REMARK Name = BDB064968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.427 3.208 -0.937 0.00 0.00 +0.022 C ATOM 2 C LIG 1 0.324 3.677 0.515 0.00 0.00 +0.148 C ATOM 3 C LIG 1 -0.864 2.892 1.066 0.00 0.00 +0.163 C ATOM 4 C LIG 1 -1.880 2.846 -0.099 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -1.052 3.157 -1.369 0.00 0.00 +0.031 C ENDROOT BRANCH 2 6 ATOM 6 O LIG 1 0.024 5.076 0.538 0.00 0.00 -0.389 OA ATOM 7 H LIG 1 -0.378 5.230 1.419 0.00 0.00 +0.210 HD ENDBRANCH 2 6 BRANCH 3 8 ATOM 8 O LIG 1 -1.394 3.546 2.220 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -2.220 3.052 2.410 0.00 0.00 +0.210 HD ENDBRANCH 3 8 BRANCH 4 10 ATOM 10 N LIG 1 -2.497 1.517 -0.238 0.00 0.00 -0.323 N ATOM 11 H LIG 1 -2.934 1.410 -1.160 0.00 0.00 +0.148 HD BRANCH 10 12 ATOM 12 C LIG 1 -3.434 1.118 0.735 0.00 0.00 +0.133 A ATOM 13 C LIG 1 -4.144 -0.063 0.560 0.00 0.00 +0.080 A ATOM 14 C LIG 1 -5.015 -0.436 1.558 0.00 0.00 +0.127 A ATOM 15 N LIG 1 -5.171 0.267 2.693 0.00 0.00 -0.243 NA ATOM 16 C LIG 1 -4.427 1.374 2.794 0.00 0.00 +0.223 A ATOM 17 N LIG 1 -3.557 1.832 1.875 0.00 0.00 -0.220 NA BRANCH 13 18 ATOM 18 C LIG 1 -4.024 -0.860 -0.663 0.00 0.00 +0.198 C ATOM 19 O LIG 1 -4.295 -0.310 -1.730 0.00 0.00 -0.286 OA BRANCH 18 20 ATOM 20 C LIG 1 -3.592 -2.255 -0.570 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -3.675 -3.115 -1.652 0.00 0.00 +0.057 A ATOM 22 S LIG 1 -3.116 -4.691 -1.305 0.00 0.00 -0.104 S ATOM 23 C LIG 1 -2.705 -4.247 0.291 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -3.012 -2.931 0.558 0.00 0.00 +0.019 A ENDBRANCH 18 20 ENDBRANCH 13 18 ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 1 25 ATOM 25 C LIG 1 1.096 1.832 -1.109 0.00 0.00 +0.011 C BRANCH 25 26 ATOM 26 C LIG 1 2.593 1.850 -0.775 0.00 0.00 +0.035 C BRANCH 26 34 ATOM 27 C LIG 1 4.158 -3.776 1.002 0.00 0.00 +0.131 A ATOM 28 C LIG 1 4.749 -4.240 -0.172 0.00 0.00 +0.058 A ATOM 29 BR LIG 1 5.484 -5.980 -0.316 0.00 0.00 -0.047 Br ATOM 30 C LIG 1 4.814 -3.389 -1.271 0.00 0.00 +0.028 A ATOM 31 C LIG 1 4.282 -2.099 -1.175 0.00 0.00 +0.002 A ATOM 32 C LIG 1 3.700 -1.714 0.050 0.00 0.00 +0.073 A ATOM 33 C LIG 1 3.172 -0.432 0.148 0.00 0.00 +0.032 A ATOM 34 C LIG 1 3.202 0.477 -0.925 0.00 0.00 -0.045 A ATOM 35 C LIG 1 3.772 0.075 -2.135 0.00 0.00 +0.004 A ATOM 36 C LIG 1 4.315 -1.204 -2.258 0.00 0.00 +0.010 A ATOM 37 N LIG 1 3.639 -2.537 1.113 0.00 0.00 -0.231 NA BRANCH 27 38 ATOM 38 N LIG 1 4.016 -4.577 2.135 0.00 0.00 -0.342 N ATOM 39 H LIG 1 3.629 -4.002 2.873 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 4.887 -5.021 2.398 0.00 0.00 +0.144 HD ENDBRANCH 27 38 ENDBRANCH 26 34 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 10