REMARK Name = BDB037981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.554 0.261 2.257 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.305 -0.245 2.834 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.785 -0.448 1.752 0.00 0.00 +0.104 C ATOM 4 N LIG 1 0.403 -1.294 0.599 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 -1.065 -1.298 0.407 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -1.749 0.023 0.827 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.958 0.227 3.408 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.797 0.288 4.785 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.112 0.341 5.891 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.503 0.311 5.239 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.429 0.283 4.427 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.648 0.240 3.103 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.888 0.203 2.584 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.274 0.154 2.876 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.880 0.800 3.373 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -10.316 0.275 -1.723 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.489 -0.489 -2.731 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -9.961 -0.717 -3.847 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.222 -0.924 -2.344 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -7.420 -1.653 -3.314 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.701 -0.672 -1.043 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.478 0.038 -0.123 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.982 0.311 1.164 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.702 -0.102 1.558 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -5.953 -0.845 0.645 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.436 -1.117 -0.642 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.812 0.501 -0.499 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -11.558 0.680 -2.172 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -12.520 1.177 -1.263 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -13.585 4.510 0.236 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -13.541 3.162 -0.273 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -14.333 2.555 -0.102 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -12.387 2.646 -0.835 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -11.356 3.301 -0.949 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 1.097 -2.598 0.434 0.00 0.00 +0.019 C ATOM 36 C LIG 1 0.362 -3.499 -0.612 0.00 0.00 +0.028 C ATOM 37 C LIG 1 1.092 -3.422 1.747 0.00 0.00 +0.028 C BRANCH 35 38 ATOM 38 C LIG 1 2.578 -2.421 -0.114 0.00 0.00 +0.012 C ATOM 39 C LIG 1 2.658 -1.528 -1.374 0.00 0.00 +0.024 C ATOM 40 C LIG 1 4.067 -1.522 -1.973 0.00 0.00 +0.105 C ATOM 41 N LIG 1 5.053 -1.112 -0.964 0.00 0.00 -0.330 N ATOM 42 C LIG 1 5.038 -1.937 0.258 0.00 0.00 +0.105 C ATOM 43 C LIG 1 3.640 -1.913 0.882 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 6.343 -0.764 -1.403 0.00 0.00 +0.030 A ATOM 45 C LIG 1 7.175 -0.011 -0.551 0.00 0.00 +0.037 A ATOM 46 C LIG 1 8.438 0.337 -0.992 0.00 0.00 +0.051 A ATOM 47 C LIG 1 9.494 1.102 -0.331 0.00 0.00 +0.255 C ATOM 48 N LIG 1 10.555 1.131 -1.195 0.00 0.00 -0.222 N ATOM 49 C LIG 1 10.253 0.514 -2.379 0.00 0.00 +0.254 C ATOM 50 O LIG 1 10.941 0.394 -3.375 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 9.390 1.603 0.772 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 8.900 -0.018 -2.240 0.00 0.00 +0.050 A ATOM 53 C LIG 1 8.124 -0.740 -3.119 0.00 0.00 +0.015 A ATOM 54 C LIG 1 6.841 -1.108 -2.688 0.00 0.00 +0.024 A BRANCH 48 55 ATOM 55 C LIG 1 11.774 1.901 -0.996 0.00 0.00 +0.171 C ATOM 56 C LIG 1 11.475 3.389 -1.203 0.00 0.00 +0.240 C ATOM 57 O LIG 1 10.529 3.813 -1.865 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 12.387 4.262 -0.653 0.00 0.00 -0.255 N ATOM 59 H LIG 1 12.200 5.245 -0.800 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 13.440 3.969 0.178 0.00 0.00 +0.219 C ATOM 61 O LIG 1 14.145 4.858 0.645 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 13.717 2.505 0.429 0.00 0.00 +0.098 C ATOM 63 C LIG 1 12.440 1.681 0.360 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 4 35 TORSDOF 10