REMARK Name = BDB001396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.047 -1.893 1.247 0.00 0.00 -0.262 N ATOM 2 C LIG 1 -1.000 -1.622 -0.201 0.00 0.00 +0.192 C ATOM 3 C LIG 1 -1.640 -2.869 -0.779 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -2.028 -3.727 0.244 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -2.646 -4.943 0.013 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -2.865 -5.309 -1.317 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.469 -4.461 -2.367 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.852 -3.232 -2.104 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -1.711 -3.087 1.519 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -2.051 -3.536 2.599 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.753 -0.360 -0.639 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.089 -0.149 -0.253 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -3.798 0.990 -0.660 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -3.204 1.966 -1.475 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -1.870 1.748 -1.865 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -1.161 0.609 -1.461 0.00 0.00 +0.009 A BRANCH 14 17 ATOM 17 C LIG 1 -3.953 3.226 -1.946 0.00 0.00 -0.013 C ATOM 18 C LIG 1 -3.214 4.485 -1.445 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -4.012 3.250 -3.489 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -5.409 3.316 -1.430 0.00 0.00 +0.015 C ENDBRANCH 14 17 ENDBRANCH 2 11 BRANCH 1 21 ATOM 21 C LIG 1 -0.989 -0.837 2.257 0.00 0.00 +0.111 C BRANCH 21 23 ATOM 22 C LIG 1 -0.081 -0.072 4.482 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -0.116 -1.201 3.462 0.00 0.00 +0.016 C ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 2 24 ATOM 24 O LIG 1 0.337 -1.693 -0.718 0.00 0.00 -0.346 OA BRANCH 24 25 ATOM 25 C LIG 1 1.383 -1.160 0.078 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 C LIG 1 2.683 -1.220 -0.726 0.00 0.00 +0.132 C BRANCH 26 27 ATOM 27 N LIG 1 3.829 -0.802 0.060 0.00 0.00 -0.309 N ATOM 28 H LIG 1 4.233 -1.487 0.686 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 4.530 0.351 -0.232 0.00 0.00 +0.248 C ATOM 30 O LIG 1 4.225 1.129 -1.136 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.751 0.627 0.573 0.00 0.00 +0.078 A ATOM 32 C LIG 1 6.767 1.432 0.031 0.00 0.00 +0.129 A ATOM 33 C LIG 1 7.928 1.698 0.758 0.00 0.00 +0.046 A ATOM 34 C LIG 1 8.079 1.173 2.043 0.00 0.00 +0.004 A ATOM 35 C LIG 1 7.069 0.389 2.601 0.00 0.00 +0.001 A ATOM 36 C LIG 1 5.903 0.122 1.875 0.00 0.00 +0.017 A BRANCH 32 37 ATOM 37 O LIG 1 6.692 1.996 -1.218 0.00 0.00 -0.506 OA ATOM 38 H LIG 1 5.764 1.899 -1.529 0.00 0.00 +0.292 HD ENDBRANCH 32 37 ENDBRANCH 29 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 10