REMARK Name = BDB013628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.815 -1.302 -3.124 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.621 -0.564 -2.584 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.677 0.189 -1.396 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.478 0.874 -0.967 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.690 0.812 -1.674 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.730 0.041 -2.840 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.590 -0.633 -3.288 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.946 0.337 -0.573 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 1.745 0.098 0.878 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 2.896 0.810 1.909 0.00 0.00 +0.065 S ATOM 11 O LIG 1 3.082 2.174 1.453 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 2.533 0.536 3.281 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 4.381 -0.079 1.544 0.00 0.00 +0.147 A ATOM 14 C LIG 1 4.436 -1.461 1.706 0.00 0.00 +0.147 A ATOM 15 C LIG 1 5.633 -2.140 1.475 0.00 0.00 +0.047 A ATOM 16 C LIG 1 6.761 -1.443 1.041 0.00 0.00 +0.004 A ATOM 17 C LIG 1 6.700 -0.062 0.853 0.00 0.00 +0.002 A ATOM 18 O LIG 1 3.377 -2.209 2.137 0.00 0.00 -0.489 OA ATOM 19 C LIG 1 2.375 -2.337 1.121 0.00 0.00 +0.246 C ATOM 20 C LIG 1 5.512 0.624 1.109 0.00 0.00 +0.032 A ATOM 21 C LIG 1 1.290 -1.270 1.257 0.00 0.00 +0.151 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 22 ATOM 22 C LIG 1 -2.907 1.555 -1.119 0.00 0.00 +0.060 C BRANCH 22 23 ATOM 23 C LIG 1 -3.615 0.734 -0.036 0.00 0.00 -0.034 A ATOM 24 C LIG 1 -3.643 1.151 1.253 0.00 0.00 +0.054 A ATOM 25 C LIG 1 -4.315 0.383 2.241 0.00 0.00 +0.179 A ATOM 26 N LIG 1 -4.933 -0.800 1.841 0.00 0.00 -0.200 N ATOM 27 N LIG 1 -5.500 -1.357 2.935 0.00 0.00 -0.039 NA ATOM 28 N LIG 1 -5.234 -0.539 3.945 0.00 0.00 -0.022 NA ATOM 29 C LIG 1 -4.913 -1.245 0.524 0.00 0.00 +0.117 A ATOM 30 N LIG 1 -4.500 0.545 3.532 0.00 0.00 -0.108 NA ATOM 31 C LIG 1 -4.279 -0.521 -0.413 0.00 0.00 +0.024 A ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C LIG 1 -3.870 2.067 -2.205 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 -4.930 2.964 -1.634 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -6.131 2.757 -1.663 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -4.437 4.088 -1.085 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -5.230 4.579 -0.779 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 22 32 ENDBRANCH 5 22 TORSDOF 7