REMARK Name = BDB022333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.526 1.170 1.782 0.00 0.00 -0.313 N ATOM 2 H LIG 1 -1.056 1.368 2.630 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.294 1.327 0.613 0.00 0.00 +0.032 A ATOM 4 C LIG 1 -2.639 0.931 0.639 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -3.475 1.006 -0.497 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -4.892 0.552 -0.451 0.00 0.00 +0.042 A ATOM 7 C LIG 1 -5.649 0.793 -1.530 0.00 0.00 +0.093 A ATOM 8 C LIG 1 -5.142 1.411 -2.772 0.00 0.00 +0.253 A ATOM 9 N LIG 1 -3.794 1.720 -2.820 0.00 0.00 -0.311 N ATOM 10 C LIG 1 -3.265 2.291 -4.048 0.00 0.00 +0.152 C ATOM 11 O LIG 1 -5.934 1.595 -3.694 0.00 0.00 -0.268 OA ATOM 12 C LIG 1 -2.946 1.543 -1.686 0.00 0.00 +0.054 A ATOM 13 C LIG 1 -1.596 1.923 -1.720 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -0.781 1.804 -0.589 0.00 0.00 +0.025 A BRANCH 6 15 ATOM 15 N LIG 1 -5.331 -0.106 0.696 0.00 0.00 -0.340 N ATOM 16 H LIG 1 -4.609 -0.683 1.116 0.00 0.00 +0.146 HD BRANCH 15 17 ATOM 17 C LIG 1 -6.668 -0.626 0.959 0.00 0.00 +0.070 C ATOM 18 C LIG 1 -6.946 -0.484 2.458 0.00 0.00 +0.028 C BRANCH 17 19 ATOM 19 C LIG 1 -6.840 -2.065 0.533 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -5.986 -2.756 -0.506 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -5.871 -3.154 0.939 0.00 0.00 +0.005 C ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 6 15 ENDBRANCH 1 3 BRANCH 1 27 ATOM 22 C LIG 1 3.120 0.595 1.303 0.00 0.00 +0.127 A ATOM 23 N LIG 1 3.655 1.039 2.469 0.00 0.00 -0.249 NA ATOM 24 C LIG 1 2.788 1.512 3.394 0.00 0.00 +0.133 A ATOM 25 C LIG 1 1.414 1.569 3.212 0.00 0.00 +0.080 A ATOM 26 CL LIG 1 0.418 2.196 4.474 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 0.867 1.113 2.003 0.00 0.00 +0.054 A ATOM 28 C LIG 1 1.750 0.607 1.044 0.00 0.00 +0.057 A BRANCH 22 31 ATOM 29 C LIG 1 6.330 -0.276 -0.686 0.00 0.00 +0.102 C ATOM 30 N LIG 1 5.402 0.310 0.288 0.00 0.00 -0.291 N ATOM 31 C LIG 1 4.043 0.014 0.266 0.00 0.00 +0.265 C ATOM 32 O LIG 1 3.559 -0.727 -0.591 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 6.028 1.411 1.010 0.00 0.00 +0.108 C ATOM 34 C LIG 1 7.288 1.722 0.215 0.00 0.00 +0.021 C ATOM 35 C LIG 1 7.683 0.361 -0.335 0.00 0.00 +0.026 C BRANCH 29 36 ATOM 36 C LIG 1 6.403 -1.810 -0.664 0.00 0.00 +0.181 C BRANCH 36 38 ATOM 37 C LIG 1 7.538 -3.676 -1.550 0.00 0.00 +0.194 C ATOM 38 O LIG 1 7.464 -2.257 -1.515 0.00 0.00 -0.381 OA ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 22 31 ENDBRANCH 1 27 TORSDOF 8