REMARK Name = BDB038196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.896 2.011 -2.648 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.272 0.603 -2.627 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.648 -0.174 -3.787 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.794 0.228 -4.128 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.008 1.752 -4.140 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.256 2.553 -3.831 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.137 3.174 -0.102 0.00 0.00 +0.147 A ATOM 8 C LIG 1 2.826 4.523 -0.031 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 3.578 5.614 1.065 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.863 4.964 -0.903 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.230 4.165 -1.785 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.561 2.864 -1.792 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.496 2.360 -0.967 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.181 2.668 0.708 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.164 3.079 1.636 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 8.240 -1.413 2.752 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.307 -2.287 1.522 0.00 0.00 +0.294 A ATOM 18 O LIG 1 9.064 -3.261 1.544 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.500 -1.964 0.418 0.00 0.00 -0.303 N ATOM 20 C LIG 1 6.621 -0.828 0.455 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.571 -0.040 1.613 0.00 0.00 +0.004 A ATOM 22 C LIG 1 5.740 1.097 1.685 0.00 0.00 +0.033 A ATOM 23 C LIG 1 4.923 1.478 0.616 0.00 0.00 +0.033 A ATOM 24 C LIG 1 4.984 0.699 -0.535 0.00 0.00 +0.025 A ATOM 25 C LIG 1 5.806 -0.438 -0.611 0.00 0.00 +0.028 A ATOM 26 C LIG 1 7.401 -0.369 2.766 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 7.627 -2.844 -0.765 0.00 0.00 +0.085 C ATOM 28 C LIG 1 6.362 -3.644 -1.085 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.258 -2.156 -1.980 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 9.079 -1.788 3.784 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 9.006 -1.151 5.045 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 11.253 1.508 6.595 0.00 0.00 +0.128 C ATOM 33 N LIG 1 10.436 0.340 6.368 0.00 0.00 -0.316 N ATOM 34 H LIG 1 10.665 -0.489 6.900 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 9.761 0.182 5.168 0.00 0.00 +0.250 C ATOM 36 O LIG 1 9.740 1.054 4.302 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 -1.875 -0.557 -3.341 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -1.715 -0.757 -1.889 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -2.627 -1.833 -1.440 0.00 0.00 +0.085 C ATOM 40 C LIG 1 -3.115 -1.672 0.003 0.00 0.00 +0.023 C ATOM 41 C LIG 1 -3.897 -0.355 0.189 0.00 0.00 +0.021 C ATOM 42 C LIG 1 -3.288 0.765 -0.685 0.00 0.00 +0.023 C ATOM 43 C LIG 1 -1.847 0.456 -1.075 0.00 0.00 +0.085 C BRANCH 41 44 ATOM 44 C LIG 1 -5.410 -0.402 -0.027 0.00 0.00 -0.042 A ATOM 45 C LIG 1 -6.177 0.730 0.333 0.00 0.00 +0.027 A ATOM 46 C LIG 1 -7.565 0.810 0.117 0.00 0.00 +0.039 A ATOM 47 C LIG 1 -8.197 -0.301 -0.449 0.00 0.00 +0.036 A ATOM 48 C LIG 1 -7.462 -1.443 -0.784 0.00 0.00 +0.039 A ATOM 49 C LIG 1 -6.078 -1.492 -0.588 0.00 0.00 +0.017 A BRANCH 46 50 ATOM 50 N LIG 1 -8.293 1.999 0.449 0.00 0.00 -0.255 N ATOM 51 C LIG 1 -9.667 1.995 0.721 0.00 0.00 +0.313 C ATOM 52 O LIG 1 -10.383 1.007 0.857 0.00 0.00 -0.252 OA ATOM 53 N LIG 1 -10.219 3.239 0.927 0.00 0.00 -0.240 N ATOM 54 H LIG 1 -11.203 3.215 1.153 0.00 0.00 +0.159 HD ATOM 55 C LIG 1 -9.545 4.286 1.492 0.00 0.00 +0.222 C ATOM 56 O LIG 1 -10.134 5.174 2.101 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 -8.048 4.230 1.405 0.00 0.00 +0.115 C ATOM 58 C LIG 1 -7.662 3.306 0.272 0.00 0.00 +0.124 C ENDBRANCH 46 50 BRANCH 48 59 ATOM 59 C LIG 1 -8.166 -2.578 -1.424 0.00 0.00 +0.247 C ATOM 60 N LIG 1 -7.931 -3.830 -0.896 0.00 0.00 -0.297 N ATOM 61 C LIG 1 -7.719 -4.177 0.507 0.00 0.00 +0.109 C ATOM 62 C LIG 1 -8.208 -5.580 0.146 0.00 0.00 +0.038 C ATOM 63 C LIG 1 -8.777 -4.996 -1.148 0.00 0.00 +0.109 C ATOM 64 O LIG 1 -8.894 -2.367 -2.389 0.00 0.00 -0.270 OA ENDBRANCH 48 59 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12