REMARK Name = BDB031491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.623 1.355 0.787 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -3.201 1.023 -0.515 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -2.353 0.245 -1.282 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.571 -0.237 -2.377 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.109 0.069 -0.526 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.030 -0.638 -0.867 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.098 -0.676 0.053 0.00 0.00 -0.014 A ATOM 8 C LIG 1 0.968 0.035 1.275 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.201 0.734 1.598 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.247 0.731 0.687 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.440 0.799 1.964 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -4.299 1.645 2.696 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -5.090 1.148 3.737 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -5.041 -0.204 4.059 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -6.031 -0.818 5.327 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -4.206 -1.065 3.352 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -3.411 -0.567 2.313 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -2.452 3.642 -0.118 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -2.373 2.753 0.993 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 2.381 -1.454 -0.261 0.00 0.00 +0.101 C ATOM 21 C LIG 1 2.704 -2.459 0.860 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 2.186 -2.233 -1.452 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 3.059 -2.634 -1.623 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.571 -0.463 -0.492 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 4.789 -1.130 -1.001 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 6.043 -0.431 -0.580 0.00 0.00 +0.072 C ATOM 27 C LIG 1 6.147 1.041 -1.073 0.00 0.00 +0.103 C ATOM 28 N LIG 1 6.285 0.904 -2.551 0.00 0.00 -0.300 NA ATOM 29 C LIG 1 6.324 -0.574 -2.752 0.00 0.00 +0.072 C ATOM 30 C LIG 1 7.475 1.573 -3.059 0.00 0.00 +0.105 C ATOM 31 C LIG 1 7.040 -1.099 -1.516 0.00 0.00 +0.040 C ATOM 32 C LIG 1 4.889 -1.105 -2.495 0.00 0.00 +0.103 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 33 ATOM 33 C LIG 1 -4.590 1.263 -0.889 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -5.579 0.220 -0.410 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -6.523 0.639 0.472 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -7.379 -0.292 0.964 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -7.350 -1.629 0.604 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -8.433 -2.760 1.299 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -6.404 -2.040 -0.328 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -5.510 -1.105 -0.846 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 8