REMARK Name = BDB045639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.282 -1.477 -0.580 0.00 0.00 +0.041 A ATOM 2 S LIG 1 -1.034 -0.636 0.130 0.00 0.00 -0.052 S ATOM 3 C LIG 1 -2.106 -1.929 -0.272 0.00 0.00 +0.164 A ATOM 4 N LIG 1 -1.517 -2.960 -0.841 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 -0.174 -2.700 -1.033 0.00 0.00 +0.129 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 4.263 0.143 -0.685 0.00 0.00 +0.035 A ATOM 7 C LIG 1 3.164 0.961 -0.941 0.00 0.00 +0.024 A ATOM 8 C LIG 1 1.864 0.439 -0.904 0.00 0.00 +0.011 A ATOM 9 C LIG 1 1.634 -0.912 -0.609 0.00 0.00 -0.010 A ATOM 10 C LIG 1 2.743 -1.730 -0.357 0.00 0.00 +0.011 A ATOM 11 C LIG 1 4.042 -1.207 -0.393 0.00 0.00 +0.024 A BRANCH 6 15 ATOM 12 N LIG 1 7.440 1.996 -0.903 0.00 0.00 -0.251 N ATOM 13 H LIG 1 7.738 2.941 -1.098 0.00 0.00 +0.158 HD ATOM 14 C LIG 1 6.081 1.838 -0.956 0.00 0.00 +0.309 C ATOM 15 N LIG 1 5.598 0.584 -0.700 0.00 0.00 -0.269 N ATOM 16 H LIG 1 6.309 -0.112 -0.495 0.00 0.00 +0.156 HD ATOM 17 O LIG 1 5.410 2.832 -1.228 0.00 0.00 -0.252 OA BRANCH 12 21 ATOM 18 C LIG 1 10.394 0.149 -0.285 0.00 0.00 +0.139 A ATOM 19 O LIG 1 9.431 -0.797 -0.136 0.00 0.00 -0.358 OA ATOM 20 N LIG 1 8.190 -0.228 -0.348 0.00 0.00 -0.063 NA ATOM 21 C LIG 1 8.415 1.062 -0.626 0.00 0.00 +0.169 A ATOM 22 C LIG 1 9.799 1.347 -0.598 0.00 0.00 +0.091 A BRANCH 18 24 ATOM 23 C LIG 1 12.189 -0.265 1.377 0.00 0.00 +0.012 C ATOM 24 C LIG 1 11.794 -0.291 -0.090 0.00 0.00 +0.074 C ENDBRANCH 18 24 ENDBRANCH 12 21 ENDBRANCH 6 15 ENDBRANCH 1 9 BRANCH 3 25 ATOM 25 N LIG 1 -3.424 -1.969 0.040 0.00 0.00 -0.279 N ATOM 26 H LIG 1 -3.864 -2.820 -0.289 0.00 0.00 +0.155 HD BRANCH 25 27 ATOM 27 C LIG 1 -4.325 -0.882 -0.053 0.00 0.00 +0.130 A ATOM 28 N LIG 1 -3.960 0.279 -0.610 0.00 0.00 -0.217 NA ATOM 29 C LIG 1 -4.875 1.258 -0.639 0.00 0.00 +0.130 A ATOM 30 C LIG 1 -4.463 2.572 -1.222 0.00 0.00 +0.088 C ATOM 31 N LIG 1 -6.120 1.160 -0.145 0.00 0.00 -0.218 NA ATOM 32 C LIG 1 -6.491 -0.006 0.406 0.00 0.00 +0.127 A ATOM 33 C LIG 1 -5.594 -1.055 0.476 0.00 0.00 +0.087 A BRANCH 32 34 ATOM 34 N LIG 1 -7.761 -0.102 0.927 0.00 0.00 -0.314 N ATOM 35 C LIG 1 -8.695 1.009 0.751 0.00 0.00 +0.125 C ATOM 36 C LIG 1 -9.982 0.479 1.415 0.00 0.00 +0.070 C ATOM 37 C LIG 1 -9.953 -0.992 1.011 0.00 0.00 +0.039 C ATOM 38 C LIG 1 -8.471 -1.362 1.123 0.00 0.00 +0.108 C BRANCH 36 39 ATOM 39 N LIG 1 -11.220 1.139 1.011 0.00 0.00 -0.326 NA ATOM 40 H LIG 1 -12.007 0.731 1.515 0.00 0.00 +0.119 HD ATOM 41 H LIG 1 -11.185 2.122 1.279 0.00 0.00 +0.119 HD ENDBRANCH 36 39 ENDBRANCH 32 34 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 8