REMARK Name = BDB036084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.368 0.831 1.146 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.121 0.569 -0.023 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.494 0.589 -1.272 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.124 0.846 -1.367 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.621 1.068 -0.209 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.001 1.090 1.046 0.00 0.00 +0.060 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.071 1.346 -0.324 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.953 0.593 0.449 0.00 0.00 -0.297 N ATOM 9 C LIG 1 2.619 -0.705 1.053 0.00 0.00 +0.108 C ATOM 10 C LIG 1 3.831 -1.636 1.120 0.00 0.00 +0.027 C ATOM 11 C LIG 1 4.969 -1.000 1.906 0.00 0.00 -0.012 C ATOM 12 C LIG 1 6.222 -1.845 2.112 0.00 0.00 +0.071 C ATOM 13 C LIG 1 5.293 -1.585 3.266 0.00 0.00 +0.025 C ATOM 14 C LIG 1 5.050 0.517 1.764 0.00 0.00 +0.027 C ATOM 15 C LIG 1 4.356 1.000 0.487 0.00 0.00 +0.108 C ATOM 16 O LIG 1 2.429 2.242 -1.084 0.00 0.00 -0.270 OA BRANCH 12 17 ATOM 17 C LIG 1 7.526 -1.251 2.152 0.00 0.00 -0.093 C ATOM 18 C LIG 1 8.611 -0.737 2.206 0.00 0.00 -0.066 C BRANCH 18 19 ATOM 19 C LIG 1 9.886 -0.101 2.284 0.00 0.00 +0.030 A ATOM 20 C LIG 1 10.814 -0.215 1.264 0.00 0.00 -0.003 A ATOM 21 C LIG 1 10.741 -0.961 -0.025 0.00 0.00 +0.146 C ATOM 22 N LIG 1 12.018 -0.644 -0.648 0.00 0.00 -0.282 N ATOM 23 C LIG 1 12.814 0.153 0.152 0.00 0.00 +0.248 C ATOM 24 O LIG 1 13.941 0.551 -0.065 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 12.044 0.435 1.367 0.00 0.00 +0.043 A ATOM 26 C LIG 1 12.402 1.204 2.459 0.00 0.00 +0.013 A ATOM 27 C LIG 1 11.470 1.322 3.490 0.00 0.00 +0.002 A ATOM 28 C LIG 1 10.222 0.674 3.404 0.00 0.00 +0.017 A BRANCH 22 29 ATOM 29 C LIG 1 12.376 -1.161 -1.964 0.00 0.00 +0.163 C ATOM 30 C LIG 1 13.634 -2.027 -1.881 0.00 0.00 +0.240 C ATOM 31 O LIG 1 13.658 -3.100 -1.280 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 14.771 -1.528 -2.466 0.00 0.00 -0.255 N ATOM 33 H LIG 1 15.599 -2.099 -2.380 0.00 0.00 +0.158 HD ATOM 34 C LIG 1 14.956 -0.312 -3.073 0.00 0.00 +0.219 C ATOM 35 O LIG 1 16.052 -0.006 -3.540 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 13.774 0.623 -3.127 0.00 0.00 +0.098 C ATOM 37 C LIG 1 12.448 -0.114 -3.072 0.00 0.00 +0.041 C ENDBRANCH 22 29 ENDBRANCH 18 19 ENDBRANCH 12 17 ENDBRANCH 5 7 BRANCH 2 38 ATOM 38 N LIG 1 -3.497 0.311 0.158 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -3.789 0.386 1.127 0.00 0.00 +0.155 HD ATOM 40 C LIG 1 -4.427 -0.082 -0.788 0.00 0.00 +0.235 C ATOM 41 O LIG 1 -4.194 -0.301 -1.974 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -5.849 -0.174 -0.198 0.00 0.00 +0.149 C ATOM 43 C LIG 1 -6.657 1.087 -0.566 0.00 0.00 +0.061 C ATOM 44 C LIG 1 -8.057 0.540 -0.974 0.00 0.00 +0.038 C ATOM 45 C LIG 1 -8.342 0.670 -2.463 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -9.671 1.030 -2.653 0.00 0.00 +0.034 A ATOM 47 C LIG 1 -10.212 1.101 -3.918 0.00 0.00 +0.055 A ATOM 48 C LIG 1 -9.357 0.857 -4.995 0.00 0.00 +0.145 A ATOM 49 N LIG 1 -8.037 0.520 -4.824 0.00 0.00 -0.251 NA ATOM 50 N LIG 1 -10.383 1.168 -1.433 0.00 0.00 -0.343 N ATOM 51 H LIG 1 -11.045 1.940 -1.481 0.00 0.00 +0.146 HD ATOM 52 C LIG 1 -7.557 0.418 -3.563 0.00 0.00 +0.117 A ATOM 53 C LIG 1 -9.277 1.367 -0.479 0.00 0.00 +0.115 C ATOM 54 C LIG 1 -8.030 -0.989 -0.642 0.00 0.00 +0.068 C ATOM 55 N LIG 1 -6.598 -1.298 -0.781 0.00 0.00 -0.301 NA ATOM 56 H LIG 1 -6.314 -2.187 -0.386 0.00 0.00 +0.123 HD BRANCH 43 57 ATOM 57 C LIG 1 -6.593 2.151 0.522 0.00 0.00 -0.005 A ATOM 58 C LIG 1 -6.148 3.444 0.193 0.00 0.00 +0.145 A ATOM 59 F LIG 1 -5.805 3.712 -1.076 0.00 0.00 -0.204 F ATOM 60 C LIG 1 -6.063 4.451 1.156 0.00 0.00 +0.076 A ATOM 61 CL LIG 1 -5.512 6.026 0.733 0.00 0.00 -0.081 Cl ATOM 62 C LIG 1 -6.429 4.185 2.473 0.00 0.00 +0.023 A ATOM 63 C LIG 1 -6.880 2.912 2.820 0.00 0.00 +0.002 A ATOM 64 C LIG 1 -6.962 1.904 1.854 0.00 0.00 +0.007 A ENDBRANCH 43 57 BRANCH 48 65 ATOM 65 C LIG 1 -9.927 0.923 -6.405 0.00 0.00 +0.434 C ATOM 66 F LIG 1 -10.590 -0.218 -6.757 0.00 0.00 -0.164 F ATOM 67 F LIG 1 -10.841 1.930 -6.554 0.00 0.00 -0.164 F ATOM 68 F LIG 1 -8.998 1.132 -7.379 0.00 0.00 -0.164 F ENDBRANCH 48 65 BRANCH 54 69 ATOM 69 C LIG 1 -8.621 -1.410 0.724 0.00 0.00 +0.025 C BRANCH 69 70 ATOM 70 C LIG 1 -8.909 -2.923 0.986 0.00 0.00 -0.036 C ATOM 71 C LIG 1 -9.569 -3.031 2.380 0.00 0.00 +0.010 C ATOM 72 C LIG 1 -7.642 -3.788 1.001 0.00 0.00 +0.010 C ATOM 73 C LIG 1 -9.893 -3.490 -0.052 0.00 0.00 +0.010 C ENDBRANCH 69 70 ENDBRANCH 54 69 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 1 75 ATOM 74 C LIG 1 -1.335 0.951 3.532 0.00 0.00 +0.277 C ATOM 75 O LIG 1 -2.082 0.810 2.325 0.00 0.00 -0.493 OA ENDBRANCH 1 75 TORSDOF 11