REMARK Name = BDB038271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.075 1.831 0.897 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.136 1.987 1.710 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -1.290 1.135 1.136 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.000 -0.320 1.097 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.444 -0.570 0.872 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.216 0.567 0.164 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.534 2.653 1.401 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.460 3.653 2.359 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.841 4.434 3.023 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.199 3.988 2.781 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.078 3.400 2.322 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.214 2.438 1.394 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.415 2.069 0.920 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.807 2.258 0.911 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.473 2.210 1.677 0.00 0.00 +0.154 HD BRANCH 14 21 ATOM 16 C LIG 1 6.840 -1.618 -4.403 0.00 0.00 +0.154 C ATOM 17 N LIG 1 7.363 -1.253 -3.119 0.00 0.00 -0.295 N ATOM 18 C LIG 1 6.778 -0.337 -2.237 0.00 0.00 +0.070 A ATOM 19 C LIG 1 7.603 -0.228 -1.119 0.00 0.00 +0.072 A ATOM 20 C LIG 1 7.303 0.621 -0.072 0.00 0.00 +0.051 A ATOM 21 C LIG 1 6.112 1.366 -0.141 0.00 0.00 +0.034 A ATOM 22 C LIG 1 5.293 1.250 -1.291 0.00 0.00 +0.025 A ATOM 23 N LIG 1 8.694 -1.089 -1.304 0.00 0.00 -0.292 N ATOM 24 C LIG 1 5.616 0.392 -2.351 0.00 0.00 +0.030 A ATOM 25 C LIG 1 8.572 -1.720 -2.562 0.00 0.00 +0.330 A ATOM 26 O LIG 1 9.360 -2.506 -3.064 0.00 0.00 -0.246 OA BRANCH 23 27 ATOM 27 C LIG 1 9.806 -1.248 -0.399 0.00 0.00 +0.130 C BRANCH 27 28 ATOM 28 C LIG 1 10.896 -0.201 -0.647 0.00 0.00 +0.056 C BRANCH 28 29 ATOM 29 C LIG 1 12.058 -0.264 0.358 0.00 0.00 +0.062 C ATOM 30 C LIG 1 12.787 -1.609 0.330 0.00 0.00 +0.041 C ATOM 31 C LIG 1 13.046 0.873 0.076 0.00 0.00 +0.041 C BRANCH 29 32 ATOM 32 O LIG 1 11.524 -0.067 1.671 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 12.267 -0.078 2.300 0.00 0.00 +0.210 HD ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 14 21 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 -1.837 -1.020 0.110 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 C LIG 1 -3.341 -0.997 0.449 0.00 0.00 +0.006 C ATOM 36 C LIG 1 -4.155 -1.736 -0.620 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -5.664 -1.604 -0.360 0.00 0.00 +0.105 C ATOM 38 N LIG 1 -5.977 -1.640 1.080 0.00 0.00 -0.329 N ATOM 39 C LIG 1 -4.981 -2.305 1.923 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -3.627 -1.598 1.841 0.00 0.00 +0.024 C BRANCH 38 41 ATOM 41 C LIG 1 -6.875 -0.714 1.596 0.00 0.00 +0.043 A ATOM 42 C LIG 1 -8.106 -0.383 1.016 0.00 0.00 +0.070 A ATOM 43 C LIG 1 -8.833 -0.891 -0.170 0.00 0.00 +0.256 C ATOM 44 N LIG 1 -10.037 -0.235 -0.226 0.00 0.00 -0.222 N ATOM 45 C LIG 1 -10.152 0.686 0.768 0.00 0.00 +0.255 C ATOM 46 O LIG 1 -11.043 1.487 0.973 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 -8.456 -1.739 -0.957 0.00 0.00 -0.269 OA ATOM 48 C LIG 1 -8.951 0.569 1.586 0.00 0.00 +0.051 A ATOM 49 C LIG 1 -8.658 1.253 2.748 0.00 0.00 +0.014 A ATOM 50 C LIG 1 -7.457 0.942 3.365 0.00 0.00 +0.003 A ATOM 51 C LIG 1 -6.595 -0.022 2.800 0.00 0.00 +0.024 A BRANCH 44 52 ATOM 52 C LIG 1 -10.959 -0.374 -1.344 0.00 0.00 +0.171 C ATOM 53 C LIG 1 -10.761 0.801 -2.308 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -9.725 1.459 -2.385 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -11.810 1.050 -3.166 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -11.680 1.820 -3.808 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -13.059 0.481 -3.158 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -13.929 0.850 -3.941 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -13.279 -0.655 -2.185 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -12.426 -0.483 -0.937 0.00 0.00 +0.041 C ENDBRANCH 44 52 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 11