REMARK Name = BDB013508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.722 3.835 -1.659 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.494 3.163 -1.105 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.580 2.088 -0.198 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.604 1.486 0.268 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.865 1.888 -0.196 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.933 2.949 -1.108 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.769 3.582 -1.548 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.911 1.506 0.246 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -2.631 0.804 -0.843 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -4.312 0.731 -0.696 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -4.765 2.058 -0.328 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -4.843 0.064 -1.865 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -4.630 -0.328 0.692 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -3.750 -1.319 1.134 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -4.058 -2.023 2.306 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -5.238 -1.774 3.008 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -6.121 -0.800 2.554 0.00 0.00 +0.002 A ATOM 18 O LIG 1 -2.549 -1.677 0.589 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 -2.517 -1.725 -0.843 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -1.597 -2.884 -1.227 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -5.816 -0.074 1.404 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -1.955 -0.406 -1.390 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 3.147 1.188 0.266 0.00 0.00 +0.057 C BRANCH 23 24 ATOM 24 C LIG 1 3.016 -0.350 0.171 0.00 0.00 -0.034 A ATOM 25 C LIG 1 3.036 -1.000 -1.102 0.00 0.00 -0.017 A ATOM 26 C LIG 1 3.236 -0.246 -2.389 0.00 0.00 +0.046 C ATOM 27 C LIG 1 2.821 -2.398 -1.131 0.00 0.00 +0.116 A ATOM 28 N LIG 1 2.749 -3.259 -2.197 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 2.520 -4.480 -1.734 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 2.465 -4.396 -0.393 0.00 0.00 -0.247 N ATOM 31 C LIG 1 2.230 -5.587 0.378 0.00 0.00 +0.175 C ATOM 32 C LIG 1 2.629 -3.110 0.046 0.00 0.00 +0.089 A ATOM 33 C LIG 1 2.626 -2.511 1.302 0.00 0.00 +0.030 A ATOM 34 C LIG 1 2.814 -1.125 1.336 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 3.568 1.723 1.659 0.00 0.00 +0.090 C BRANCH 35 36 ATOM 36 C LIG 1 4.025 3.138 1.623 0.00 0.00 +0.149 A ATOM 37 N LIG 1 3.186 4.217 1.671 0.00 0.00 -0.243 N ATOM 38 H LIG 1 2.174 4.259 1.704 0.00 0.00 +0.192 HD ATOM 39 N LIG 1 3.899 5.349 1.621 0.00 0.00 -0.047 NA ATOM 40 N LIG 1 5.163 4.960 1.545 0.00 0.00 -0.023 NA ATOM 41 N LIG 1 5.259 3.589 1.544 0.00 0.00 -0.114 NA ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 6