REMARK Name = BDB052712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.594 1.646 0.162 0.00 0.00 +0.037 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.963 0.955 0.125 0.00 0.00 -0.040 A ATOM 3 C LIG 1 -3.285 -0.026 -0.837 0.00 0.00 -0.046 A ATOM 4 C LIG 1 -2.306 -0.475 -1.888 0.00 0.00 +0.044 C ATOM 5 C LIG 1 -4.562 -0.621 -0.816 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -5.536 -0.265 0.131 0.00 0.00 -0.017 A ATOM 7 C LIG 1 -5.203 0.713 1.074 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -3.942 1.314 1.070 0.00 0.00 +0.005 A BRANCH 6 9 ATOM 9 C LIG 1 -6.863 -0.901 0.132 0.00 0.00 -0.013 A ATOM 10 C LIG 1 -7.370 -1.522 1.280 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -8.626 -2.111 1.244 0.00 0.00 +0.117 A ATOM 12 N LIG 1 -9.393 -2.128 0.144 0.00 0.00 -0.241 NA ATOM 13 C LIG 1 -8.899 -1.529 -0.960 0.00 0.00 +0.113 A ATOM 14 C LIG 1 -7.661 -0.911 -1.015 0.00 0.00 +0.028 A BRANCH 11 15 ATOM 15 N LIG 1 -9.139 -2.756 2.367 0.00 0.00 -0.343 N ATOM 16 H LIG 1 -9.146 -2.146 3.175 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 -10.075 -3.069 2.121 0.00 0.00 +0.144 HD ENDBRANCH 11 15 ENDBRANCH 6 9 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -0.935 1.494 1.557 0.00 0.00 +0.044 C BRANCH 18 22 ATOM 19 C LIG 1 3.352 0.927 1.351 0.00 0.00 +0.121 A ATOM 20 C LIG 1 2.482 -0.124 1.059 0.00 0.00 +0.046 A ATOM 21 C LIG 1 1.099 0.055 1.129 0.00 0.00 +0.007 A ATOM 22 C LIG 1 0.565 1.296 1.498 0.00 0.00 -0.047 A ATOM 23 C LIG 1 1.441 2.344 1.800 0.00 0.00 +0.007 A ATOM 24 C LIG 1 2.826 2.162 1.727 0.00 0.00 +0.046 A BRANCH 19 25 ATOM 25 O LIG 1 4.678 0.618 1.236 0.00 0.00 -0.489 OA BRANCH 25 26 ATOM 26 C LIG 1 5.613 1.691 1.394 0.00 0.00 +0.270 C BRANCH 26 27 ATOM 27 C LIG 1 7.015 1.153 1.102 0.00 0.00 +0.270 C BRANCH 27 28 ATOM 28 O LIG 1 7.286 1.140 -0.313 0.00 0.00 -0.486 OA BRANCH 28 34 ATOM 29 C LIG 1 6.208 -3.842 -2.852 0.00 0.00 +0.044 C ATOM 30 C LIG 1 6.487 -2.539 -2.161 0.00 0.00 -0.047 A ATOM 31 C LIG 1 5.672 -1.425 -2.392 0.00 0.00 +0.027 A ATOM 32 C LIG 1 5.949 -0.201 -1.772 0.00 0.00 +0.084 A ATOM 33 CL LIG 1 4.932 1.144 -2.154 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 7.034 -0.078 -0.894 0.00 0.00 +0.157 A ATOM 35 C LIG 1 7.888 -1.174 -0.717 0.00 0.00 +0.084 A ATOM 36 CL LIG 1 9.341 -1.062 0.216 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 7.610 -2.397 -1.338 0.00 0.00 +0.027 A ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 1 38 ATOM 38 C LIG 1 -1.760 3.122 -0.285 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 N LIG 1 -0.506 3.865 -0.383 0.00 0.00 -0.329 NA ATOM 40 H LIG 1 -0.667 4.742 -0.876 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 0.166 3.338 -0.942 0.00 0.00 +0.118 HD ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 12