REMARK Name = BDB013625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.423 -1.819 0.555 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.161 -3.126 1.009 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.221 -3.990 1.634 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -1.139 -3.641 0.885 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -2.171 -2.883 0.326 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.934 -1.583 -0.128 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -0.633 -1.067 0.002 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.793 -1.174 0.634 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 2.390 -0.890 -0.680 0.00 0.00 -0.170 NA BRANCH 9 10 ATOM 10 S LIG 1 2.675 0.694 -1.176 0.00 0.00 +0.066 S ATOM 11 O LIG 1 1.609 1.506 -0.630 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 2.950 0.634 -2.597 0.00 0.00 -0.153 OA BRANCH 10 14 ATOM 13 C LIG 1 4.668 2.456 -0.662 0.00 0.00 +0.242 A ATOM 14 C LIG 1 4.163 1.196 -0.378 0.00 0.00 +0.167 A ATOM 15 C LIG 1 4.854 0.386 0.526 0.00 0.00 +0.035 A ATOM 16 C LIG 1 6.026 0.861 1.109 0.00 0.00 +0.022 A ATOM 17 C LIG 1 6.461 2.128 0.766 0.00 0.00 +0.115 A ATOM 18 N LIG 1 5.811 2.931 -0.101 0.00 0.00 -0.220 NA BRANCH 13 20 ATOM 19 C LIG 1 4.580 4.548 -1.729 0.00 0.00 +0.279 C ATOM 20 O LIG 1 3.992 3.265 -1.547 0.00 0.00 -0.478 OA ENDBRANCH 13 20 ENDBRANCH 10 14 ENDBRANCH 9 10 BRANCH 9 21 ATOM 21 C LIG 1 2.715 -2.024 -1.565 0.00 0.00 +0.137 C BRANCH 21 22 ATOM 22 C LIG 1 4.218 -2.230 -1.749 0.00 0.00 +0.173 C BRANCH 22 23 ATOM 23 O LIG 1 4.472 -3.340 -2.604 0.00 0.00 -0.394 OA ATOM 24 H LIG 1 4.199 -3.080 -3.502 0.00 0.00 +0.209 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 9 21 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 6 25 ATOM 25 C LIG 1 -3.016 -0.684 -0.734 0.00 0.00 +0.060 C BRANCH 25 26 ATOM 26 C LIG 1 -3.524 0.359 0.277 0.00 0.00 -0.034 A ATOM 27 C LIG 1 -3.438 1.757 0.013 0.00 0.00 -0.017 A ATOM 28 C LIG 1 -2.831 2.295 -1.253 0.00 0.00 +0.046 C ATOM 29 C LIG 1 -3.949 2.637 0.994 0.00 0.00 +0.116 A ATOM 30 N LIG 1 -4.009 4.010 1.007 0.00 0.00 -0.129 NA ATOM 31 N LIG 1 -4.581 4.393 2.140 0.00 0.00 -0.065 NA ATOM 32 N LIG 1 -4.868 3.281 2.839 0.00 0.00 -0.247 N ATOM 33 C LIG 1 -5.502 3.399 4.124 0.00 0.00 +0.175 C ATOM 34 C LIG 1 -4.506 2.145 2.167 0.00 0.00 +0.089 A ATOM 35 C LIG 1 -4.605 0.784 2.452 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -4.106 -0.091 1.484 0.00 0.00 +0.007 A ENDBRANCH 25 26 BRANCH 25 37 ATOM 37 C LIG 1 -4.219 -1.400 -1.371 0.00 0.00 +0.133 C BRANCH 37 38 ATOM 38 C LIG 1 -3.812 -2.263 -2.529 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -3.935 -3.476 -2.595 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -3.312 -1.564 -3.563 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -3.097 -2.245 -4.235 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 6 25 TORSDOF 13