REMARK Name = BDB020314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.123 -0.964 0.592 0.00 0.00 +0.143 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.673 -1.177 0.508 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.522 -0.244 1.105 0.00 0.00 -0.286 N ATOM 4 C LIG 1 -3.970 -0.390 0.794 0.00 0.00 +0.179 C ATOM 5 C LIG 1 -4.844 0.253 1.887 0.00 0.00 +0.143 C ATOM 6 N LIG 1 -4.402 1.613 2.193 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -4.976 2.729 1.594 0.00 0.00 +0.408 C ATOM 8 O LIG 1 -4.487 3.852 1.647 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 -3.015 1.692 2.630 0.00 0.00 +0.130 C ATOM 10 C LIG 1 -2.076 1.087 1.573 0.00 0.00 +0.127 C ATOM 11 O LIG 1 -2.146 -2.170 -0.060 0.00 0.00 -0.274 OA BRANCH 4 12 ATOM 12 C LIG 1 -4.313 0.199 -0.597 0.00 0.00 +0.235 C ATOM 13 N LIG 1 -5.469 -0.151 -1.226 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -5.590 0.319 -2.116 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -3.602 1.036 -1.161 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.470 -1.136 -0.880 0.00 0.00 +0.146 C BRANCH 16 17 ATOM 17 C LIG 1 -7.798 -0.450 -0.803 0.00 0.00 +0.007 A ATOM 18 S LIG 1 -8.534 0.179 -2.223 0.00 0.00 -0.100 S ATOM 19 C LIG 1 -9.875 0.772 -1.345 0.00 0.00 +0.045 A ATOM 20 C LIG 1 -9.784 0.478 -0.004 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -8.589 -0.231 0.309 0.00 0.00 +0.013 A ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 4 12 BRANCH 7 22 ATOM 22 O LIG 1 -6.156 2.410 0.932 0.00 0.00 -0.410 OA BRANCH 22 23 ATOM 23 C LIG 1 -6.739 3.458 0.212 0.00 0.00 +0.151 A ATOM 24 C LIG 1 -7.927 4.034 0.666 0.00 0.00 +0.083 A ATOM 25 CL LIG 1 -8.662 3.533 2.143 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 -8.540 5.030 -0.094 0.00 0.00 +0.024 A ATOM 27 C LIG 1 -7.970 5.433 -1.305 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -6.789 4.840 -1.760 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -6.173 3.842 -1.005 0.00 0.00 +0.048 A ENDBRANCH 22 23 ENDBRANCH 7 22 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 N LIG 1 0.269 0.251 -0.199 0.00 0.00 -0.292 NA ATOM 31 C LIG 1 -0.083 0.099 -1.620 0.00 0.00 +0.106 C BRANCH 30 32 ATOM 32 C LIG 1 1.684 0.674 -0.018 0.00 0.00 +0.057 C ATOM 33 C LIG 1 2.055 0.832 1.478 0.00 0.00 +0.019 C ATOM 34 C LIG 1 3.179 1.832 1.765 0.00 0.00 +0.010 C ATOM 35 C LIG 1 4.226 1.904 0.653 0.00 0.00 -0.015 C ATOM 36 C LIG 1 5.038 0.607 0.528 0.00 0.00 +0.027 C ATOM 37 C LIG 1 6.354 1.041 -0.128 0.00 0.00 +0.059 C ATOM 38 N LIG 1 6.509 2.477 0.195 0.00 0.00 -0.312 NA ATOM 39 H LIG 1 6.504 3.003 -0.679 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 5.357 2.875 1.011 0.00 0.00 +0.088 C ATOM 41 C LIG 1 3.547 2.298 -0.684 0.00 0.00 +0.010 C ATOM 42 C LIG 1 2.043 1.982 -0.752 0.00 0.00 +0.019 C BRANCH 37 43 ATOM 43 C LIG 1 7.542 0.189 0.350 0.00 0.00 +0.053 C BRANCH 43 44 ATOM 44 C LIG 1 8.768 0.331 -0.523 0.00 0.00 -0.046 A ATOM 45 C LIG 1 9.646 1.408 -0.343 0.00 0.00 +0.004 A ATOM 46 C LIG 1 10.776 1.545 -1.151 0.00 0.00 +0.000 A ATOM 47 C LIG 1 11.038 0.607 -2.148 0.00 0.00 +0.000 A ATOM 48 C LIG 1 10.169 -0.466 -2.339 0.00 0.00 +0.000 A ATOM 49 C LIG 1 9.038 -0.603 -1.532 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 37 43 ENDBRANCH 30 32 ENDBRANCH 1 30 BRANCH 1 50 ATOM 50 C LIG 1 0.630 -2.254 0.173 0.00 0.00 +0.028 C BRANCH 50 51 ATOM 51 C LIG 1 0.472 -3.382 1.206 0.00 0.00 +0.003 C BRANCH 51 52 ATOM 52 C LIG 1 1.298 -4.630 0.867 0.00 0.00 +0.015 C BRANCH 52 53 ATOM 53 C LIG 1 0.779 -5.375 -0.374 0.00 0.00 +0.084 C BRANCH 53 55 ATOM 54 C LIG 1 1.331 -7.663 0.280 0.00 0.00 +0.104 C ATOM 55 N LIG 1 1.477 -6.619 -0.729 0.00 0.00 -0.308 NA ATOM 56 C LIG 1 2.880 -6.409 -1.071 0.00 0.00 +0.104 C ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 15