REMARK Name = BDB010453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.850 -1.200 -0.446 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.048 -0.266 0.065 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.422 0.929 0.589 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -0.592 1.758 0.949 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.692 1.122 0.621 0.00 0.00 +0.201 A ATOM 6 N LIG 1 1.719 1.249 0.707 0.00 0.00 -0.202 NA ATOM 7 C LIG 1 2.521 0.274 0.247 0.00 0.00 +0.221 A ATOM 8 N LIG 1 -1.409 -0.189 0.274 0.00 0.00 -0.307 N ATOM 9 N LIG 1 2.153 -0.898 -0.311 0.00 0.00 -0.206 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -2.964 1.606 0.691 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -3.683 1.855 -0.598 0.00 0.00 +0.132 C ATOM 12 C LIG 1 -5.164 2.233 -0.300 0.00 0.00 +0.187 C ATOM 13 O LIG 1 -5.314 3.292 0.661 0.00 0.00 -0.376 OA ATOM 14 C LIG 1 -4.640 2.966 1.885 0.00 0.00 +0.179 C ATOM 15 C LIG 1 -3.145 2.714 1.657 0.00 0.00 +0.136 C BRANCH 11 16 ATOM 16 C LIG 1 -2.956 2.827 -1.528 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -3.154 4.216 -1.486 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -2.466 5.067 -2.356 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -1.566 4.545 -3.281 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.352 3.172 -3.339 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.041 2.321 -2.471 0.00 0.00 +0.005 A ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 7 22 ATOM 22 C LIG 1 4.001 0.551 0.351 0.00 0.00 +0.301 C ATOM 23 N LIG 1 4.277 1.840 0.860 0.00 0.00 -0.169 N ATOM 24 H LIG 1 3.490 2.343 1.270 0.00 0.00 +0.178 HD ATOM 25 O LIG 1 4.854 -0.251 0.005 0.00 0.00 -0.265 OA BRANCH 23 26 ATOM 26 S LIG 1 5.733 2.329 1.438 0.00 0.00 +0.114 S ATOM 27 O LIG 1 5.601 3.733 1.754 0.00 0.00 -0.138 OA ATOM 28 O LIG 1 6.158 1.386 2.443 0.00 0.00 -0.138 OA BRANCH 26 29 ATOM 29 N LIG 1 6.727 2.198 0.084 0.00 0.00 -0.170 NA ATOM 30 C LIG 1 8.168 2.179 0.400 0.00 0.00 +0.132 C ATOM 31 C LIG 1 6.415 3.115 -1.028 0.00 0.00 +0.132 C ENDBRANCH 26 29 ENDBRANCH 23 26 ENDBRANCH 7 22 BRANCH 1 32 ATOM 32 N LIG 1 0.453 -2.362 -1.076 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -0.425 -2.267 -1.567 0.00 0.00 +0.148 HD BRANCH 32 35 ATOM 34 C LIG 1 2.548 -3.729 -0.864 0.00 0.00 +0.028 C ATOM 35 C LIG 1 1.370 -3.297 -1.735 0.00 0.00 +0.072 C BRANCH 35 36 ATOM 36 C LIG 1 1.839 -2.885 -3.134 0.00 0.00 +0.009 C ATOM 37 C LIG 1 2.487 -1.506 -3.457 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.832 -1.618 -4.851 0.00 0.00 +0.001 C ATOM 39 C LIG 1 0.758 -2.508 -4.189 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 1 32 BRANCH 8 40 ATOM 40 C LIG 1 -2.365 -1.280 0.259 0.00 0.00 +0.128 C BRANCH 40 41 ATOM 41 C LIG 1 -2.484 -2.128 1.547 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -3.023 -1.337 2.754 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.576 -1.890 4.110 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.425 -3.412 4.138 0.00 0.00 -0.014 C ATOM 45 C LIG 1 -3.785 -4.112 4.058 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -1.466 -3.908 3.041 0.00 0.00 +0.003 C ATOM 47 C LIG 1 -1.214 -2.897 1.916 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 8 40 TORSDOF 10