REMARK Name = BDB013428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.019 -0.055 1.869 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.724 -1.262 2.532 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.791 -2.255 2.901 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.610 -1.554 2.847 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.638 -0.669 2.516 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.368 0.542 1.863 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.031 0.838 1.561 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.429 0.343 1.468 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -3.785 -0.934 -1.452 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -4.684 -1.159 -0.359 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 -5.524 -0.121 -0.065 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -5.228 1.244 -0.051 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -6.220 2.173 0.311 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -7.499 1.744 0.663 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -7.791 0.384 0.669 0.00 0.00 +0.004 A ATOM 16 S LIG 1 -3.618 1.909 -0.381 0.00 0.00 +0.065 S ATOM 17 O LIG 1 -3.536 2.132 -1.809 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -3.406 2.998 0.551 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -2.527 0.690 0.027 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -6.806 -0.539 0.316 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -2.427 -0.471 -0.900 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -4.912 -2.749 -2.830 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -3.611 -2.268 -2.198 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.531 1.472 1.513 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 3.526 0.852 0.509 0.00 0.00 -0.034 A ATOM 26 C LIG 1 3.164 0.344 -0.774 0.00 0.00 -0.017 A ATOM 27 C LIG 1 1.752 0.305 -1.285 0.00 0.00 +0.046 C ATOM 28 C LIG 1 4.203 -0.193 -1.573 0.00 0.00 +0.116 A ATOM 29 N LIG 1 4.149 -0.763 -2.823 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 5.375 -1.122 -3.174 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 6.195 -0.785 -2.163 0.00 0.00 -0.244 N ATOM 32 C LIG 1 5.517 -0.202 -1.126 0.00 0.00 +0.089 A ATOM 33 C LIG 1 5.902 0.295 0.114 0.00 0.00 +0.030 A ATOM 34 C LIG 1 4.883 0.816 0.914 0.00 0.00 +0.007 A BRANCH 31 35 ATOM 35 C LIG 1 7.612 -1.055 -2.266 0.00 0.00 +0.142 C ATOM 36 C LIG 1 7.974 -2.429 -1.731 0.00 0.00 +0.029 C ENDBRANCH 31 35 ENDBRANCH 24 25 BRANCH 24 37 ATOM 37 C LIG 1 2.142 2.909 1.114 0.00 0.00 +0.133 C BRANCH 37 38 ATOM 38 C LIG 1 3.315 3.848 1.189 0.00 0.00 +0.306 C ATOM 39 O LIG 1 4.214 3.838 2.014 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 3.267 4.806 0.243 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 4.062 5.354 0.409 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 24 37 ENDBRANCH 6 24 TORSDOF 9