REMARK Name = BDB038147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.717 1.260 2.781 0.00 0.00 -0.297 N ATOM 2 C LIG 1 2.771 0.836 1.376 0.00 0.00 +0.123 C ATOM 3 C LIG 1 1.437 0.190 0.932 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.220 0.996 1.196 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.517 2.164 2.052 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.427 1.794 3.244 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.024 -1.114 4.180 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.747 -1.034 5.535 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.542 -1.988 6.723 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.773 -0.138 5.896 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.097 0.626 5.014 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.399 0.490 3.712 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.358 -0.347 3.288 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.039 -1.994 3.725 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.976 -2.886 4.202 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 8.189 0.159 -1.604 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.585 -1.166 -2.209 0.00 0.00 +0.294 A ATOM 18 O LIG 1 9.075 -1.165 -3.342 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.369 -2.341 -1.468 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.799 -2.287 -0.150 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.403 -1.046 0.367 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.811 -0.948 1.640 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.606 -2.074 2.440 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.040 -3.302 1.945 0.00 0.00 +0.025 A ATOM 25 C LIG 1 7.616 -3.408 0.668 0.00 0.00 +0.028 A ATOM 26 C LIG 1 7.615 0.178 -0.394 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 8.755 -3.607 -2.126 0.00 0.00 +0.085 C ATOM 28 C LIG 1 9.984 -4.274 -1.504 0.00 0.00 +0.030 C ATOM 29 C LIG 1 7.586 -4.564 -2.379 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 8.460 1.267 -2.386 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 8.122 2.561 -1.932 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 9.466 5.236 0.413 0.00 0.00 +0.128 C ATOM 33 N LIG 1 8.680 4.485 -0.534 0.00 0.00 -0.316 N ATOM 34 H LIG 1 8.106 5.003 -1.188 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 9.007 3.172 -0.833 0.00 0.00 +0.250 C ATOM 36 O LIG 1 9.900 2.563 -0.253 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 -0.499 1.386 -0.021 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -1.256 0.207 -0.678 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -2.292 -0.432 0.266 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -3.647 0.269 0.199 0.00 0.00 +0.105 C ATOM 41 N LIG 1 -4.176 0.262 -1.175 0.00 0.00 -0.330 N ATOM 42 C LIG 1 -3.240 -0.024 -2.265 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -1.913 0.683 -1.991 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 -5.546 0.104 -1.352 0.00 0.00 +0.033 A ATOM 45 C LIG 1 -6.460 0.752 -0.502 0.00 0.00 +0.069 A ATOM 46 C LIG 1 -7.852 0.624 -0.654 0.00 0.00 +0.134 A ATOM 47 C LIG 1 -8.370 -0.219 -1.648 0.00 0.00 +0.078 A ATOM 48 C LIG 1 -7.471 -0.856 -2.514 0.00 0.00 +0.018 A ATOM 49 C LIG 1 -6.087 -0.684 -2.374 0.00 0.00 +0.024 A BRANCH 47 50 ATOM 50 C LIG 1 -9.828 -0.492 -1.869 0.00 0.00 +0.248 C ATOM 51 N LIG 1 -10.724 0.133 -1.038 0.00 0.00 -0.300 N ATOM 52 H LIG 1 -10.370 0.816 -0.368 0.00 0.00 +0.150 HD ATOM 53 O LIG 1 -10.195 -1.249 -2.764 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 -12.162 0.008 -1.189 0.00 0.00 +0.160 C ATOM 55 C LIG 1 -12.842 1.175 -0.464 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -12.258 2.214 -0.154 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -14.178 1.014 -0.186 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -14.605 1.778 0.321 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -14.834 -0.187 -0.073 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -15.905 -0.268 0.520 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -14.185 -1.372 -0.746 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -12.672 -1.312 -0.617 0.00 0.00 +0.041 C ENDBRANCH 51 54 ENDBRANCH 47 50 BRANCH 46 63 ATOM 63 O LIG 1 -8.712 1.270 0.202 0.00 0.00 -0.494 OA ATOM 64 C LIG 1 -8.399 2.648 0.410 0.00 0.00 +0.277 C ENDBRANCH 46 63 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13