REMARK Name = BDB006561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.158 -2.461 -0.813 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.031 -0.994 -0.988 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.788 0.042 -0.438 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.242 1.266 -0.830 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.807 2.490 -0.430 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.956 2.463 0.366 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.534 1.254 0.754 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.871 0.986 -1.604 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.947 0.039 0.371 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.036 -0.382 -1.723 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.144 -1.004 -2.502 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.762 1.302 1.596 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.620 0.230 1.488 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.489 -0.434 0.737 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.986 2.276 2.306 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.897 0.201 2.184 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.716 -0.098 3.675 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.822 -0.789 1.494 0.00 0.00 -0.027 A ATOM 19 C LIG 1 7.831 -0.313 0.638 0.00 0.00 +0.009 A ATOM 20 C LIG 1 8.691 -1.191 -0.043 0.00 0.00 -0.044 A ATOM 21 C LIG 1 8.520 -2.570 0.138 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.515 -3.057 0.973 0.00 0.00 +0.001 A ATOM 23 C LIG 1 6.668 -2.174 1.642 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 9.776 -0.632 -0.947 0.00 0.00 +0.013 C ATOM 25 C LIG 1 9.597 -1.092 -2.396 0.00 0.00 +0.012 C ATOM 26 C LIG 1 11.173 -0.986 -0.430 0.00 0.00 +0.012 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -1.718 1.999 -2.239 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -3.076 2.126 -1.589 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -3.216 2.274 -0.203 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -4.482 2.384 0.379 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -5.646 2.356 -0.402 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -5.496 2.253 -1.795 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -4.231 2.141 -2.381 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -6.986 2.431 0.210 0.00 0.00 -0.006 A ATOM 35 C LIG 1 -7.438 1.537 1.204 0.00 0.00 +0.045 A ATOM 36 C LIG 1 -8.708 1.668 1.785 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -9.563 2.682 1.365 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -9.149 3.568 0.374 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.877 3.445 -0.192 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -6.594 0.436 1.715 0.00 0.00 +0.247 C ATOM 41 N LIG 1 -6.451 -0.688 0.931 0.00 0.00 -0.295 N ATOM 42 C LIG 1 -5.594 -1.787 1.346 0.00 0.00 +0.139 C ATOM 43 C LIG 1 -5.519 -2.702 0.123 0.00 0.00 +0.133 C ATOM 44 C LIG 1 -6.862 -2.458 -0.560 0.00 0.00 +0.052 C ATOM 45 C LIG 1 -7.095 -0.972 -0.341 0.00 0.00 +0.111 C ATOM 46 O LIG 1 -6.082 0.564 2.824 0.00 0.00 -0.270 OA BRANCH 43 47 ATOM 47 O LIG 1 -5.368 -4.066 0.475 0.00 0.00 -0.390 OA ATOM 48 H LIG 1 -5.409 -4.588 -0.344 0.00 0.00 +0.210 HD ENDBRANCH 43 47 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9