REMARK Name = BDB019510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.688 2.625 1.242 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -1.713 1.658 1.124 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -2.358 0.421 1.305 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -1.559 -0.745 1.212 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.173 -0.653 0.996 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.460 0.581 0.826 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -3.748 0.699 1.578 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -4.836 -0.263 1.908 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.326 1.746 0.882 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -3.912 2.067 1.485 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.911 0.663 0.590 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.556 -0.130 -0.355 0.00 0.00 +0.121 A ATOM 13 N LIG 1 3.887 -0.104 -0.621 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 4.667 0.742 0.084 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.103 1.591 1.036 0.00 0.00 +0.044 A ATOM 16 C LIG 1 2.729 1.549 1.292 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 6.053 0.795 -0.164 0.00 0.00 -0.313 N ATOM 18 C LIG 1 6.855 0.441 1.026 0.00 0.00 +0.122 C ATOM 19 C LIG 1 8.375 0.529 0.730 0.00 0.00 +0.103 C ATOM 20 N LIG 1 8.856 -0.130 -0.498 0.00 0.00 -0.297 NA ATOM 21 C LIG 1 7.962 0.184 -1.630 0.00 0.00 +0.103 C ATOM 22 C LIG 1 6.449 0.029 -1.363 0.00 0.00 +0.122 C BRANCH 20 23 ATOM 23 C LIG 1 9.239 -1.545 -0.392 0.00 0.00 +0.051 C ATOM 24 C LIG 1 10.650 -1.625 0.211 0.00 0.00 +0.024 C ATOM 25 C LIG 1 8.302 -2.473 0.386 0.00 0.00 +0.024 C ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 26 ATOM 26 C LIG 1 -2.124 -2.104 1.315 0.00 0.00 +0.245 C ATOM 27 N LIG 1 -3.091 -2.401 0.386 0.00 0.00 -0.307 N ATOM 28 H LIG 1 -3.256 -1.752 -0.374 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -1.679 -2.893 2.137 0.00 0.00 -0.270 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.610 -3.740 0.219 0.00 0.00 +0.145 C BRANCH 30 31 ATOM 31 C LIG 1 -5.098 -3.665 0.050 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -5.559 -3.272 -1.321 0.00 0.00 +0.254 A ATOM 33 O LIG 1 -4.770 -2.955 -2.206 0.00 0.00 -0.268 OA ATOM 34 N LIG 1 -6.914 -3.259 -1.533 0.00 0.00 -0.326 N ATOM 35 H LIG 1 -7.205 -2.998 -2.467 0.00 0.00 +0.169 HD ATOM 36 C LIG 1 -7.854 -3.545 -0.575 0.00 0.00 +0.016 A ATOM 37 C LIG 1 -9.292 -3.468 -0.985 0.00 0.00 +0.063 C ATOM 38 C LIG 1 -7.446 -3.874 0.659 0.00 0.00 +0.024 A ATOM 39 C LIG 1 -6.030 -3.942 0.991 0.00 0.00 -0.039 A ATOM 40 C LIG 1 -5.734 -4.314 2.419 0.00 0.00 +0.044 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 4 26 BRANCH 1 41 ATOM 41 S LIG 1 -2.474 4.280 0.882 0.00 0.00 +0.061 S ATOM 42 O LIG 1 -3.734 4.919 1.215 0.00 0.00 -0.152 OA ATOM 43 O LIG 1 -1.241 4.658 1.546 0.00 0.00 -0.152 OA BRANCH 41 44 ATOM 44 C LIG 1 -2.255 4.466 -0.917 0.00 0.00 +0.112 C ATOM 45 C LIG 1 -0.840 4.702 -1.390 0.00 0.00 +0.034 C ATOM 46 C LIG 1 -1.806 5.858 -1.307 0.00 0.00 +0.034 C BRANCH 44 47 ATOM 47 C LIG 1 -3.295 3.711 -1.690 0.00 0.00 +0.058 C BRANCH 47 49 ATOM 48 C LIG 1 -4.257 4.448 -3.896 0.00 0.00 +0.004 C ATOM 49 C LIG 1 -3.281 3.862 -3.189 0.00 0.00 -0.032 C ENDBRANCH 47 49 ENDBRANCH 44 47 ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 10