REMARK Name = BDB007590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.590 0.826 1.585 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.241 0.667 0.420 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -1.077 0.667 0.017 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -1.283 0.851 -0.957 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.262 0.493 -0.652 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.554 0.987 -0.425 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.563 0.840 -1.389 0.00 0.00 -0.033 A ATOM 8 C LIG 1 3.250 0.194 -2.594 0.00 0.00 +0.005 A ATOM 9 C LIG 1 1.968 -0.310 -2.822 0.00 0.00 +0.001 A ATOM 10 C LIG 1 0.976 -0.168 -1.852 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 C LIG 1 4.956 1.376 -1.133 0.00 0.00 +0.119 C BRANCH 11 12 ATOM 12 N LIG 1 5.931 0.450 -0.543 0.00 0.00 -0.296 NA ATOM 13 C LIG 1 6.216 -0.741 -1.350 0.00 0.00 +0.100 C ATOM 14 C LIG 1 7.490 -1.460 -0.838 0.00 0.00 +0.100 C ATOM 15 N LIG 1 7.704 -1.446 0.620 0.00 0.00 -0.298 NA ATOM 16 C LIG 1 6.486 -1.123 1.370 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.632 0.065 0.847 0.00 0.00 +0.100 C BRANCH 15 18 ATOM 18 C LIG 1 8.908 -0.717 1.048 0.00 0.00 +0.112 C BRANCH 18 19 ATOM 19 C LIG 1 8.880 0.821 1.091 0.00 0.00 +0.171 C BRANCH 19 20 ATOM 20 O LIG 1 8.625 1.396 -0.183 0.00 0.00 -0.394 OA ATOM 21 H LIG 1 7.703 1.140 -0.403 0.00 0.00 +0.209 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 3 22 ATOM 22 C LIG 1 -2.137 1.034 0.942 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 -3.504 0.556 0.427 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 -3.705 1.110 -0.880 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -4.490 0.669 -1.245 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -4.618 0.988 1.408 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -6.012 0.618 1.121 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -6.215 -0.800 0.809 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -7.665 -1.159 0.553 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -8.615 -0.166 0.250 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -9.943 -0.529 -0.012 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -10.321 -1.871 0.001 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.380 -2.859 0.282 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.219 1.289 0.275 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -8.058 -2.506 0.555 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -6.700 1.488 0.167 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 11