REMARK Name = BDB014679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.160 -2.434 -2.089 0.00 0.00 -0.481 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -1.787 0.744 -1.167 0.00 0.00 +0.060 A ATOM 3 C LIG 1 -1.527 -0.634 -1.331 0.00 0.00 +0.168 A ATOM 4 C LIG 1 -0.335 -1.082 -1.953 0.00 0.00 +0.149 A ATOM 5 C LIG 1 0.622 -0.151 -2.362 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.386 1.209 -2.196 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -0.802 1.645 -1.614 0.00 0.00 +0.025 A BRANCH 2 11 ATOM 8 N LIG 1 -5.180 3.220 -0.218 0.00 0.00 -0.300 NA ATOM 9 C LIG 1 -4.781 2.735 -1.555 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.099 1.345 -1.601 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -2.975 1.241 -0.640 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -2.926 2.284 0.398 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.363 2.625 0.858 0.00 0.00 +0.103 C BRANCH 8 15 ATOM 14 C LIG 1 -7.272 1.771 -0.060 0.00 0.00 +0.020 C ATOM 15 C LIG 1 -6.621 3.148 0.049 0.00 0.00 +0.081 C ENDBRANCH 8 15 ENDBRANCH 2 11 BRANCH 3 16 ATOM 16 S LIG 1 -2.658 -1.892 -0.743 0.00 0.00 +0.066 S ATOM 17 O LIG 1 -3.755 -1.339 0.024 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -2.939 -2.782 -1.853 0.00 0.00 -0.153 OA BRANCH 16 19 ATOM 19 N LIG 1 -1.696 -2.752 0.418 0.00 0.00 -0.183 NA ATOM 20 C LIG 1 -2.251 -4.091 0.722 0.00 0.00 +0.131 C ATOM 21 C LIG 1 -1.435 -1.977 1.653 0.00 0.00 +0.131 C ENDBRANCH 16 19 ENDBRANCH 3 16 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 0.807 -2.935 -3.005 0.00 0.00 +0.324 C BRANCH 22 23 ATOM 23 C LIG 1 2.183 -3.148 -2.374 0.00 0.00 +0.251 C ATOM 24 N LIG 1 2.163 -3.192 -0.994 0.00 0.00 -0.310 N ATOM 25 H LIG 1 1.310 -2.823 -0.576 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 3.203 -3.279 -3.045 0.00 0.00 -0.272 OA BRANCH 24 27 ATOM 27 C LIG 1 3.401 -3.127 -0.242 0.00 0.00 +0.136 C BRANCH 27 28 ATOM 28 C LIG 1 3.189 -3.066 1.281 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 O LIG 1 4.420 -3.291 1.982 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 4.795 -4.126 1.654 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 2.539 -1.736 1.754 0.00 0.00 +0.117 C BRANCH 31 32 ATOM 32 N LIG 1 3.137 -0.492 1.217 0.00 0.00 -0.295 NA ATOM 33 C LIG 1 4.493 -0.271 1.768 0.00 0.00 +0.120 C ATOM 34 C LIG 1 5.081 1.090 1.442 0.00 0.00 -0.030 A ATOM 35 C LIG 1 4.270 2.154 1.010 0.00 0.00 -0.042 A ATOM 36 C LIG 1 4.847 3.398 0.722 0.00 0.00 +0.004 A ATOM 37 C LIG 1 6.217 3.597 0.895 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.020 2.554 1.352 0.00 0.00 +0.000 A ATOM 39 C LIG 1 2.797 1.926 0.796 0.00 0.00 +0.051 C ATOM 40 C LIG 1 6.455 1.307 1.624 0.00 0.00 +0.005 A ATOM 41 C LIG 1 2.284 0.671 1.520 0.00 0.00 +0.089 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 12