REMARK Name = BDB038212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.327 -2.452 -2.552 0.00 0.00 -0.298 N ATOM 2 C LIG 1 1.810 -1.913 -1.319 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.395 -2.333 -1.794 0.00 0.00 +0.002 C ATOM 4 C LIG 1 -0.451 -3.074 -0.752 0.00 0.00 +0.012 C ATOM 5 C LIG 1 -1.066 -2.080 0.234 0.00 0.00 +0.032 C ATOM 6 C LIG 1 -1.903 -1.018 -0.489 0.00 0.00 +0.119 C ATOM 7 C LIG 1 -1.043 -0.285 -1.522 0.00 0.00 +0.032 C ATOM 8 C LIG 1 -0.429 -1.258 -2.523 0.00 0.00 +0.012 C ATOM 9 C LIG 1 1.156 -3.259 -2.770 0.00 0.00 +0.116 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 4.328 0.161 -4.000 0.00 0.00 +0.147 A ATOM 11 C LIG 1 3.953 0.124 -5.334 0.00 0.00 +0.099 A ATOM 12 CL LIG 1 4.542 1.225 -6.516 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 3.069 -0.869 -5.685 0.00 0.00 +0.137 A ATOM 14 N LIG 1 2.546 -1.750 -4.807 0.00 0.00 -0.221 NA ATOM 15 C LIG 1 2.922 -1.627 -3.523 0.00 0.00 +0.220 A ATOM 16 N LIG 1 3.813 -0.711 -3.107 0.00 0.00 -0.198 NA BRANCH 10 17 ATOM 17 N LIG 1 5.271 1.121 -3.559 0.00 0.00 -0.298 N ATOM 18 H LIG 1 5.015 2.054 -3.859 0.00 0.00 +0.154 HD BRANCH 17 26 ATOM 19 C LIG 1 8.815 -1.551 0.672 0.00 0.00 +0.186 A ATOM 20 C LIG 1 9.178 -0.306 1.448 0.00 0.00 +0.294 A ATOM 21 O LIG 1 9.788 -0.396 2.518 0.00 0.00 -0.264 OA ATOM 22 N LIG 1 8.809 0.941 0.905 0.00 0.00 -0.303 N ATOM 23 C LIG 1 7.889 1.024 -0.196 0.00 0.00 +0.053 A ATOM 24 C LIG 1 7.483 -0.158 -0.827 0.00 0.00 +0.004 A ATOM 25 C LIG 1 6.597 -0.131 -1.920 0.00 0.00 +0.033 A ATOM 26 C LIG 1 6.095 1.071 -2.421 0.00 0.00 +0.033 A ATOM 27 C LIG 1 6.484 2.248 -1.786 0.00 0.00 +0.025 A ATOM 28 C LIG 1 7.352 2.222 -0.681 0.00 0.00 +0.028 A ATOM 29 C LIG 1 8.004 -1.440 -0.383 0.00 0.00 +0.061 A BRANCH 22 30 ATOM 30 C LIG 1 9.379 2.137 1.563 0.00 0.00 +0.085 C ATOM 31 C LIG 1 8.393 2.827 2.506 0.00 0.00 +0.030 C ATOM 32 C LIG 1 10.118 3.102 0.627 0.00 0.00 +0.030 C ENDBRANCH 22 30 BRANCH 19 33 ATOM 33 O LIG 1 9.252 -2.833 0.980 0.00 0.00 -0.477 OA BRANCH 33 34 ATOM 34 C LIG 1 9.988 -3.062 2.166 0.00 0.00 +0.324 C BRANCH 34 38 ATOM 35 C LIG 1 11.552 -2.837 4.645 0.00 0.00 +0.128 C ATOM 36 N LIG 1 12.146 -2.650 3.346 0.00 0.00 -0.316 N ATOM 37 H LIG 1 13.104 -2.312 3.284 0.00 0.00 +0.148 HD ATOM 38 C LIG 1 11.473 -2.651 2.149 0.00 0.00 +0.250 C ATOM 39 O LIG 1 12.085 -2.368 1.115 0.00 0.00 -0.272 OA ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 19 33 ENDBRANCH 17 26 ENDBRANCH 10 17 ENDBRANCH 1 15 BRANCH 6 40 ATOM 40 O LIG 1 -2.365 -0.070 0.476 0.00 0.00 -0.373 OA BRANCH 40 41 ATOM 41 C LIG 1 -3.782 0.139 0.477 0.00 0.00 +0.122 C ATOM 42 C LIG 1 -4.255 0.862 -0.786 0.00 0.00 +0.050 C ATOM 43 C LIG 1 -5.747 1.173 -0.702 0.00 0.00 +0.107 C ATOM 44 N LIG 1 -6.000 1.971 0.505 0.00 0.00 -0.329 N ATOM 45 C LIG 1 -5.604 1.318 1.764 0.00 0.00 +0.107 C ATOM 46 C LIG 1 -4.117 0.981 1.711 0.00 0.00 +0.050 C BRANCH 44 47 ATOM 47 C LIG 1 -7.269 2.565 0.513 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -8.493 1.952 0.757 0.00 0.00 +0.070 A ATOM 49 C LIG 1 -8.884 0.557 1.027 0.00 0.00 +0.256 C ATOM 50 N LIG 1 -10.235 0.553 1.261 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -10.776 1.789 1.075 0.00 0.00 +0.255 C ATOM 52 O LIG 1 -11.939 2.132 1.163 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -8.154 -0.416 0.985 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 -9.674 2.687 0.757 0.00 0.00 +0.051 A ATOM 55 C LIG 1 -9.724 4.044 0.498 0.00 0.00 +0.014 A ATOM 56 C LIG 1 -8.520 4.680 0.227 0.00 0.00 +0.003 A ATOM 57 C LIG 1 -7.316 3.950 0.236 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 -10.982 -0.645 1.618 0.00 0.00 +0.171 C ATOM 59 C LIG 1 -11.724 -0.394 2.931 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -11.160 0.020 3.943 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -13.080 -0.599 2.922 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -13.543 -0.378 3.793 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -13.901 -0.496 1.829 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -15.104 -0.296 1.970 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -13.253 -0.581 0.467 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -11.872 -1.212 0.515 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 11