REMARK Name = BDB001295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.006 0.453 -0.837 0.00 0.00 +0.043 C ATOM 2 C LIG 1 -0.909 -0.505 -0.333 0.00 0.00 +0.116 C ATOM 3 N LIG 1 0.430 -0.007 -0.673 0.00 0.00 -0.285 N ATOM 4 C LIG 1 1.483 -0.351 0.158 0.00 0.00 +0.302 C ATOM 5 N LIG 1 2.679 0.244 -0.156 0.00 0.00 -0.295 N ATOM 6 H LIG 1 2.609 1.140 -0.613 0.00 0.00 +0.151 HD ATOM 7 O LIG 1 1.365 -1.113 1.114 0.00 0.00 -0.253 OA ATOM 8 C LIG 1 0.584 0.670 -1.961 0.00 0.00 +0.109 C ATOM 9 C LIG 1 -0.532 0.318 -2.936 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -1.920 0.619 -2.369 0.00 0.00 +0.010 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.434 0.122 -0.271 0.00 0.00 +0.095 C BRANCH 11 12 ATOM 12 C LIG 1 -3.869 -1.313 -0.593 0.00 0.00 -0.016 A ATOM 13 C LIG 1 -3.631 -2.356 0.323 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -4.001 -3.674 0.041 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -4.621 -3.981 -1.165 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.871 -2.970 -2.087 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.499 -1.652 -1.804 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 O LIG 1 -3.322 0.243 1.161 0.00 0.00 -0.384 OA ATOM 19 H LIG 1 -3.119 1.169 1.373 0.00 0.00 +0.211 HD ENDBRANCH 11 18 BRANCH 11 20 ATOM 20 C LIG 1 -4.462 1.202 -0.728 0.00 0.00 +0.040 C BRANCH 20 21 ATOM 21 C LIG 1 -5.921 1.051 -0.254 0.00 0.00 +0.005 C BRANCH 21 22 ATOM 22 C LIG 1 -6.124 1.096 1.263 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 -7.602 1.153 1.644 0.00 0.00 +0.159 C BRANCH 23 25 ATOM 24 C LIG 1 -9.537 2.490 1.527 0.00 0.00 +0.193 C ATOM 25 O LIG 1 -8.160 2.386 1.190 0.00 0.00 -0.383 OA ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 11 20 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 C LIG 1 3.888 0.024 0.648 0.00 0.00 +0.088 C BRANCH 26 27 ATOM 27 C LIG 1 5.112 0.069 -0.291 0.00 0.00 +0.027 C BRANCH 27 28 ATOM 28 C LIG 1 6.456 -0.286 0.382 0.00 0.00 -0.009 C ATOM 29 C LIG 1 7.247 0.976 0.773 0.00 0.00 +0.003 C ATOM 30 C LIG 1 8.596 0.627 1.399 0.00 0.00 +0.000 C ATOM 31 C LIG 1 9.430 -0.255 0.476 0.00 0.00 +0.000 C ATOM 32 C LIG 1 8.664 -1.503 0.054 0.00 0.00 +0.000 C ATOM 33 C LIG 1 7.311 -1.153 -0.561 0.00 0.00 +0.003 C ENDBRANCH 27 28 ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 C LIG 1 3.981 1.037 1.818 0.00 0.00 +0.100 C BRANCH 34 35 ATOM 35 N LIG 1 2.771 1.122 2.643 0.00 0.00 -0.328 NA ATOM 36 H LIG 1 2.482 0.165 2.878 0.00 0.00 +0.118 HD ATOM 37 H LIG 1 2.000 1.442 2.056 0.00 0.00 +0.118 HD ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 5 26 TORSDOF 13