REMARK Name = BDB019140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.766 -2.051 0.207 0.00 0.00 +0.099 A ATOM 2 C LIG 1 -0.410 -0.724 0.368 0.00 0.00 +0.086 A ATOM 3 N LIG 1 0.966 -0.741 0.501 0.00 0.00 -0.270 N ATOM 4 C LIG 1 1.742 0.418 0.710 0.00 0.00 +0.202 A ATOM 5 N LIG 1 1.150 1.582 0.751 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -0.221 1.618 0.599 0.00 0.00 +0.125 A ATOM 7 C LIG 1 1.364 -2.046 0.368 0.00 0.00 +0.207 A ATOM 8 C LIG 1 -1.035 0.555 0.421 0.00 0.00 +0.026 A ATOM 9 N LIG 1 0.346 -2.859 0.195 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -1.577 -3.342 -2.331 0.00 0.00 +0.066 C ATOM 11 C LIG 1 -2.516 -3.164 -1.173 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -2.106 -2.568 0.027 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -3.041 -2.465 1.063 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -4.343 -2.913 0.869 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.668 -3.464 -0.357 0.00 0.00 +0.111 A ATOM 16 N LIG 1 -3.789 -3.603 -1.374 0.00 0.00 -0.260 NA ENDBRANCH 1 12 BRANCH 8 17 ATOM 17 C LIG 1 -2.481 0.812 0.275 0.00 0.00 -0.014 A ATOM 18 C LIG 1 -3.233 1.269 1.369 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -4.612 1.455 1.251 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -5.239 1.189 0.032 0.00 0.00 +0.088 A ATOM 21 C LIG 1 -4.506 0.733 -1.065 0.00 0.00 +0.027 A ATOM 22 C LIG 1 -3.126 0.557 -0.944 0.00 0.00 +0.010 A BRANCH 20 23 ATOM 23 S LIG 1 -7.001 1.371 -0.112 0.00 0.00 -0.006 S ATOM 24 O LIG 1 -7.470 0.348 -1.026 0.00 0.00 -0.170 OA ATOM 25 O LIG 1 -7.543 1.472 1.230 0.00 0.00 -0.170 OA ATOM 26 C LIG 1 -7.185 2.950 -0.897 0.00 0.00 +0.200 C ENDBRANCH 20 23 ENDBRANCH 8 17 BRANCH 4 27 ATOM 27 N LIG 1 3.108 0.289 0.862 0.00 0.00 -0.310 N ATOM 28 H LIG 1 3.450 -0.594 1.223 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 3.918 1.418 1.290 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 5.371 1.075 1.134 0.00 0.00 +0.012 A ATOM 31 C LIG 1 5.979 0.967 -0.114 0.00 0.00 +0.005 A ATOM 32 C LIG 1 5.399 1.096 -1.473 0.00 0.00 +0.080 C ATOM 33 C LIG 1 6.691 1.153 -2.288 0.00 0.00 +0.234 C ATOM 34 O LIG 1 7.756 0.537 -1.527 0.00 0.00 -0.491 OA ATOM 35 C LIG 1 7.319 0.620 -0.231 0.00 0.00 +0.124 A ATOM 36 C LIG 1 8.112 0.363 0.869 0.00 0.00 +0.049 A ATOM 37 C LIG 1 7.527 0.472 2.130 0.00 0.00 +0.042 A ATOM 38 C LIG 1 6.176 0.823 2.252 0.00 0.00 +0.129 A ATOM 39 F LIG 1 5.645 0.900 3.481 0.00 0.00 -0.205 F ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 6