REMARK Name = BDB029122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.742 0.337 2.258 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.186 1.484 1.660 0.00 0.00 +0.149 A ATOM 3 C LIG 1 4.275 1.167 0.878 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.912 2.233 0.132 0.00 0.00 +0.263 A ATOM 5 N LIG 1 4.302 3.478 0.329 0.00 0.00 -0.302 N ATOM 6 C LIG 1 3.200 3.638 1.157 0.00 0.00 +0.204 A ATOM 7 C LIG 1 4.857 4.615 -0.374 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.889 2.062 -0.591 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.503 -0.233 0.998 0.00 0.00 +0.014 A ATOM 10 N LIG 1 2.607 2.697 1.830 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.532 -0.715 1.862 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.514 -1.088 0.399 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.152 -2.300 -0.208 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.117 -3.142 -0.793 0.00 0.00 +0.080 A ATOM 15 C LIG 1 7.462 -2.751 -0.763 0.00 0.00 +0.147 A ATOM 16 C LIG 1 7.822 -1.542 -0.153 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 9.480 -1.056 -0.102 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 6.860 -0.716 0.425 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 5.617 -4.407 -1.409 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.432 -4.719 -1.368 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 6.521 -5.220 -2.024 0.00 0.00 -0.325 N ATOM 22 H LIG 1 7.509 -4.987 -2.041 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 6.201 -6.088 -2.429 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 8.441 -3.541 -1.322 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 9.291 -3.073 -1.198 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.637 0.256 3.197 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.075 1.268 1.794 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.591 2.045 1.793 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.295 0.137 2.502 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.384 -0.878 2.639 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -3.382 0.744 0.098 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -3.580 1.955 -0.463 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -2.641 2.909 -0.275 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -1.482 2.724 0.458 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.379 4.038 0.626 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -1.260 1.475 1.042 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -2.224 0.482 0.841 0.00 0.00 +0.068 A BRANCH 31 39 ATOM 38 C LIG 1 -5.330 -0.038 -1.180 0.00 0.00 +0.091 C ATOM 39 N LIG 1 -4.321 -0.280 -0.102 0.00 0.00 -0.309 N ATOM 40 C LIG 1 -4.874 -0.849 1.150 0.00 0.00 +0.122 C ATOM 41 C LIG 1 -6.304 -0.327 1.405 0.00 0.00 +0.103 C ATOM 42 N LIG 1 -7.273 -0.722 0.359 0.00 0.00 -0.302 NA ATOM 43 C LIG 1 -8.350 0.260 0.262 0.00 0.00 +0.105 C ATOM 44 C LIG 1 -6.596 -0.926 -0.944 0.00 0.00 +0.106 C BRANCH 38 46 ATOM 45 C LIG 1 -5.573 0.212 -3.714 0.00 0.00 +0.009 C ATOM 46 C LIG 1 -4.676 -0.278 -2.574 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -4.271 -1.735 -2.820 0.00 0.00 +0.009 C ENDBRANCH 38 46 ENDBRANCH 31 39 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8