REMARK Name = BDB001754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.303 -3.312 -1.132 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.267 -2.341 -0.632 0.00 0.00 -0.024 A ATOM 3 C LIG 1 1.455 -0.944 -0.638 0.00 0.00 +0.109 A ATOM 4 C LIG 1 0.443 -0.088 -0.181 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -0.751 -0.625 0.301 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.935 -2.006 0.361 0.00 0.00 +0.010 A ATOM 7 C LIG 1 0.067 -2.856 -0.111 0.00 0.00 +0.006 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.792 0.295 0.815 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -3.125 0.359 0.168 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -4.077 1.189 0.756 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -5.362 1.300 0.211 0.00 0.00 +0.014 A ATOM 12 C LIG 1 -5.690 0.586 -0.941 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -4.735 -0.227 -1.549 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -3.708 1.974 1.944 0.00 0.00 +0.272 A ATOM 15 O LIG 1 -4.517 2.705 2.506 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -2.408 1.850 2.371 0.00 0.00 -0.242 N ATOM 17 H LIG 1 -2.136 2.383 3.191 0.00 0.00 +0.192 HD ATOM 18 C LIG 1 -3.453 -0.339 -1.002 0.00 0.00 +0.011 A ATOM 19 N LIG 1 -1.467 1.022 1.843 0.00 0.00 -0.170 NA ENDBRANCH 5 8 BRANCH 3 20 ATOM 20 S LIG 1 2.981 -0.217 -1.202 0.00 0.00 +0.059 S ATOM 21 O LIG 1 4.089 -1.022 -0.741 0.00 0.00 -0.153 OA ATOM 22 O LIG 1 2.798 0.112 -2.597 0.00 0.00 -0.153 OA BRANCH 20 23 ATOM 23 N LIG 1 3.076 1.238 -0.389 0.00 0.00 -0.188 NA ATOM 24 H LIG 1 3.169 2.073 -0.966 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 3.518 1.291 1.010 0.00 0.00 +0.133 C BRANCH 25 26 ATOM 26 C LIG 1 5.039 1.412 1.103 0.00 0.00 +0.172 C BRANCH 26 27 ATOM 27 O LIG 1 5.501 2.505 0.310 0.00 0.00 -0.394 OA ATOM 28 H LIG 1 5.540 2.175 -0.606 0.00 0.00 +0.209 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 3 20 TORSDOF 6