REMARK Name = BDB038280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.901 2.417 -1.089 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.784 2.430 -2.034 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.470 1.828 -1.394 0.00 0.00 +0.027 C ATOM 4 C LIG 1 0.224 0.443 -0.751 0.00 0.00 -0.012 C ATOM 5 C LIG 1 1.505 -0.043 -0.038 0.00 0.00 +0.091 C ATOM 6 N LIG 1 2.082 -1.087 -0.891 0.00 0.00 -0.299 NA ATOM 7 C LIG 1 1.399 -1.082 -2.179 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.007 -0.649 -1.806 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -0.957 0.570 0.224 0.00 0.00 +0.027 C ATOM 10 C LIG 1 -2.207 1.137 -0.450 0.00 0.00 +0.108 C ENDROOT BRANCH 1 16 ATOM 11 C LIG 1 -5.338 3.412 -1.556 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -5.213 4.516 -2.387 0.00 0.00 +0.099 A ATOM 13 CL LIG 1 -6.550 5.453 -2.925 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -3.936 4.843 -2.765 0.00 0.00 +0.137 A ATOM 15 N LIG 1 -2.844 4.160 -2.370 0.00 0.00 -0.221 NA ATOM 16 C LIG 1 -3.026 3.108 -1.555 0.00 0.00 +0.220 A ATOM 17 N LIG 1 -4.250 2.722 -1.153 0.00 0.00 -0.198 NA BRANCH 11 18 ATOM 18 N LIG 1 -6.637 2.990 -1.166 0.00 0.00 -0.298 N ATOM 19 H LIG 1 -7.212 3.798 -0.945 0.00 0.00 +0.154 HD BRANCH 18 27 ATOM 20 C LIG 1 -10.642 -0.429 1.927 0.00 0.00 +0.186 A ATOM 21 C LIG 1 -9.895 -1.738 1.847 0.00 0.00 +0.294 A ATOM 22 O LIG 1 -10.485 -2.761 2.200 0.00 0.00 -0.264 OA ATOM 23 N LIG 1 -8.575 -1.727 1.381 0.00 0.00 -0.303 N ATOM 24 C LIG 1 -8.037 -0.558 0.741 0.00 0.00 +0.053 A ATOM 25 C LIG 1 -8.782 0.628 0.752 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -8.292 1.794 0.132 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -7.049 1.817 -0.509 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -6.333 0.622 -0.554 0.00 0.00 +0.025 A ATOM 29 C LIG 1 -6.812 -0.543 0.064 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -10.087 0.673 1.402 0.00 0.00 +0.061 A BRANCH 23 31 ATOM 31 C LIG 1 -7.800 -2.988 1.419 0.00 0.00 +0.085 C ATOM 32 C LIG 1 -7.816 -3.682 2.790 0.00 0.00 +0.030 C ATOM 33 C LIG 1 -8.229 -3.947 0.308 0.00 0.00 +0.030 C ENDBRANCH 23 31 BRANCH 20 34 ATOM 34 O LIG 1 -11.883 -0.499 2.535 0.00 0.00 -0.477 OA BRANCH 34 35 ATOM 35 C LIG 1 -12.734 0.638 2.526 0.00 0.00 +0.324 C BRANCH 35 39 ATOM 36 C LIG 1 -14.164 -0.113 -0.911 0.00 0.00 +0.128 C ATOM 37 N LIG 1 -13.696 -0.197 0.447 0.00 0.00 -0.316 N ATOM 38 H LIG 1 -13.313 -1.079 0.776 0.00 0.00 +0.148 HD ATOM 39 C LIG 1 -13.346 0.933 1.156 0.00 0.00 +0.250 C ATOM 40 O LIG 1 -13.524 2.080 0.754 0.00 0.00 -0.272 OA ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 20 34 ENDBRANCH 18 27 ENDBRANCH 11 18 ENDBRANCH 1 16 BRANCH 6 41 ATOM 41 C LIG 1 3.548 -1.167 -0.965 0.00 0.00 +0.060 C ATOM 42 C LIG 1 4.151 -1.595 0.388 0.00 0.00 +0.038 C ATOM 43 C LIG 1 5.545 -1.016 0.648 0.00 0.00 +0.106 C ATOM 44 N LIG 1 6.335 -0.969 -0.585 0.00 0.00 -0.330 N ATOM 45 C LIG 1 5.745 -0.233 -1.719 0.00 0.00 +0.106 C ATOM 46 C LIG 1 4.263 0.077 -1.504 0.00 0.00 +0.038 C BRANCH 44 47 ATOM 47 C LIG 1 7.735 -0.907 -0.505 0.00 0.00 +0.030 A ATOM 48 C LIG 1 8.413 -0.612 0.691 0.00 0.00 +0.037 A ATOM 49 C LIG 1 9.797 -0.579 0.677 0.00 0.00 +0.051 A ATOM 50 C LIG 1 10.744 -0.282 1.750 0.00 0.00 +0.255 C ATOM 51 N LIG 1 11.998 -0.389 1.210 0.00 0.00 -0.222 N ATOM 52 C LIG 1 11.942 -0.704 -0.118 0.00 0.00 +0.254 C ATOM 53 O LIG 1 12.856 -0.872 -0.902 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 10.420 0.032 2.879 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 10.529 -0.829 -0.463 0.00 0.00 +0.050 A ATOM 56 C LIG 1 9.920 -1.133 -1.658 0.00 0.00 +0.015 A ATOM 57 C LIG 1 8.519 -1.172 -1.664 0.00 0.00 +0.024 A BRANCH 51 58 ATOM 58 C LIG 1 13.217 -0.166 1.973 0.00 0.00 +0.171 C ATOM 59 C LIG 1 14.087 -1.421 1.916 0.00 0.00 +0.240 C ATOM 60 O LIG 1 13.676 -2.528 2.262 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 15.351 -1.276 1.403 0.00 0.00 -0.255 N ATOM 62 H LIG 1 15.903 -2.122 1.364 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 15.826 -0.249 0.628 0.00 0.00 +0.219 C ATOM 64 O LIG 1 16.907 -0.347 0.053 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 14.943 0.965 0.476 0.00 0.00 +0.098 C ATOM 66 C LIG 1 13.970 1.118 1.631 0.00 0.00 +0.041 C ENDBRANCH 51 58 ENDBRANCH 44 47 ENDBRANCH 6 41 TORSDOF 10