REMARK Name = BDB036072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.494 -0.431 1.331 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.232 -1.265 0.458 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.592 -2.310 -0.213 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.224 -2.522 -0.035 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.507 -1.667 0.792 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.120 -0.628 1.488 0.00 0.00 +0.060 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.960 -1.900 0.951 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.832 -0.828 0.682 0.00 0.00 -0.294 N ATOM 9 C LIG 1 4.285 -1.009 0.890 0.00 0.00 +0.077 C ATOM 10 C LIG 1 4.867 -1.787 -0.302 0.00 0.00 +0.022 C ATOM 11 C LIG 1 4.554 -1.053 -1.617 0.00 0.00 +0.003 C ATOM 12 C LIG 1 3.073 -0.680 -1.749 0.00 0.00 +0.019 C ATOM 13 C LIG 1 2.547 0.013 -0.486 0.00 0.00 +0.108 C ATOM 14 O LIG 1 2.311 -3.020 1.310 0.00 0.00 -0.270 OA BRANCH 9 15 ATOM 15 C LIG 1 4.666 -1.546 2.287 0.00 0.00 +0.035 C BRANCH 15 16 ATOM 16 C LIG 1 6.167 -1.690 2.549 0.00 0.00 +0.091 C BRANCH 16 17 ATOM 17 C LIG 1 6.922 -0.454 2.309 0.00 0.00 -0.097 C ATOM 18 C LIG 1 7.569 0.528 2.064 0.00 0.00 -0.066 C BRANCH 18 19 ATOM 19 C LIG 1 8.373 1.655 1.713 0.00 0.00 +0.030 A ATOM 20 C LIG 1 9.558 1.493 1.016 0.00 0.00 -0.003 A ATOM 21 C LIG 1 10.213 0.252 0.513 0.00 0.00 +0.146 C ATOM 22 N LIG 1 11.455 0.752 -0.063 0.00 0.00 -0.282 N ATOM 23 C LIG 1 11.500 2.135 -0.070 0.00 0.00 +0.248 C ATOM 24 O LIG 1 12.319 2.861 -0.595 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 10.320 2.605 0.664 0.00 0.00 +0.043 A ATOM 26 C LIG 1 9.949 3.898 0.982 0.00 0.00 +0.013 A ATOM 27 C LIG 1 8.760 4.069 1.693 0.00 0.00 +0.002 A ATOM 28 C LIG 1 7.977 2.955 2.057 0.00 0.00 +0.017 A BRANCH 22 29 ATOM 29 C LIG 1 12.340 -0.131 -0.816 0.00 0.00 +0.163 C ATOM 30 C LIG 1 12.039 -0.040 -2.313 0.00 0.00 +0.240 C ATOM 31 O LIG 1 10.910 -0.230 -2.769 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 13.078 0.287 -3.145 0.00 0.00 -0.255 N ATOM 33 H LIG 1 12.859 0.323 -4.131 0.00 0.00 +0.158 HD ATOM 34 C LIG 1 14.307 0.783 -2.806 0.00 0.00 +0.219 C ATOM 35 O LIG 1 15.107 1.114 -3.679 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 14.609 0.942 -1.338 0.00 0.00 +0.098 C ATOM 37 C LIG 1 13.824 -0.023 -0.468 0.00 0.00 +0.041 C ENDBRANCH 22 29 ENDBRANCH 18 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 5 7 BRANCH 2 38 ATOM 38 N LIG 1 -3.617 -0.998 0.343 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -3.913 -0.249 0.959 0.00 0.00 +0.155 HD ATOM 40 C LIG 1 -4.493 -1.488 -0.604 0.00 0.00 +0.235 C ATOM 41 O LIG 1 -4.163 -2.204 -1.553 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -5.992 -1.168 -0.371 0.00 0.00 +0.149 C ATOM 43 C LIG 1 -6.378 0.062 0.482 0.00 0.00 +0.061 C ATOM 44 C LIG 1 -7.604 0.688 -0.249 0.00 0.00 +0.037 C ATOM 45 C LIG 1 -7.270 2.029 -0.906 0.00 0.00 -0.017 A ATOM 46 C LIG 1 -8.346 2.906 -0.746 0.00 0.00 +0.032 A ATOM 47 C LIG 1 -8.362 4.148 -1.353 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -7.244 4.533 -2.092 0.00 0.00 +0.043 A ATOM 49 C LIG 1 -6.149 3.670 -2.244 0.00 0.00 +0.020 A ATOM 50 CL LIG 1 -7.212 6.081 -2.844 0.00 0.00 -0.083 Cl ATOM 51 N LIG 1 -9.433 2.342 -0.023 0.00 0.00 -0.343 N ATOM 52 H LIG 1 -10.131 2.034 -0.701 0.00 0.00 +0.146 HD ATOM 53 C LIG 1 -6.162 2.402 -1.658 0.00 0.00 +0.007 A ATOM 54 C LIG 1 -8.771 1.199 0.641 0.00 0.00 +0.115 C ATOM 55 C LIG 1 -7.962 -0.319 -1.380 0.00 0.00 +0.068 C ATOM 56 N LIG 1 -6.643 -0.905 -1.676 0.00 0.00 -0.301 NA ATOM 57 H LIG 1 -6.685 -1.762 -2.230 0.00 0.00 +0.123 HD BRANCH 43 58 ATOM 58 C LIG 1 -6.570 -0.291 1.951 0.00 0.00 -0.005 A ATOM 59 C LIG 1 -5.857 0.422 2.929 0.00 0.00 +0.145 A ATOM 60 F LIG 1 -5.015 1.395 2.540 0.00 0.00 -0.204 F ATOM 61 C LIG 1 -5.999 0.138 4.288 0.00 0.00 +0.076 A ATOM 62 CL LIG 1 -5.100 1.016 5.465 0.00 0.00 -0.081 Cl ATOM 63 C LIG 1 -6.870 -0.867 4.697 0.00 0.00 +0.023 A ATOM 64 C LIG 1 -7.590 -1.589 3.744 0.00 0.00 +0.002 A ATOM 65 C LIG 1 -7.443 -1.303 2.383 0.00 0.00 +0.007 A ENDBRANCH 43 58 BRANCH 55 66 ATOM 66 C LIG 1 -8.993 -1.438 -1.077 0.00 0.00 +0.025 C BRANCH 66 67 ATOM 67 C LIG 1 -9.955 -1.799 -2.251 0.00 0.00 -0.036 C ATOM 68 C LIG 1 -10.774 -3.039 -1.839 0.00 0.00 +0.010 C ATOM 69 C LIG 1 -9.196 -2.131 -3.548 0.00 0.00 +0.010 C ATOM 70 C LIG 1 -10.934 -0.637 -2.511 0.00 0.00 +0.010 C ENDBRANCH 66 67 ENDBRANCH 55 66 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 1 72 ATOM 71 C LIG 1 -1.534 1.428 2.835 0.00 0.00 +0.277 C ATOM 72 O LIG 1 -2.228 0.546 1.961 0.00 0.00 -0.493 OA ENDBRANCH 1 72 TORSDOF 12