REMARK Name = BDB022819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.795 -0.488 -1.532 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.275 -0.132 -0.488 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -0.517 1.389 -0.386 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -1.938 1.499 0.180 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -2.703 0.432 -0.624 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -1.663 -0.659 -0.970 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -3.887 -0.101 0.034 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -5.102 -0.281 -0.589 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -5.986 -0.821 0.336 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -7.291 -1.073 -0.109 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -7.613 -0.786 -1.384 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -6.655 -0.275 -2.181 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -5.263 -0.987 1.548 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -5.380 0.010 -1.871 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -3.974 -0.549 1.331 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -8.293 -1.595 0.700 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -9.200 -1.436 0.278 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -8.207 -1.359 1.678 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 O LIG 1 -0.484 1.996 -1.682 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -1.124 2.737 -1.660 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 4 21 ATOM 21 O LIG 1 -2.450 2.813 -0.047 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -2.039 3.407 0.605 0.00 0.00 +0.210 HD ENDBRANCH 4 21 BRANCH 2 23 ATOM 23 C LIG 1 0.047 -0.798 0.888 0.00 0.00 +0.014 C BRANCH 23 24 ATOM 24 C LIG 1 1.196 -0.221 1.732 0.00 0.00 +0.036 C BRANCH 24 25 ATOM 25 C LIG 1 2.590 -0.432 1.202 0.00 0.00 -0.045 A ATOM 26 C LIG 1 3.417 0.669 0.925 0.00 0.00 +0.032 A ATOM 27 C LIG 1 4.713 0.522 0.446 0.00 0.00 +0.073 A ATOM 28 C LIG 1 5.202 -0.781 0.240 0.00 0.00 +0.002 A ATOM 29 C LIG 1 6.506 -0.921 -0.248 0.00 0.00 +0.032 A ATOM 30 C LIG 1 7.273 0.214 -0.513 0.00 0.00 +0.092 A ATOM 31 C LIG 1 6.712 1.464 -0.270 0.00 0.00 +0.134 A ATOM 32 C LIG 1 4.394 -1.894 0.523 0.00 0.00 +0.010 A ATOM 33 N LIG 1 5.456 1.617 0.196 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 3.098 -1.719 1.006 0.00 0.00 +0.004 A BRANCH 31 35 ATOM 35 N LIG 1 7.380 2.658 -0.533 0.00 0.00 -0.342 N ATOM 36 H LIG 1 6.774 3.421 -0.240 0.00 0.00 +0.144 HD ATOM 37 H LIG 1 8.296 2.712 -0.100 0.00 0.00 +0.144 HD ENDBRANCH 31 35 BRANCH 30 38 ATOM 38 C LIG 1 8.604 0.071 -1.014 0.00 0.00 +0.103 C ATOM 39 N LIG 1 9.692 -0.074 -1.393 0.00 0.00 -0.191 NA ENDBRANCH 30 38 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 9