 2.216 -1.355 0.00 0.00 -0.244 N ATOM 32 C LIG 1 4.101 1.185 -0.629 0.00 0.00 +0.089 A ATOM 33 C LIG 1 3.463 1.109 0.606 0.00 0.00 +0.030 A ATOM 34 C LIG 1 3.031 -0.157 1.006 0.00 0.00 +0.007 A BRANCH 31 35 ATOM 35 C LIG 1 4.674 3.620 -1.013 0.00 0.00 +0.142 C ATOM 36 C LIG 1 3.428 4.357 -1.471 0.00 0.00 +0.029 C ENDBRANCH 31 35 ENDBRANCH 24 25 BRANCH 24 37 ATOM 37 C LIG 1 3.735 -3.271 1.659 0.00 0.00 +0.133 C BRANCH 37 38 ATOM 38 C LIG 1 3.473 -4.732 1.889 0.00 0.00 +0.306 C ATOM 39 O LIG 1 3.218 -5.570 1.041 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 3.584 -5.082 3.185 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 3.405 -6.046 3.186 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 24 37 ENDBRANCH 6 24 TORSDOF 9