REMARK Name = BDB057984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.788 2.155 0.428 0.00 0.00 +0.094 A ATOM 2 C LIG 1 0.402 2.094 0.321 0.00 0.00 +0.097 A ATOM 3 N LIG 1 -0.053 3.419 0.435 0.00 0.00 -0.229 N ATOM 4 N LIG 1 0.993 4.296 0.550 0.00 0.00 -0.157 NA ATOM 5 C LIG 1 2.083 3.524 0.624 0.00 0.00 +0.191 A ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -0.463 0.926 0.164 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -0.625 0.024 1.222 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -1.465 -1.083 1.077 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -2.142 -1.311 -0.124 0.00 0.00 +0.121 A ATOM 10 C LIG 1 -1.976 -0.418 -1.183 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -1.139 0.694 -1.041 0.00 0.00 +0.013 A BRANCH 9 12 ATOM 12 O LIG 1 -2.930 -2.429 -0.128 0.00 0.00 -0.487 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.528 -2.794 -1.371 0.00 0.00 +0.264 C BRANCH 13 14 ATOM 14 C LIG 1 -4.245 -4.111 -1.192 0.00 0.00 -0.010 A ATOM 15 C LIG 1 -3.530 -5.260 -0.823 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -4.183 -6.484 -0.670 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.556 -6.573 -0.886 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.278 -5.439 -1.253 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.627 -4.213 -1.407 0.00 0.00 +0.007 A ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 2 6 BRANCH 3 20 ATOM 20 C LIG 1 -1.379 3.967 0.482 0.00 0.00 +0.066 A ATOM 21 C LIG 1 -2.514 3.199 0.757 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -3.785 3.790 0.791 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -3.955 5.160 0.562 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -2.817 5.934 0.307 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -1.547 5.347 0.273 0.00 0.00 +0.028 A BRANCH 23 26 ATOM 26 C LIG 1 -5.345 5.769 0.606 0.00 0.00 +0.013 C ATOM 27 C LIG 1 -5.732 6.384 -0.742 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -5.473 6.798 1.732 0.00 0.00 +0.012 C ENDBRANCH 23 26 ENDBRANCH 3 20 BRANCH 1 30 ATOM 29 C LIG 1 2.669 -0.071 -0.225 0.00 0.00 +0.248 C ATOM 30 N LIG 1 2.758 1.155 0.403 0.00 0.00 -0.278 N ATOM 31 H LIG 1 3.697 1.466 0.649 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 1.785 -0.431 -0.992 0.00 0.00 -0.270 OA BRANCH 29 36 ATOM 33 C LIG 1 5.994 -2.752 0.340 0.00 0.00 +0.121 A ATOM 34 C LIG 1 5.193 -2.835 -0.798 0.00 0.00 +0.046 A ATOM 35 C LIG 1 4.116 -1.956 -0.966 0.00 0.00 +0.016 A ATOM 36 C LIG 1 3.832 -0.982 -0.001 0.00 0.00 +0.037 A ATOM 37 C LIG 1 4.622 -0.913 1.152 0.00 0.00 +0.016 A ATOM 38 C LIG 1 5.696 -1.794 1.314 0.00 0.00 +0.046 A BRANCH 33 39 ATOM 39 O LIG 1 7.067 -3.542 0.639 0.00 0.00 -0.489 OA BRANCH 39 41 ATOM 40 C LIG 1 9.050 -4.635 -0.076 0.00 0.00 +0.051 C ATOM 41 C LIG 1 7.556 -4.461 -0.344 0.00 0.00 +0.167 C ATOM 42 C LIG 1 6.842 -5.802 -0.202 0.00 0.00 +0.051 C ENDBRANCH 39 41 ENDBRANCH 33 39 ENDBRANCH 29 36 ENDBRANCH 1 30 BRANCH 5 43 ATOM 43 C LIG 1 3.395 4.131 0.845 0.00 0.00 +0.359 C ATOM 44 O LIG 1 4.434 3.491 0.939 0.00 0.00 -0.243 OA BRANCH 43 45 ATOM 45 O LIG 1 3.338 5.486 0.949 0.00 0.00 -0.476 OA ATOM 46 H LIG 1 2.389 5.735 0.843 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 5 43 TORSDOF 12