REMARK Name = BDB019402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.534 0.808 -2.166 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.999 0.747 -2.160 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.650 1.853 -1.566 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.513 2.990 -2.011 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.395 0.575 -3.557 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.195 1.021 -4.418 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.188 1.594 -3.424 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.475 1.564 -0.956 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.965 1.326 -1.807 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.135 1.257 -0.849 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.456 1.254 0.233 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.287 1.842 0.208 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 4.451 -1.711 1.405 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.110 -0.667 0.742 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.413 0.481 0.355 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.049 0.613 0.637 0.00 0.00 -0.030 A ATOM 17 C LIG 1 2.391 -0.431 1.302 0.00 0.00 +0.006 A ATOM 18 C LIG 1 3.085 -1.583 1.681 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 6.921 -1.981 3.466 0.00 0.00 +0.067 C ATOM 20 C LIG 1 6.259 -3.053 2.677 0.00 0.00 +0.053 A ATOM 21 C LIG 1 5.187 -2.907 1.806 0.00 0.00 +0.042 A ATOM 22 S LIG 1 4.772 -4.438 1.142 0.00 0.00 -0.075 S ATOM 23 C LIG 1 6.037 -5.156 2.044 0.00 0.00 +0.156 A ATOM 24 N LIG 1 6.737 -4.349 2.806 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.582 -0.101 -5.056 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.240 -0.490 -5.661 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.678 1.439 -0.465 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 C LIG 1 -4.203 2.604 0.433 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -3.063 3.336 1.165 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -5.008 3.623 -0.400 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -5.168 2.033 1.499 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -3.055 0.383 0.344 0.00 0.00 -0.298 N ATOM 33 H LIG 1 -2.106 0.611 0.643 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -3.308 -0.956 0.090 0.00 0.00 +0.263 C ATOM 35 O LIG 1 -4.247 -1.342 -0.600 0.00 0.00 -0.269 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.333 -1.925 0.701 0.00 0.00 +0.125 A ATOM 37 N LIG 1 -2.058 -3.037 -0.029 0.00 0.00 -0.250 NA ATOM 38 C LIG 1 -1.181 -3.914 0.502 0.00 0.00 +0.111 A ATOM 39 C LIG 1 -0.557 -3.736 1.727 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -0.856 -2.592 2.460 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -1.760 -1.667 1.944 0.00 0.00 +0.033 A ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 9