REMARK Name = BDB013416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.393 -0.830 -0.665 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.557 -1.788 -1.684 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.785 -1.834 -2.550 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.459 -2.731 -1.900 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.625 -2.731 -1.129 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.808 -1.787 -0.113 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -0.793 -0.838 0.095 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.429 0.241 -0.363 0.00 0.00 +0.144 C BRANCH 8 18 ATOM 9 N LIG 1 4.664 0.106 0.447 0.00 0.00 -0.327 N ATOM 10 C LIG 1 4.625 1.490 0.296 0.00 0.00 +0.056 A ATOM 11 C LIG 1 3.650 2.350 0.849 0.00 0.00 +0.126 A ATOM 12 C LIG 1 3.711 3.753 0.671 0.00 0.00 +0.030 A ATOM 13 C LIG 1 4.728 4.338 -0.069 0.00 0.00 +0.002 A ATOM 14 C LIG 1 5.683 3.525 -0.649 0.00 0.00 +0.002 A ATOM 15 S LIG 1 2.182 1.799 1.701 0.00 0.00 +0.063 S ATOM 16 O LIG 1 2.522 1.644 3.101 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 1.102 2.688 1.312 0.00 0.00 -0.153 OA ATOM 18 N LIG 1 1.800 0.281 1.073 0.00 0.00 -0.171 NA ATOM 19 C LIG 1 2.642 -0.855 1.525 0.00 0.00 +0.128 C ATOM 20 C LIG 1 5.623 2.136 -0.471 0.00 0.00 +0.025 A ATOM 21 C LIG 1 4.129 -0.511 1.671 0.00 0.00 +0.122 C BRANCH 9 23 ATOM 22 C LIG 1 6.841 -1.039 0.098 0.00 0.00 +0.024 C ATOM 23 C LIG 1 5.440 -0.775 -0.437 0.00 0.00 +0.102 C ENDBRANCH 9 23 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 -3.064 -1.719 0.752 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -4.023 -0.632 0.265 0.00 0.00 -0.037 A ATOM 26 C LIG 1 -4.583 -0.681 -1.028 0.00 0.00 +0.036 A ATOM 27 C LIG 1 -5.486 0.317 -1.422 0.00 0.00 +0.113 A ATOM 28 N LIG 1 -6.174 0.482 -2.594 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 -6.914 1.578 -2.485 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -6.684 2.103 -1.265 0.00 0.00 -0.247 N ATOM 31 C LIG 1 -7.351 3.317 -0.883 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -5.806 1.342 -0.541 0.00 0.00 +0.089 A ATOM 33 C LIG 1 -5.266 1.433 0.744 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -4.372 0.424 1.127 0.00 0.00 +0.006 A ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 -3.797 -3.061 0.912 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -4.721 -3.027 2.102 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -4.373 -3.322 3.236 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -5.977 -2.625 1.816 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -6.115 -2.350 0.888 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 6 24 TORSDOF 8