REMARK Name = BDB064969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.830 1.207 0.797 0.00 0.00 +0.110 C ATOM 2 C LIG 1 -0.864 1.373 1.971 0.00 0.00 +0.046 C ATOM 3 C LIG 1 0.203 2.397 1.622 0.00 0.00 +0.110 C ATOM 4 N LIG 1 1.003 1.976 0.472 0.00 0.00 -0.300 N ATOM 5 C LIG 1 2.309 2.454 0.388 0.00 0.00 +0.230 C ATOM 6 O LIG 1 2.707 3.341 1.152 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.366 1.116 -0.523 0.00 0.00 +0.110 C ATOM 8 C LIG 1 -1.150 1.276 -0.580 0.00 0.00 +0.046 C ENDROOT BRANCH 1 16 ATOM 9 C LIG 1 -3.870 -5.988 -0.369 0.00 0.00 +0.109 C ATOM 10 C LIG 1 -2.548 -5.355 -0.013 0.00 0.00 +0.213 C ATOM 11 N LIG 1 -2.577 -4.051 0.465 0.00 0.00 -0.297 N ATOM 12 C LIG 1 -3.830 -3.402 0.904 0.00 0.00 +0.148 C ATOM 13 C LIG 1 -3.647 -1.933 1.000 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -4.593 -0.911 1.233 0.00 0.00 +0.152 A ATOM 15 N LIG 1 -4.008 0.291 1.233 0.00 0.00 -0.155 NA ATOM 16 N LIG 1 -2.708 0.053 0.959 0.00 0.00 -0.263 N ATOM 17 C LIG 1 -2.441 -1.280 0.852 0.00 0.00 +0.048 A ATOM 18 C LIG 1 -1.159 -1.972 0.572 0.00 0.00 +0.074 C ATOM 19 C LIG 1 -1.308 -3.463 0.942 0.00 0.00 +0.114 C ATOM 20 O LIG 1 -1.502 -5.987 -0.165 0.00 0.00 -0.276 OA BRANCH 14 21 ATOM 21 N LIG 1 -5.919 -1.164 1.440 0.00 0.00 -0.283 N ATOM 22 C LIG 1 -6.966 -0.613 0.640 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -8.312 -0.643 1.056 0.00 0.00 -0.025 A ATOM 24 C LIG 1 -9.318 -0.094 0.240 0.00 0.00 +0.014 A ATOM 25 C LIG 1 -9.020 0.468 -1.009 0.00 0.00 -0.006 A ATOM 26 C LIG 1 -7.695 0.462 -1.467 0.00 0.00 +0.027 A ATOM 27 C LIG 1 -8.709 -1.206 2.395 0.00 0.00 +0.038 C ATOM 28 C LIG 1 -7.603 -2.060 2.990 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -6.692 -0.074 -0.632 0.00 0.00 +0.033 A ATOM 30 C LIG 1 -6.283 -1.320 2.859 0.00 0.00 +0.113 C BRANCH 25 31 ATOM 31 C LIG 1 -10.110 1.023 -1.785 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -10.204 2.341 -2.176 0.00 0.00 +0.116 A ATOM 33 N LIG 1 -11.386 2.453 -2.849 0.00 0.00 -0.274 N ATOM 34 C LIG 1 -11.931 3.643 -3.457 0.00 0.00 +0.172 C ATOM 35 N LIG 1 -12.075 1.298 -2.918 0.00 0.00 -0.179 NA ATOM 36 C LIG 1 -11.304 0.432 -2.253 0.00 0.00 +0.142 A ENDBRANCH 25 31 BRANCH 26 37 ATOM 37 C LIG 1 -7.302 1.021 -2.811 0.00 0.00 +0.372 C ATOM 38 F LIG 1 -6.087 0.572 -3.247 0.00 0.00 -0.204 F ATOM 39 F LIG 1 -7.201 2.381 -2.807 0.00 0.00 -0.204 F ENDBRANCH 26 37 ENDBRANCH 14 21 ENDBRANCH 1 16 BRANCH 5 40 ATOM 40 C LIG 1 3.254 1.857 -0.678 0.00 0.00 +0.181 C BRANCH 40 41 ATOM 41 N LIG 1 4.463 1.280 -0.064 0.00 0.00 -0.286 NA ATOM 42 C LIG 1 5.312 2.283 0.622 0.00 0.00 +0.120 C ATOM 43 C LIG 1 6.713 1.780 0.435 0.00 0.00 -0.028 A ATOM 44 C LIG 1 6.713 0.777 -0.556 0.00 0.00 -0.028 A ATOM 45 C LIG 1 7.879 0.145 -0.962 0.00 0.00 +0.019 A ATOM 46 C LIG 1 9.032 0.565 -0.323 0.00 0.00 +0.050 A ATOM 47 C LIG 1 10.416 0.128 -0.500 0.00 0.00 +0.255 C ATOM 48 O LIG 1 10.763 -0.747 -1.269 0.00 0.00 -0.270 OA ATOM 49 N LIG 1 11.180 0.872 0.354 0.00 0.00 -0.222 N ATOM 50 C LIG 1 10.415 1.741 1.087 0.00 0.00 +0.255 C ATOM 51 O LIG 1 10.768 2.553 1.921 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 9.032 1.554 0.656 0.00 0.00 +0.050 A ATOM 53 C LIG 1 7.878 2.196 1.064 0.00 0.00 +0.019 A ATOM 54 C LIG 1 5.314 0.590 -1.057 0.00 0.00 +0.120 C BRANCH 49 55 ATOM 55 C LIG 1 12.619 0.735 0.530 0.00 0.00 +0.171 C ATOM 56 C LIG 1 12.923 -0.640 1.129 0.00 0.00 +0.240 C ATOM 57 O LIG 1 12.274 -1.128 2.053 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 13.981 -1.322 0.585 0.00 0.00 -0.255 N ATOM 59 H LIG 1 14.190 -2.208 1.028 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 14.365 -1.266 -0.728 0.00 0.00 +0.219 C ATOM 61 O LIG 1 15.065 -2.151 -1.215 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 13.823 -0.126 -1.554 0.00 0.00 +0.098 C ATOM 63 C LIG 1 13.453 1.078 -0.704 0.00 0.00 +0.041 C ENDBRANCH 49 55 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 7