REMARK Name = BDB048201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.487 -1.523 -0.574 0.00 0.00 +0.252 C ATOM 2 N LIG 1 0.949 -1.195 -1.855 0.00 0.00 -0.293 N ATOM 3 O LIG 1 1.216 -1.666 0.406 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 2.408 -1.093 -2.085 0.00 0.00 +0.091 C ATOM 5 C LIG 1 3.062 0.077 -1.330 0.00 0.00 +0.037 C ATOM 6 C LIG 1 4.593 -0.046 -1.202 0.00 0.00 +0.091 C ATOM 7 C LIG 1 5.184 -1.051 -2.209 0.00 0.00 +0.093 C ATOM 8 N LIG 1 4.546 -2.366 -2.308 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 4.607 -2.720 -3.261 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 3.169 -2.405 -1.815 0.00 0.00 +0.103 C BRANCH 6 11 ATOM 11 C LIG 1 5.032 -0.340 0.241 0.00 0.00 +0.220 C ATOM 12 N LIG 1 4.882 0.676 1.180 0.00 0.00 -0.297 N ATOM 13 C LIG 1 4.521 2.069 0.896 0.00 0.00 +0.136 C ATOM 14 C LIG 1 4.037 2.785 2.162 0.00 0.00 +0.179 C ATOM 15 O LIG 1 5.016 2.804 3.209 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 5.871 1.651 3.228 0.00 0.00 +0.179 C ATOM 17 C LIG 1 5.259 0.409 2.573 0.00 0.00 +0.136 C ATOM 18 O LIG 1 5.508 -1.429 0.561 0.00 0.00 -0.275 OA ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 20 ATOM 19 C LIG 1 -1.686 -0.917 0.492 0.00 0.00 +0.134 A ATOM 20 C LIG 1 -0.943 -1.733 -0.345 0.00 0.00 +0.095 A ATOM 21 C LIG 1 -1.582 -2.822 -0.891 0.00 0.00 +0.129 A ATOM 22 N LIG 1 -2.891 -3.080 -0.710 0.00 0.00 -0.239 NA ATOM 23 C LIG 1 -3.564 -2.227 0.087 0.00 0.00 +0.136 A ATOM 24 N LIG 1 -3.003 -1.148 0.676 0.00 0.00 -0.216 NA BRANCH 23 25 ATOM 25 C LIG 1 -5.066 -2.435 0.268 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -5.438 -3.926 0.149 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -5.798 -1.640 -0.825 0.00 0.00 +0.019 C ATOM 28 C LIG 1 -5.526 -1.939 1.653 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 29 N LIG 1 -1.090 0.210 1.093 0.00 0.00 -0.328 N ATOM 30 H LIG 1 -0.201 -0.087 1.503 0.00 0.00 +0.147 HD BRANCH 29 31 ATOM 31 C LIG 1 -1.907 0.945 2.060 0.00 0.00 +0.105 C BRANCH 31 32 ATOM 32 C LIG 1 -2.807 1.958 1.351 0.00 0.00 +0.047 C BRANCH 32 33 ATOM 33 C LIG 1 -3.758 2.639 2.326 0.00 0.00 +0.161 C BRANCH 33 35 ATOM 34 C LIG 1 -3.852 4.010 4.239 0.00 0.00 +0.193 C ATOM 35 O LIG 1 -3.006 3.350 3.307 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 2 36 ATOM 36 C LIG 1 0.069 -0.815 -2.974 0.00 0.00 +0.111 C BRANCH 36 37 ATOM 37 C LIG 1 0.096 0.688 -3.315 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -0.736 0.947 -4.574 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -0.425 1.551 -2.166 0.00 0.00 +0.009 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 11