REMARK Name = BDB045707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.084 1.353 0.765 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.034 1.711 -0.051 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.283 1.095 0.148 0.00 0.00 +0.164 C ATOM 4 C LIG 1 2.100 1.505 -1.084 0.00 0.00 +0.065 C ATOM 5 C LIG 1 1.037 1.714 -2.150 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.127 2.327 -1.366 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.937 0.508 1.657 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.949 1.652 1.421 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.824 0.872 2.122 0.00 0.00 -0.310 N ATOM 10 H LIG 1 3.178 1.329 2.952 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.788 2.818 1.794 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.027 -0.556 2.000 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.962 -0.924 0.875 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.692 -2.047 0.078 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.556 -2.413 -0.959 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.716 -1.669 -1.213 0.00 0.00 -0.010 A ATOM 17 C LIG 1 5.998 -0.559 -0.409 0.00 0.00 +0.009 A ATOM 18 C LIG 1 5.134 -0.194 0.629 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 6.629 -2.051 -2.287 0.00 0.00 +0.042 A ATOM 20 C LIG 1 7.951 -2.473 -2.235 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.779 -2.684 -1.017 0.00 0.00 +0.067 C ATOM 22 N LIG 1 8.528 -2.742 -3.469 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 7.650 -2.531 -4.422 0.00 0.00 +0.156 A ATOM 24 S LIG 1 6.105 -1.994 -3.924 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 0.683 0.439 -2.689 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.147 0.541 -3.188 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -2.454 2.058 0.567 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 -3.749 0.172 -0.338 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -3.453 1.000 0.725 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -3.519 0.590 1.651 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -3.428 0.426 -1.500 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 -4.578 -1.073 0.030 0.00 0.00 +0.159 C BRANCH 32 35 ATOM 33 C LIG 1 -8.084 0.066 -0.842 0.00 0.00 +0.109 C ATOM 34 C LIG 1 -6.897 -0.249 0.029 0.00 0.00 +0.211 C ATOM 35 N LIG 1 -5.875 -0.901 -0.624 0.00 0.00 -0.304 N ATOM 36 H LIG 1 -5.846 -0.817 -1.635 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -6.854 0.068 1.214 0.00 0.00 -0.276 OA ENDBRANCH 32 35 BRANCH 32 38 ATOM 38 C LIG 1 -3.893 -2.348 -0.482 0.00 0.00 +0.034 C BRANCH 38 39 ATOM 39 C LIG 1 -2.487 -2.603 0.098 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -1.880 -3.854 -0.541 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -2.498 -2.752 1.620 0.00 0.00 +0.007 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 42 ATOM 42 C LIG 1 -2.683 3.256 1.541 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -2.536 2.865 3.023 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -1.680 4.384 1.233 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -4.104 3.824 1.327 0.00 0.00 +0.013 C ENDBRANCH 27 42 ENDBRANCH 1 27 TORSDOF 12