REMARK Name = BDB013517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.926 -2.521 1.907 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -2.611 -2.418 1.183 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -2.427 -1.573 0.070 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.179 -1.577 -0.588 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.103 -2.351 -0.131 0.00 0.00 -0.043 A ATOM 6 C LIG 1 -0.292 -3.147 1.004 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.530 -3.183 1.647 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -3.540 -0.699 -0.487 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -3.105 0.663 -0.867 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -3.991 1.441 -2.081 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -3.325 2.676 -2.431 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -4.293 0.451 -3.095 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -5.501 1.844 -1.264 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -5.492 2.682 -0.154 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -6.702 3.069 0.427 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -7.910 2.573 -0.066 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -7.914 1.704 -1.157 0.00 0.00 +0.002 A ATOM 18 O LIG 1 -4.359 3.219 0.381 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 -3.513 2.296 1.088 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -4.239 1.451 2.137 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -6.710 1.344 -1.764 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -2.524 1.526 0.194 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 1.221 -2.329 -0.886 0.00 0.00 +0.030 C BRANCH 23 24 ATOM 24 C LIG 1 1.477 -3.690 -1.555 0.00 0.00 +0.128 C BRANCH 24 25 ATOM 25 C LIG 1 0.684 -3.840 -2.829 0.00 0.00 +0.305 C ATOM 26 O LIG 1 1.154 -3.641 -3.939 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 -0.598 -4.218 -2.640 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 -0.861 -4.279 -1.700 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 2.374 -1.921 0.057 0.00 0.00 +0.018 C BRANCH 29 30 ATOM 30 C LIG 1 3.614 -1.427 -0.699 0.00 0.00 +0.096 C BRANCH 30 31 ATOM 31 C LIG 1 4.734 -1.018 0.248 0.00 0.00 +0.216 C ATOM 32 N LIG 1 5.865 -0.449 -0.330 0.00 0.00 -0.300 N ATOM 33 C LIG 1 5.965 -0.097 -1.740 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.638 -1.206 1.461 0.00 0.00 -0.276 OA BRANCH 32 35 ATOM 35 C LIG 1 6.896 0.091 0.556 0.00 0.00 +0.142 C BRANCH 35 36 ATOM 36 C LIG 1 6.763 1.583 0.760 0.00 0.00 -0.030 A ATOM 37 C LIG 1 5.782 2.096 1.622 0.00 0.00 +0.005 A ATOM 38 C LIG 1 5.647 3.473 1.802 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.488 4.352 1.123 0.00 0.00 +0.000 A ATOM 40 C LIG 1 7.465 3.855 0.261 0.00 0.00 +0.000 A ATOM 41 C LIG 1 7.602 2.478 0.079 0.00 0.00 +0.005 A ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 5 23 TORSDOF 11