REMARK Name = BDB038083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.794 -3.469 0.528 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.988 -2.257 -0.261 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.681 -1.427 -0.279 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.527 -2.134 -0.781 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.344 -3.603 -0.713 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.486 -4.118 0.485 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.030 -3.975 1.961 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.827 -5.110 2.735 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.068 -5.855 3.663 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.561 -5.637 2.713 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.549 -5.115 1.994 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.808 -4.016 1.267 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.021 -3.437 1.241 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.314 -3.364 1.966 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.034 -4.080 1.949 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -5.781 2.430 -0.021 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -7.237 2.651 -0.352 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -7.584 3.782 -0.700 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.123 1.571 -0.247 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.696 0.321 0.318 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -6.347 0.155 0.660 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -5.881 -1.060 1.200 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.732 -2.146 1.400 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -8.086 -1.959 1.110 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -8.560 -0.752 0.574 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -5.394 1.242 0.462 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -9.530 1.782 -0.660 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -10.283 2.684 0.320 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -9.663 2.281 -2.107 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -4.960 3.522 -0.242 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.586 3.453 0.110 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -4.193 4.610 3.684 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -4.216 4.419 2.258 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -5.030 4.728 1.732 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -3.327 3.586 1.612 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -2.384 3.024 2.162 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 C LIG 1 1.734 -1.722 -0.040 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 2.125 -0.236 -0.250 0.00 0.00 +0.006 C ATOM 39 C LIG 1 2.388 0.105 -1.726 0.00 0.00 +0.024 C ATOM 40 C LIG 1 3.599 -0.649 -2.287 0.00 0.00 +0.105 C ATOM 41 N LIG 1 4.663 -0.779 -1.272 0.00 0.00 -0.329 N ATOM 42 C LIG 1 4.661 0.232 -0.217 0.00 0.00 +0.105 C ATOM 43 C LIG 1 3.369 0.107 0.601 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 5.847 -1.372 -1.703 0.00 0.00 +0.043 A ATOM 45 C LIG 1 7.127 -0.815 -1.725 0.00 0.00 +0.070 A ATOM 46 C LIG 1 7.663 0.530 -1.418 0.00 0.00 +0.256 C ATOM 47 N LIG 1 9.013 0.500 -1.653 0.00 0.00 -0.222 N ATOM 48 C LIG 1 9.423 -0.732 -2.061 0.00 0.00 +0.255 C ATOM 49 O LIG 1 10.546 -1.107 -2.335 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 7.036 1.498 -1.031 0.00 0.00 -0.269 OA ATOM 51 C LIG 1 8.229 -1.564 -2.140 0.00 0.00 +0.051 A ATOM 52 C LIG 1 8.152 -2.878 -2.561 0.00 0.00 +0.014 A ATOM 53 C LIG 1 6.893 -3.460 -2.566 0.00 0.00 +0.003 A ATOM 54 C LIG 1 5.772 -2.717 -2.147 0.00 0.00 +0.024 A BRANCH 47 55 ATOM 55 C LIG 1 9.945 1.571 -1.331 0.00 0.00 +0.171 C ATOM 56 C LIG 1 10.108 1.655 0.191 0.00 0.00 +0.240 C ATOM 57 O LIG 1 9.854 0.731 0.964 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 10.625 2.837 0.671 0.00 0.00 -0.255 N ATOM 59 H LIG 1 10.740 2.892 1.673 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 10.837 4.004 -0.023 0.00 0.00 +0.219 C ATOM 61 O LIG 1 11.211 5.023 0.550 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 10.642 3.945 -1.520 0.00 0.00 +0.098 C ATOM 63 C LIG 1 9.565 2.937 -1.896 0.00 0.00 +0.041 C ENDBRANCH 47 55 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11