REMARK Name = BDB021397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.244 -2.053 -0.320 0.00 0.00 +0.037 C ATOM 2 C LIG 1 1.177 -1.003 -0.899 0.00 0.00 -0.030 A ATOM 3 C LIG 1 0.623 0.124 -1.543 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.451 1.125 -2.073 0.00 0.00 +0.014 A ATOM 5 C LIG 1 2.836 1.028 -1.956 0.00 0.00 +0.014 A ATOM 6 C LIG 1 3.393 -0.056 -1.278 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -0.856 0.298 -1.655 0.00 0.00 +0.247 C ATOM 8 O LIG 1 -1.321 1.367 -2.038 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 -1.651 -0.786 -1.291 0.00 0.00 -0.294 N ATOM 10 C LIG 1 2.574 -1.069 -0.760 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -1.046 -2.105 -1.155 0.00 0.00 +0.116 C ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.867 -0.144 -1.163 0.00 0.00 +0.247 C ATOM 13 N LIG 1 5.408 -0.430 0.079 0.00 0.00 -0.287 N ATOM 14 C LIG 1 6.853 -0.425 0.269 0.00 0.00 +0.102 C ATOM 15 C LIG 1 7.313 1.048 0.407 0.00 0.00 +0.182 C ATOM 16 O LIG 1 6.688 1.690 1.542 0.00 0.00 -0.376 OA ATOM 17 C LIG 1 5.256 1.507 1.545 0.00 0.00 +0.182 C ATOM 18 C LIG 1 6.987 -1.159 1.610 0.00 0.00 +0.027 C ATOM 19 C LIG 1 5.663 -0.865 2.342 0.00 0.00 +0.027 C ATOM 20 C LIG 1 4.872 0.015 1.365 0.00 0.00 +0.102 C ATOM 21 O LIG 1 5.548 0.028 -2.170 0.00 0.00 -0.270 OA ENDBRANCH 6 12 BRANCH 1 23 ATOM 22 C LIG 1 1.222 -4.202 -1.396 0.00 0.00 +0.004 C ATOM 23 C LIG 1 0.823 -3.471 -0.119 0.00 0.00 +0.006 C ENDBRANCH 1 23 BRANCH 9 24 ATOM 24 C LIG 1 -3.100 -0.705 -1.515 0.00 0.00 +0.141 C BRANCH 24 25 ATOM 25 C LIG 1 -3.908 -0.382 -0.241 0.00 0.00 +0.149 C BRANCH 25 26 ATOM 26 C LIG 1 -3.601 0.997 0.425 0.00 0.00 +0.088 C ATOM 27 N LIG 1 -3.596 2.179 -0.447 0.00 0.00 -0.307 NA ATOM 28 H LIG 1 -2.871 2.083 -1.170 0.00 0.00 +0.123 HD ATOM 29 C LIG 1 -4.894 2.427 -1.072 0.00 0.00 +0.117 C ATOM 30 C LIG 1 -6.057 2.362 -0.109 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -5.916 1.768 1.159 0.00 0.00 -0.041 A ATOM 32 C LIG 1 -7.018 1.698 2.022 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -8.258 2.191 1.620 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.406 2.764 0.359 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.312 2.847 -0.503 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.563 1.268 1.609 0.00 0.00 +0.056 C ENDBRANCH 25 26 BRANCH 25 37 ATOM 37 O LIG 1 -3.673 -1.436 0.714 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -2.736 -1.365 0.967 0.00 0.00 +0.210 HD ENDBRANCH 25 37 ENDBRANCH 24 25 ENDBRANCH 9 24 TORSDOF 6