REMARK Name = BDB037969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.014 0.256 1.132 0.00 0.00 -0.299 N ATOM 2 C LIG 1 0.152 -0.293 1.827 0.00 0.00 +0.109 C ATOM 3 C LIG 1 1.274 -0.604 0.837 0.00 0.00 +0.038 C ATOM 4 C LIG 1 0.776 -1.511 -0.300 0.00 0.00 +0.060 C ATOM 5 C LIG 1 -0.409 -0.823 -0.999 0.00 0.00 +0.038 C ATOM 6 C LIG 1 -1.525 -0.526 0.006 0.00 0.00 +0.109 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.268 1.063 2.473 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.947 1.627 3.700 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.119 2.249 4.794 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.611 1.680 4.006 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.640 1.226 3.190 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.010 0.699 2.013 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.302 0.607 1.647 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.638 0.936 2.115 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.142 1.770 2.397 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -10.294 -0.367 -1.643 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.641 -1.522 -2.371 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -10.289 -2.155 -3.207 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.316 -1.826 -2.054 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -7.682 -2.929 -2.760 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.603 -1.136 -1.033 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.231 -0.089 -0.351 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.556 0.591 0.677 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.238 0.263 1.034 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -5.636 -0.800 0.363 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.298 -1.482 -0.666 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.600 0.290 -0.698 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -11.591 -0.082 -2.030 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 -12.291 0.954 -1.365 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 -14.519 2.231 -1.279 0.00 0.00 +0.089 C ATOM 31 C LIG 1 -13.716 1.112 -1.893 0.00 0.00 +0.167 C ATOM 32 O LIG 1 -14.205 0.400 -2.768 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 N LIG 1 1.881 -1.935 -1.179 0.00 0.00 -0.293 NA ATOM 34 C LIG 1 2.627 -0.891 -1.910 0.00 0.00 +0.094 C ATOM 35 C LIG 1 2.816 -1.453 -3.326 0.00 0.00 +0.023 C ATOM 36 C LIG 1 2.616 -2.946 -3.162 0.00 0.00 +0.017 C ATOM 37 C LIG 1 1.528 -3.009 -2.111 0.00 0.00 +0.085 C BRANCH 34 38 ATOM 38 C LIG 1 3.992 -0.644 -1.233 0.00 0.00 +0.248 C BRANCH 38 39 ATOM 39 O LIG 1 4.724 0.354 -1.966 0.00 0.00 -0.490 OA BRANCH 39 40 ATOM 40 C LIG 1 6.011 0.412 -1.499 0.00 0.00 +0.121 A ATOM 41 C LIG 1 6.309 1.201 -0.388 0.00 0.00 +0.059 A ATOM 42 C LIG 1 7.622 1.192 0.037 0.00 0.00 +0.053 A ATOM 43 C LIG 1 8.253 1.860 1.172 0.00 0.00 +0.255 C ATOM 44 N LIG 1 9.579 1.512 1.150 0.00 0.00 -0.222 N ATOM 45 C LIG 1 9.850 0.637 0.134 0.00 0.00 +0.255 C ATOM 46 O LIG 1 10.891 0.069 -0.136 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 7.667 2.582 1.958 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 8.602 0.453 -0.605 0.00 0.00 +0.050 A ATOM 49 C LIG 1 8.329 -0.307 -1.726 0.00 0.00 +0.017 A ATOM 50 C LIG 1 7.007 -0.314 -2.183 0.00 0.00 +0.046 A BRANCH 44 51 ATOM 51 C LIG 1 10.486 1.842 2.238 0.00 0.00 +0.171 C ATOM 52 C LIG 1 10.549 0.666 3.220 0.00 0.00 +0.240 C ATOM 53 O LIG 1 9.702 -0.224 3.284 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 11.612 0.682 4.096 0.00 0.00 -0.255 N ATOM 55 H LIG 1 11.649 -0.085 4.756 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 12.730 1.478 4.042 0.00 0.00 +0.219 C ATOM 57 O LIG 1 13.662 1.314 4.825 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 12.720 2.595 3.022 0.00 0.00 +0.098 C ATOM 59 C LIG 1 11.897 2.224 1.798 0.00 0.00 +0.041 C ENDBRANCH 44 51 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 4 33 TORSDOF 11