REMARK Name = BDB053985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.393 1.179 -0.124 0.00 0.00 +0.240 C ATOM 2 N LIG 1 4.668 0.002 -0.068 0.00 0.00 -0.280 N ATOM 3 C LIG 1 5.128 -1.234 0.608 0.00 0.00 +0.189 C ATOM 4 C LIG 1 4.043 -2.320 0.783 0.00 0.00 +0.069 C ATOM 5 C LIG 1 2.654 -1.749 0.885 0.00 0.00 -0.040 A ATOM 6 C LIG 1 2.335 -0.642 0.083 0.00 0.00 -0.023 A ATOM 7 C LIG 1 1.038 -0.109 0.103 0.00 0.00 +0.051 A ATOM 8 C LIG 1 0.062 -0.675 0.924 0.00 0.00 +0.121 A ATOM 9 C LIG 1 0.388 -1.784 1.711 0.00 0.00 +0.046 A ATOM 10 C LIG 1 1.673 -2.327 1.691 0.00 0.00 +0.007 A ATOM 11 C LIG 1 3.414 -0.070 -0.806 0.00 0.00 +0.144 C ATOM 12 O LIG 1 5.075 2.162 -0.785 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 7.809 1.403 0.070 0.00 0.00 +0.009 C ATOM 14 C LIG 1 6.631 1.217 0.685 0.00 0.00 +0.066 C BRANCH 13 15 ATOM 15 C LIG 1 9.152 1.462 0.739 0.00 0.00 +0.137 C BRANCH 15 17 ATOM 16 C LIG 1 10.413 0.134 -1.051 0.00 0.00 +0.007 C ATOM 17 C LIG 1 10.043 0.258 0.419 0.00 0.00 +0.032 C ENDBRANCH 15 17 BRANCH 15 18 ATOM 18 O LIG 1 8.975 1.500 2.155 0.00 0.00 -0.388 OA ATOM 19 H LIG 1 8.707 2.411 2.370 0.00 0.00 +0.210 HD ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 1 14 BRANCH 3 20 ATOM 20 C LIG 1 6.269 -1.874 -0.196 0.00 0.00 +0.326 C ATOM 21 O LIG 1 6.258 -2.031 -1.409 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 7.309 -2.295 0.564 0.00 0.00 -0.479 OA ATOM 23 H LIG 1 7.271 -2.055 1.510 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 3 20 BRANCH 8 24 ATOM 24 O LIG 1 -1.236 -0.266 1.042 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.673 0.896 0.330 0.00 0.00 +0.235 C BRANCH 25 26 ATOM 26 C LIG 1 -2.096 0.561 -1.101 0.00 0.00 +0.100 C BRANCH 26 27 ATOM 27 C LIG 1 -3.374 -0.198 -1.151 0.00 0.00 +0.086 A ATOM 28 C LIG 1 -3.603 -1.548 -1.027 0.00 0.00 +0.126 A ATOM 29 C LIG 1 -2.758 -2.732 -0.801 0.00 0.00 +0.088 C ATOM 30 O LIG 1 -4.946 -1.753 -1.138 0.00 0.00 -0.441 OA ATOM 31 C LIG 1 -5.501 -0.500 -1.333 0.00 0.00 +0.220 A ATOM 32 N LIG 1 -4.572 0.449 -1.346 0.00 0.00 -0.214 NA BRANCH 31 33 ATOM 33 C LIG 1 -6.905 -0.331 -1.488 0.00 0.00 +0.063 C ATOM 34 C LIG 1 -7.454 0.880 -1.679 0.00 0.00 -0.022 C BRANCH 34 35 ATOM 35 C LIG 1 -8.925 1.111 -1.847 0.00 0.00 +0.027 C BRANCH 35 36 ATOM 36 C LIG 1 -9.516 2.148 -0.883 0.00 0.00 +0.007 C BRANCH 36 37 ATOM 37 C LIG 1 -9.636 1.765 0.607 0.00 0.00 -0.017 C ATOM 38 C LIG 1 -10.368 0.441 0.822 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -8.298 1.765 1.346 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 14