REMARK Name = BDB064385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.251 3.549 2.489 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -4.530 2.785 0.519 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -3.607 3.643 1.089 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -3.033 4.223 0.493 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -5.215 2.019 1.185 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.650 2.936 -0.981 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -7.608 -1.934 3.064 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -6.999 -1.374 1.821 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -7.529 -0.446 0.939 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -8.851 0.234 1.159 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -6.636 -0.214 -0.202 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -6.999 0.527 -1.411 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -6.229 1.321 -2.053 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -4.841 1.647 -1.778 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -3.920 0.527 -1.455 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -4.188 -0.554 -0.626 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -2.974 -1.254 -0.619 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -2.671 -2.534 0.067 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -2.094 -0.642 -1.387 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -2.680 0.463 -1.907 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -5.397 -0.783 0.050 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -5.418 -1.822 1.387 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -8.369 0.320 -1.987 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -9.034 1.413 -2.562 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.312 1.252 -3.108 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -10.917 -0.004 -3.098 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -12.481 -0.205 -3.784 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -10.256 -1.103 -2.547 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -8.977 -0.947 -1.999 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 -2.353 2.351 2.812 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 -0.915 2.474 2.291 0.00 0.00 +0.003 C BRANCH 31 32 ATOM 32 C LIG 1 -0.750 2.091 0.814 0.00 0.00 +0.015 C BRANCH 32 33 ATOM 33 C LIG 1 0.699 2.235 0.324 0.00 0.00 +0.084 C BRANCH 33 34 ATOM 34 N LIG 1 1.654 1.412 1.083 0.00 0.00 -0.302 NA ATOM 35 C LIG 1 3.017 1.939 0.943 0.00 0.00 +0.085 C ATOM 36 C LIG 1 3.977 1.187 1.862 0.00 0.00 +0.023 C ATOM 37 C LIG 1 3.967 -0.332 1.644 0.00 0.00 +0.021 C ATOM 38 C LIG 1 2.539 -0.878 1.477 0.00 0.00 +0.023 C ATOM 39 C LIG 1 1.595 0.004 0.657 0.00 0.00 +0.085 C BRANCH 37 40 ATOM 40 C LIG 1 4.968 -0.761 0.572 0.00 0.00 -0.044 A ATOM 41 C LIG 1 6.185 -1.347 0.988 0.00 0.00 +0.009 A ATOM 42 C LIG 1 7.135 -1.682 0.038 0.00 0.00 -0.018 A ATOM 43 C LIG 1 8.476 -2.314 0.211 0.00 0.00 +0.144 C ATOM 44 N LIG 1 9.032 -2.264 -1.140 0.00 0.00 -0.282 N ATOM 45 C LIG 1 8.077 -1.860 -2.064 0.00 0.00 +0.248 C ATOM 46 O LIG 1 8.159 -1.842 -3.275 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 6.894 -1.439 -1.307 0.00 0.00 +0.042 A ATOM 48 C LIG 1 5.715 -0.887 -1.763 0.00 0.00 +0.013 A ATOM 49 C LIG 1 4.750 -0.548 -0.808 0.00 0.00 +0.004 A BRANCH 44 50 ATOM 50 C LIG 1 10.258 -2.969 -1.529 0.00 0.00 +0.163 C ATOM 51 C LIG 1 11.082 -3.433 -0.316 0.00 0.00 +0.240 C ATOM 52 O LIG 1 10.754 -4.388 0.390 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 12.145 -2.644 0.055 0.00 0.00 -0.255 N ATOM 54 H LIG 1 12.631 -2.921 0.898 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 12.510 -1.429 -0.468 0.00 0.00 +0.219 C ATOM 56 O LIG 1 13.364 -0.741 0.088 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 11.766 -0.965 -1.695 0.00 0.00 +0.098 C ATOM 58 C LIG 1 11.164 -2.142 -2.454 0.00 0.00 +0.041 C ENDBRANCH 44 50 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 11