REMARK Name = BDB001954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.730 -0.052 -1.471 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -0.028 -1.050 -0.955 0.00 0.00 -0.181 NA ATOM 3 C LIG 1 1.011 -0.696 -0.213 0.00 0.00 +0.222 A ATOM 4 N LIG 1 1.348 0.556 0.044 0.00 0.00 -0.181 NA ATOM 5 C LIG 1 0.593 1.494 -0.517 0.00 0.00 +0.225 A ATOM 6 N LIG 1 -0.461 1.228 -1.274 0.00 0.00 -0.181 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -1.831 -0.424 -2.228 0.00 0.00 -0.313 N ATOM 8 H LIG 1 -1.978 -1.421 -2.079 0.00 0.00 +0.149 HD BRANCH 7 9 ATOM 9 C LIG 1 -3.022 0.387 -2.006 0.00 0.00 +0.109 C BRANCH 9 10 ATOM 10 C LIG 1 -4.296 -0.444 -2.217 0.00 0.00 +0.057 C BRANCH 10 12 ATOM 11 C LIG 1 -4.030 -2.607 -0.871 0.00 0.00 +0.123 A ATOM 12 C LIG 1 -4.615 -1.336 -1.030 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -5.507 -0.865 -0.050 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -5.817 -1.643 1.063 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.239 -2.899 1.213 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.348 -3.380 0.252 0.00 0.00 +0.046 A BRANCH 11 18 ATOM 17 C LIG 1 -2.680 -4.331 -1.820 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -3.142 -2.985 -1.844 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 19 ATOM 19 N LIG 1 1.808 -1.659 0.364 0.00 0.00 -0.302 N ATOM 20 H LIG 1 2.311 -1.245 1.144 0.00 0.00 +0.150 HD BRANCH 19 21 ATOM 21 C LIG 1 1.277 -3.005 0.616 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 C LIG 1 0.190 -3.006 1.718 0.00 0.00 +0.231 C ATOM 23 O LIG 1 0.352 -3.368 2.878 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -1.046 -2.575 1.316 0.00 0.00 -0.328 N ATOM 25 H LIG 1 -1.151 -2.051 0.452 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -1.752 -2.444 2.029 0.00 0.00 +0.145 HD ENDBRANCH 21 22 BRANCH 21 27 ATOM 27 C LIG 1 2.422 -3.990 0.941 0.00 0.00 +0.069 C BRANCH 27 28 ATOM 28 C LIG 1 3.442 -3.523 1.943 0.00 0.00 -0.019 A ATOM 29 C LIG 1 4.629 -2.767 1.675 0.00 0.00 +0.022 A ATOM 30 C LIG 1 5.276 -2.568 2.891 0.00 0.00 +0.138 A ATOM 31 N LIG 1 6.424 -1.902 3.113 0.00 0.00 -0.237 NA ATOM 32 C LIG 1 6.962 -1.394 1.981 0.00 0.00 +0.113 A ATOM 33 C LIG 1 6.428 -1.513 0.705 0.00 0.00 +0.020 A ATOM 34 N LIG 1 4.535 -3.176 3.864 0.00 0.00 -0.346 N ATOM 35 H LIG 1 4.787 -3.176 4.841 0.00 0.00 +0.167 HD ATOM 36 C LIG 1 5.233 -2.213 0.533 0.00 0.00 +0.013 A ATOM 37 C LIG 1 3.429 -3.763 3.307 0.00 0.00 +0.088 A ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 19 21 ENDBRANCH 3 19 BRANCH 5 38 ATOM 38 N LIG 1 0.971 2.804 -0.222 0.00 0.00 -0.283 N ATOM 39 H LIG 1 1.791 2.784 0.368 0.00 0.00 +0.155 HD BRANCH 38 40 ATOM 40 C LIG 1 0.530 4.059 -0.652 0.00 0.00 +0.034 A ATOM 41 C LIG 1 1.072 5.205 -0.050 0.00 0.00 +0.033 A ATOM 42 C LIG 1 0.653 6.501 -0.411 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -0.339 6.676 -1.395 0.00 0.00 +0.071 A ATOM 44 N LIG 1 -0.774 7.891 -1.774 0.00 0.00 -0.255 NA ATOM 45 C LIG 1 -0.228 8.974 -1.179 0.00 0.00 +0.111 A ATOM 46 C LIG 1 0.749 8.906 -0.203 0.00 0.00 +0.020 A ATOM 47 C LIG 1 -0.875 5.541 -1.980 0.00 0.00 +0.030 A ATOM 48 C LIG 1 1.194 7.649 0.185 0.00 0.00 +0.011 A ATOM 49 C LIG 1 -0.457 4.252 -1.618 0.00 0.00 +0.025 A ENDBRANCH 38 40 ENDBRANCH 5 38 TORSDOF 12