REMARK Name = BDB001058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.225 -1.291 -2.811 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.417 -0.639 -2.473 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.624 -1.352 -2.410 0.00 0.00 -0.041 A ATOM 4 C LIG 1 -2.626 -2.711 -2.756 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.442 -3.352 -3.130 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.242 -2.644 -3.158 0.00 0.00 +0.013 A ENDROOT BRANCH 1 8 ATOM 7 O LIG 1 1.752 -0.695 -3.879 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.059 -0.554 -2.873 0.00 0.00 +0.247 C ATOM 9 N LIG 1 1.432 0.259 -1.809 0.00 0.00 -0.295 N ATOM 10 C LIG 1 2.649 1.065 -1.955 0.00 0.00 +0.127 C ATOM 11 C LIG 1 2.733 2.190 -0.914 0.00 0.00 +0.124 C ATOM 12 N LIG 1 2.680 1.667 0.467 0.00 0.00 -0.327 N ATOM 13 C LIG 1 1.871 0.437 0.655 0.00 0.00 +0.124 C ATOM 14 C LIG 1 0.829 0.243 -0.465 0.00 0.00 +0.127 C BRANCH 12 15 ATOM 15 C LIG 1 3.843 1.670 1.251 0.00 0.00 +0.030 A ATOM 16 C LIG 1 3.726 1.685 2.651 0.00 0.00 +0.023 A ATOM 17 C LIG 1 4.849 1.680 3.483 0.00 0.00 +0.002 A ATOM 18 C LIG 1 6.123 1.657 2.927 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.268 1.640 1.544 0.00 0.00 +0.002 A ATOM 20 C LIG 1 5.139 1.647 0.716 0.00 0.00 +0.023 A ENDBRANCH 12 15 ENDBRANCH 1 8 BRANCH 3 21 ATOM 21 C LIG 1 -3.904 -0.654 -2.009 0.00 0.00 +0.093 C BRANCH 21 22 ATOM 22 C LIG 1 -3.780 0.080 -0.678 0.00 0.00 +0.074 A ATOM 23 C LIG 1 -3.869 -0.672 0.601 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -3.719 0.058 1.778 0.00 0.00 +0.050 A ATOM 25 C LIG 1 -3.787 -0.575 3.026 0.00 0.00 +0.014 A ATOM 26 C LIG 1 -4.006 -1.949 3.095 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -4.156 -2.686 1.921 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -3.484 1.509 1.701 0.00 0.00 +0.272 A ATOM 29 O LIG 1 -3.336 2.186 2.712 0.00 0.00 -0.266 OA ATOM 30 N LIG 1 -3.436 2.046 0.439 0.00 0.00 -0.242 N ATOM 31 H LIG 1 -3.278 3.047 0.366 0.00 0.00 +0.192 HD ATOM 32 C LIG 1 -4.089 -2.053 0.675 0.00 0.00 +0.010 A ATOM 33 N LIG 1 -3.575 1.364 -0.729 0.00 0.00 -0.175 NA ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 4