REMARK Name = BDB016713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.800 2.090 1.915 0.00 0.00 -0.041 A ATOM 2 C LIG 1 3.591 3.218 1.100 0.00 0.00 +0.031 A ATOM 3 C LIG 1 2.341 3.390 0.494 0.00 0.00 +0.067 A ATOM 4 C LIG 1 1.278 2.513 0.672 0.00 0.00 +0.027 A ATOM 5 C LIG 1 0.213 3.064 -0.108 0.00 0.00 +0.093 A ATOM 6 N LIG 1 0.605 4.173 -0.752 0.00 0.00 -0.173 NA ATOM 7 C LIG 1 1.481 1.385 1.489 0.00 0.00 +0.012 A ATOM 8 N LIG 1 1.872 4.355 -0.352 0.00 0.00 -0.276 N ATOM 9 H LIG 1 2.374 5.160 -0.707 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.730 1.199 2.102 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.961 -1.635 -0.665 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.103 -0.425 0.031 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.687 -0.426 1.289 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.997 0.654 2.287 0.00 0.00 +0.081 C ATOM 15 C LIG 1 5.126 1.853 2.601 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.689 -0.077 3.415 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.720 -1.417 3.072 0.00 0.00 -0.284 N ATOM 18 H LIG 1 7.137 -2.120 3.661 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.128 0.440 4.428 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 6.434 2.024 1.855 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.139 -1.642 1.822 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.019 -2.849 1.167 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.417 -2.838 -0.095 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.149 -2.704 -2.632 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.366 -1.510 -1.892 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 C LIG 1 -1.116 2.548 -0.267 0.00 0.00 +0.031 C ATOM 27 C LIG 1 -1.832 1.911 0.676 0.00 0.00 +0.017 C BRANCH 27 28 ATOM 28 C LIG 1 -3.163 1.422 0.496 0.00 0.00 +0.013 A ATOM 29 S LIG 1 -3.948 1.309 -1.033 0.00 0.00 -0.092 S ATOM 30 C LIG 1 -5.377 0.651 -0.365 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -5.272 0.518 1.003 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -4.007 0.951 1.491 0.00 0.00 +0.016 A BRANCH 30 33 ATOM 33 C LIG 1 -6.547 0.320 -1.252 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 N LIG 1 -7.090 -1.021 -0.978 0.00 0.00 -0.293 NA ATOM 35 C LIG 1 -8.432 -1.161 -1.584 0.00 0.00 +0.113 C ATOM 36 C LIG 1 -8.803 -2.632 -1.817 0.00 0.00 +0.175 C ATOM 37 O LIG 1 -7.939 -3.272 -2.767 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -6.614 -2.721 -2.782 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -6.196 -2.108 -1.436 0.00 0.00 +0.113 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 27 28 ENDBRANCH 5 26 TORSDOF 6