REMARK Name = BDB038231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.458 1.785 3.046 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.485 0.693 2.073 0.00 0.00 +0.110 C ATOM 3 C LIG 1 0.360 -0.303 2.346 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -1.022 0.364 2.338 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -0.949 1.864 2.648 0.00 0.00 +0.050 C ATOM 6 C LIG 1 0.174 2.160 3.632 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.486 3.420 2.004 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.309 4.704 2.502 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.463 5.967 2.297 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.156 4.926 3.210 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.217 3.984 3.410 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.421 2.771 2.871 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.536 2.475 2.177 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.673 3.139 1.272 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.425 3.748 1.589 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.062 -0.467 -0.958 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.209 -1.668 -1.283 0.00 0.00 +0.294 A ATOM 18 O LIG 1 9.783 -2.698 -1.644 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.817 -1.551 -1.172 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.223 -0.390 -0.564 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.045 0.691 -0.219 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.506 1.845 0.382 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.144 1.950 0.688 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.329 0.883 0.325 0.00 0.00 +0.025 A ATOM 25 C LIG 1 5.857 -0.273 -0.277 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.481 0.638 -0.467 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 6.980 -2.708 -1.569 0.00 0.00 +0.085 C ATOM 28 C LIG 1 7.062 -3.840 -0.543 0.00 0.00 +0.030 C ATOM 29 C LIG 1 7.270 -3.219 -2.989 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.415 -0.626 -1.197 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.296 0.442 -0.875 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 15.249 -1.782 -1.804 0.00 0.00 +0.128 C ATOM 33 N LIG 1 13.947 -1.263 -1.467 0.00 0.00 -0.316 N ATOM 34 H LIG 1 13.118 -1.819 -1.661 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 13.750 0.060 -1.143 0.00 0.00 +0.250 C ATOM 36 O LIG 1 14.660 0.882 -1.048 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 -1.635 0.142 1.057 0.00 0.00 -0.372 OA BRANCH 37 38 ATOM 38 C LIG 1 -3.046 0.414 1.035 0.00 0.00 +0.136 C ATOM 39 C LIG 1 -3.360 1.609 0.103 0.00 0.00 +0.116 C ATOM 40 N LIG 1 -3.771 1.263 -1.268 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 -2.647 0.765 -2.059 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -4.925 0.340 -1.280 0.00 0.00 +0.128 C ATOM 43 C LIG 1 -5.123 -0.551 -0.027 0.00 0.00 +0.190 C ATOM 44 C LIG 1 -3.772 -0.870 0.613 0.00 0.00 +0.078 C BRANCH 43 45 ATOM 45 O LIG 1 -5.899 0.128 0.976 0.00 0.00 -0.487 OA BRANCH 45 46 ATOM 46 C LIG 1 -7.255 -0.039 0.995 0.00 0.00 +0.122 A ATOM 47 C LIG 1 -8.035 -0.518 -0.059 0.00 0.00 +0.059 A ATOM 48 C LIG 1 -9.402 -0.590 0.151 0.00 0.00 +0.053 A ATOM 49 C LIG 1 -10.474 -1.020 -0.744 0.00 0.00 +0.255 C ATOM 50 N LIG 1 -11.645 -0.904 -0.047 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -11.431 -0.401 1.208 0.00 0.00 +0.255 C ATOM 52 O LIG 1 -12.241 -0.112 2.068 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -10.297 -1.402 -1.884 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 -9.989 -0.210 1.344 0.00 0.00 +0.050 A ATOM 55 C LIG 1 -9.246 0.275 2.399 0.00 0.00 +0.017 A ATOM 56 C LIG 1 -7.864 0.361 2.209 0.00 0.00 +0.046 A BRANCH 50 57 ATOM 57 C LIG 1 -12.973 -1.192 -0.571 0.00 0.00 +0.171 C ATOM 58 C LIG 1 -13.033 -2.634 -1.072 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -12.779 -3.596 -0.350 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -13.329 -2.815 -2.401 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -13.325 -3.776 -2.717 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -13.221 -1.888 -3.406 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -13.228 -2.238 -4.584 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -13.040 -0.445 -3.002 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -13.504 -0.177 -1.581 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12