REMARK Name = BDB037961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.088 2.791 2.150 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.735 3.308 1.954 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.148 2.222 1.347 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.367 1.780 -0.039 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.886 2.025 -0.186 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.632 1.880 1.141 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.173 1.710 4.871 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.429 2.091 5.979 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -3.946 1.833 7.600 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.244 2.732 5.721 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.789 2.984 4.480 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.530 2.562 3.446 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.709 1.934 3.622 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.412 1.039 5.080 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.817 1.352 5.959 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -7.812 -0.557 -0.379 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -9.242 -0.710 0.102 0.00 0.00 +0.259 A ATOM 18 O LIG 1 -10.142 -0.989 -0.693 0.00 0.00 -0.267 OA ATOM 19 N LIG 1 -9.498 -0.525 1.462 0.00 0.00 -0.311 N ATOM 20 C LIG 1 -10.869 -0.677 1.931 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -8.476 -0.169 2.388 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -7.167 -0.010 1.927 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -6.141 0.373 2.809 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.399 0.642 4.155 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -7.704 0.426 4.617 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -8.730 0.035 3.748 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -6.866 -0.233 0.519 0.00 0.00 +0.023 A BRANCH 16 29 ATOM 28 C LIG 1 -8.199 -0.939 -2.843 0.00 0.00 +0.068 C ATOM 29 C LIG 1 -7.410 -0.728 -1.776 0.00 0.00 +0.018 C BRANCH 28 33 ATOM 30 C LIG 1 -8.181 -1.182 -6.577 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -8.547 -1.188 -5.183 0.00 0.00 -0.315 N ATOM 32 H LIG 1 -9.528 -1.109 -4.947 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -7.601 -1.053 -4.197 0.00 0.00 +0.237 C ATOM 34 O LIG 1 -6.394 -1.016 -4.396 0.00 0.00 -0.271 OA ENDBRANCH 28 33 ENDBRANCH 16 29 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -0.011 0.301 -0.322 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 1.428 0.013 -0.191 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 2.212 0.565 -1.319 0.00 0.00 +0.103 C ATOM 38 C LIG 1 3.721 0.243 -1.207 0.00 0.00 +0.120 C ATOM 39 N LIG 1 3.954 -1.216 -1.096 0.00 0.00 -0.327 N ATOM 40 C LIG 1 3.156 -1.818 0.003 0.00 0.00 +0.120 C ATOM 41 C LIG 1 1.660 -1.448 -0.137 0.00 0.00 +0.103 C BRANCH 39 42 ATOM 42 C LIG 1 5.281 -1.678 -1.169 0.00 0.00 +0.031 A ATOM 43 C LIG 1 6.394 -0.819 -1.153 0.00 0.00 +0.037 A ATOM 44 C LIG 1 7.661 -1.367 -1.248 0.00 0.00 +0.051 A ATOM 45 C LIG 1 8.970 -0.719 -1.248 0.00 0.00 +0.255 C ATOM 46 N LIG 1 9.904 -1.710 -1.358 0.00 0.00 -0.222 N ATOM 47 C LIG 1 9.313 -2.943 -1.440 0.00 0.00 +0.254 C ATOM 48 O LIG 1 9.835 -4.033 -1.581 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 9.137 0.481 -1.145 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 7.871 -2.724 -1.361 0.00 0.00 +0.050 A ATOM 51 C LIG 1 6.820 -3.612 -1.401 0.00 0.00 +0.015 A ATOM 52 C LIG 1 5.527 -3.074 -1.312 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 11.348 -1.516 -1.374 0.00 0.00 +0.171 C ATOM 54 C LIG 1 11.774 -0.829 -0.078 0.00 0.00 +0.240 C ATOM 55 O LIG 1 11.530 -1.302 1.034 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 12.395 0.390 -0.197 0.00 0.00 -0.255 N ATOM 57 H LIG 1 12.647 0.835 0.675 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 12.416 1.218 -1.290 0.00 0.00 +0.219 C ATOM 59 O LIG 1 12.827 2.372 -1.195 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 11.871 0.666 -2.584 0.00 0.00 +0.098 C ATOM 61 C LIG 1 11.905 -0.850 -2.630 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 9