REMARK Name = BDB013615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.426 -2.008 -0.761 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.417 -1.191 -0.212 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.641 -1.771 0.472 0.00 0.00 -0.025 A ATOM 4 C LIG 1 -1.788 -1.105 1.178 0.00 0.00 +0.110 C ATOM 5 C LIG 1 -2.765 -2.278 1.397 0.00 0.00 +0.030 C ATOM 6 C LIG 1 -1.904 -3.550 1.449 0.00 0.00 +0.037 C ATOM 7 C LIG 1 -0.710 -3.156 0.636 0.00 0.00 -0.043 A ATOM 8 C LIG 1 0.268 -3.984 0.117 0.00 0.00 +0.004 A ATOM 9 C LIG 1 1.331 -3.406 -0.588 0.00 0.00 +0.004 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 -2.455 0.058 0.534 0.00 0.00 -0.169 NA ATOM 11 S LIG 1 -2.736 -0.004 -1.152 0.00 0.00 +0.062 S ATOM 12 O LIG 1 -1.796 0.872 -1.818 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 -2.885 -1.385 -1.561 0.00 0.00 -0.153 OA ATOM 14 C LIG 1 -4.355 0.738 -1.296 0.00 0.00 +0.109 A ATOM 15 C LIG 1 -4.616 2.042 -0.847 0.00 0.00 -0.021 A ATOM 16 C LIG 1 -5.917 2.554 -1.018 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -6.925 1.791 -1.609 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.653 0.500 -2.046 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -3.582 2.918 -0.188 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -3.061 2.426 1.171 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -4.171 2.014 2.142 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -5.373 -0.026 -1.892 0.00 0.00 +0.029 A ATOM 23 C LIG 1 -1.967 1.363 1.055 0.00 0.00 +0.113 C ENDBRANCH 4 10 BRANCH 1 24 ATOM 24 C LIG 1 2.560 -1.336 -1.540 0.00 0.00 +0.060 C BRANCH 24 35 ATOM 25 C LIG 1 3.863 -1.885 1.246 0.00 0.00 +0.046 C ATOM 26 C LIG 1 3.961 -0.562 0.540 0.00 0.00 -0.017 A ATOM 27 C LIG 1 4.662 0.504 1.155 0.00 0.00 +0.116 A ATOM 28 N LIG 1 5.346 0.534 2.345 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 5.852 1.749 2.506 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 5.492 2.479 1.435 0.00 0.00 -0.247 N ATOM 31 C LIG 1 5.912 3.852 1.347 0.00 0.00 +0.175 C ATOM 32 C LIG 1 4.741 1.752 0.551 0.00 0.00 +0.089 A ATOM 33 C LIG 1 4.139 2.045 -0.669 0.00 0.00 +0.030 A ATOM 34 C LIG 1 3.438 1.002 -1.279 0.00 0.00 +0.007 A ATOM 35 C LIG 1 3.334 -0.290 -0.711 0.00 0.00 -0.034 A ENDBRANCH 24 35 BRANCH 24 36 ATOM 36 C LIG 1 3.531 -2.280 -2.270 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 4.372 -1.537 -3.277 0.00 0.00 +0.306 C ATOM 38 O LIG 1 4.003 -1.284 -4.414 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 5.581 -1.155 -2.811 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 5.721 -1.337 -1.861 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 1 24 TORSDOF 6