REMARK Name = BDB049455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 7.031 2.027 -1.059 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 6.238 1.135 -0.767 0.00 0.00 +0.218 C ATOM 3 N LIG 1 4.887 1.325 -0.862 0.00 0.00 -0.282 N ATOM 4 H LIG 1 4.566 2.205 -1.248 0.00 0.00 +0.155 HD ATOM 5 C LIG 1 3.923 0.378 -0.493 0.00 0.00 +0.079 A ATOM 6 C LIG 1 4.322 -0.773 0.193 0.00 0.00 -0.020 A ATOM 7 C LIG 1 3.356 -1.708 0.584 0.00 0.00 +0.029 A ATOM 8 C LIG 1 2.002 -1.523 0.269 0.00 0.00 +0.036 A ATOM 9 N LIG 1 1.075 -2.495 0.725 0.00 0.00 -0.299 N ATOM 10 H LIG 1 1.399 -3.448 0.524 0.00 0.00 +0.154 HD ATOM 11 C LIG 1 -0.316 -2.414 0.654 0.00 0.00 +0.130 A ATOM 12 N LIG 1 -1.012 -3.562 0.228 0.00 0.00 -0.200 N ATOM 13 C LIG 1 -2.400 -3.549 0.077 0.00 0.00 +0.160 A ATOM 14 N LIG 1 -3.144 -2.419 0.266 0.00 0.00 -0.213 NA ATOM 15 C LIG 1 -2.517 -1.346 0.685 0.00 0.00 +0.127 A ATOM 16 N LIG 1 -3.188 -0.145 0.775 0.00 0.00 -0.307 N ATOM 17 C LIG 1 -3.199 0.690 1.972 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -3.725 2.039 1.465 0.00 0.00 +0.137 C ATOM 19 C LIG 1 -4.579 1.706 0.238 0.00 0.00 +0.058 C ATOM 20 O LIG 1 -2.703 3.015 1.205 0.00 0.00 -0.375 OA ATOM 21 C LIG 1 -1.665 2.624 0.306 0.00 0.00 +0.160 C ATOM 22 C LIG 1 -0.519 3.632 0.400 0.00 0.00 +0.031 C ATOM 23 C LIG 1 0.849 3.004 0.122 0.00 0.00 +0.043 C ATOM 24 C LIG 1 0.984 2.362 -1.261 0.00 0.00 +0.229 C ATOM 25 O LIG 1 2.287 1.788 -1.434 0.00 0.00 -0.490 OA ATOM 26 C LIG 1 -4.340 0.211 -0.064 0.00 0.00 +0.103 C ATOM 27 C LIG 1 -2.754 -4.822 -0.305 0.00 0.00 +0.069 A ATOM 28 C LIG 1 -1.546 -5.531 -0.386 0.00 0.00 +0.137 A ATOM 29 N LIG 1 -0.483 -4.785 -0.082 0.00 0.00 -0.172 NA ATOM 30 C LIG 1 -1.047 -1.340 0.992 0.00 0.00 +0.087 A ATOM 31 C LIG 1 1.630 -0.355 -0.424 0.00 0.00 +0.070 A ATOM 32 C LIG 1 5.761 -0.919 0.604 0.00 0.00 +0.046 C ATOM 33 C LIG 1 2.573 0.613 -0.781 0.00 0.00 +0.144 A ATOM 34 C LIG 1 6.693 -0.259 -0.398 0.00 0.00 +0.101 C ENDROOT BRANCH 26 35 ATOM 35 C LIG 1 -4.110 -0.044 -1.566 0.00 0.00 +0.178 C BRANCH 35 36 ATOM 36 O LIG 1 -2.981 0.672 -2.073 0.00 0.00 -0.393 OA ATOM 37 H LIG 1 -2.817 0.326 -2.967 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 26 35 TORSDOF 2