REMARK Name = BDB042015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.372 1.421 -1.287 0.00 0.00 -0.341 N ATOM 2 H LIG 1 0.008 2.341 -1.046 0.00 0.00 +0.146 HD ENDROOT BRANCH 1 9 ATOM 3 N LIG 1 5.816 -0.592 0.236 0.00 0.00 -0.282 N ATOM 4 C LIG 1 5.787 0.787 0.090 0.00 0.00 +0.248 C ATOM 5 O LIG 1 6.704 1.579 0.198 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 4.407 1.148 -0.251 0.00 0.00 +0.042 A ATOM 7 C LIG 1 3.672 -0.024 -0.384 0.00 0.00 -0.016 A ATOM 8 C LIG 1 2.326 0.023 -0.718 0.00 0.00 +0.028 A ATOM 9 C LIG 1 1.702 1.270 -0.888 0.00 0.00 +0.028 A ATOM 10 C LIG 1 2.495 2.441 -0.781 0.00 0.00 +0.023 A ATOM 11 C LIG 1 3.853 2.393 -0.450 0.00 0.00 +0.015 A ATOM 12 C LIG 1 4.555 -1.204 -0.159 0.00 0.00 +0.144 C BRANCH 3 19 ATOM 13 O LIG 1 11.070 -2.248 0.102 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.892 -1.914 0.196 0.00 0.00 +0.219 C ATOM 15 N LIG 1 9.126 -1.703 -0.923 0.00 0.00 -0.255 N ATOM 16 H LIG 1 9.598 -1.810 -1.810 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.768 -1.489 -0.989 0.00 0.00 +0.240 C ATOM 18 O LIG 1 7.191 -1.501 -2.076 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 7.037 -1.381 0.358 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.987 -0.881 1.447 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.190 -1.807 1.529 0.00 0.00 +0.098 C ENDBRANCH 3 19 ENDBRANCH 1 9 BRANCH 1 22 ATOM 22 C LIG 1 -0.624 0.356 -1.120 0.00 0.00 +0.073 C ATOM 23 C LIG 1 -0.983 0.181 0.360 0.00 0.00 +0.037 C ATOM 24 C LIG 1 -2.414 -0.328 0.512 0.00 0.00 +0.087 C ATOM 25 N LIG 1 -3.409 0.649 0.034 0.00 0.00 -0.291 NA ATOM 26 C LIG 1 -2.927 1.413 -1.136 0.00 0.00 +0.087 C ATOM 27 C LIG 1 -1.865 0.692 -1.962 0.00 0.00 +0.037 C BRANCH 25 28 ATOM 28 C LIG 1 -4.749 0.027 -0.202 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -5.852 1.047 -0.525 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -5.925 2.293 0.122 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -6.947 3.195 -0.178 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.915 2.864 -1.123 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.865 1.629 -1.767 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.843 0.725 -1.469 0.00 0.00 +0.005 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -5.220 -0.883 0.942 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -5.327 -0.412 2.262 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.766 -1.251 3.287 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.109 -2.572 3.008 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.014 -3.055 1.705 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.574 -2.217 0.678 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 1 22 TORSDOF 6