REMARK Name = BDB050502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.383 2.153 -0.414 0.00 0.00 -0.285 N ATOM 2 H LIG 1 -1.681 2.668 -1.235 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -2.212 2.244 0.693 0.00 0.00 +0.227 C ATOM 4 O LIG 1 -2.129 1.589 1.727 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 1.888 -0.393 -1.145 0.00 0.00 +0.109 A ATOM 6 C LIG 1 1.315 -0.384 0.128 0.00 0.00 +0.030 A ATOM 7 C LIG 1 0.239 0.467 0.402 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.281 1.294 -0.597 0.00 0.00 +0.034 A ATOM 9 C LIG 1 0.302 1.274 -1.872 0.00 0.00 +0.025 A ATOM 10 C LIG 1 1.379 0.429 -2.152 0.00 0.00 +0.030 A BRANCH 5 11 ATOM 11 S LIG 1 3.205 -1.522 -1.518 0.00 0.00 +0.076 S ATOM 12 O LIG 1 3.180 -2.616 -0.576 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 3.153 -1.779 -2.945 0.00 0.00 -0.150 OA BRANCH 11 17 ATOM 14 N LIG 1 6.192 0.555 -0.191 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.721 0.449 -1.041 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 4.989 -0.082 -0.088 0.00 0.00 +0.319 C ATOM 17 N LIG 1 4.579 -0.618 -1.294 0.00 0.00 -0.169 N ATOM 18 H LIG 1 5.094 -0.463 -2.149 0.00 0.00 +0.178 HD ATOM 19 O LIG 1 4.345 -0.163 0.943 0.00 0.00 -0.251 OA BRANCH 14 20 ATOM 20 C LIG 1 6.866 1.098 0.971 0.00 0.00 +0.106 C BRANCH 20 21 ATOM 21 C LIG 1 7.617 0.033 1.770 0.00 0.00 +0.018 C BRANCH 21 23 ATOM 22 C LIG 1 9.539 -1.596 1.823 0.00 0.00 +0.004 C ATOM 23 C LIG 1 8.783 -0.575 0.987 0.00 0.00 -0.002 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 11 17 ENDBRANCH 5 11 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 -3.317 3.272 0.509 0.00 0.00 +0.173 C BRANCH 24 25 ATOM 25 S LIG 1 -4.529 2.672 -0.704 0.00 0.00 -0.078 S BRANCH 25 26 ATOM 26 C LIG 1 -5.187 1.349 0.259 0.00 0.00 +0.177 A ATOM 27 N LIG 1 -4.815 0.028 0.011 0.00 0.00 -0.255 N ATOM 28 C LIG 1 -5.238 -0.980 0.891 0.00 0.00 +0.267 A ATOM 29 O LIG 1 -4.993 -2.181 0.783 0.00 0.00 -0.267 OA ATOM 30 C LIG 1 -6.105 -0.566 2.010 0.00 0.00 +0.065 A ATOM 31 C LIG 1 -6.448 0.776 2.109 0.00 0.00 +0.079 A ATOM 32 C LIG 1 -7.288 1.186 3.148 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -7.778 0.263 4.074 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -7.429 -1.083 3.968 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.591 -1.501 2.935 0.00 0.00 +0.015 A ATOM 36 N LIG 1 -5.962 1.735 1.220 0.00 0.00 -0.223 NA BRANCH 27 37 ATOM 37 C LIG 1 -4.021 -0.375 -1.116 0.00 0.00 +0.052 A ATOM 38 C LIG 1 -4.343 0.025 -2.420 0.00 0.00 +0.026 A ATOM 39 C LIG 1 -3.556 -0.370 -3.508 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -2.432 -1.178 -3.314 0.00 0.00 -0.050 A ATOM 41 C LIG 1 -1.605 -1.633 -4.480 0.00 0.00 +0.044 C ATOM 42 C LIG 1 -2.130 -1.616 -2.023 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -2.917 -1.219 -0.937 0.00 0.00 +0.026 A ENDBRANCH 27 37 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 10