REMARK Name = BDB064667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.145 -0.155 -2.216 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.429 -0.063 -1.514 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.847 -1.121 -0.743 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -1.239 -2.199 -0.829 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -1.976 1.282 -1.650 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.451 1.719 -3.015 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.054 1.114 -3.079 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 2.239 -0.552 -1.776 0.00 0.00 -0.311 N ATOM 9 H LIG 1 2.267 -0.877 -2.735 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.036 -0.159 -1.220 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.935 0.224 -0.055 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.472 -0.561 -0.991 0.00 0.00 +0.074 C ATOM 13 C LIG 1 4.486 -1.502 -1.640 0.00 0.00 +0.028 C BRANCH 12 14 ATOM 14 C LIG 1 4.031 0.871 -0.847 0.00 0.00 +0.057 C BRANCH 14 18 ATOM 15 C LIG 1 7.060 1.276 2.221 0.00 0.00 -0.010 A ATOM 16 C LIG 1 7.414 1.316 0.865 0.00 0.00 +0.009 A ATOM 17 C LIG 1 6.440 1.184 -0.129 0.00 0.00 +0.004 A ATOM 18 C LIG 1 5.096 1.005 0.217 0.00 0.00 -0.046 A ATOM 19 C LIG 1 4.742 0.959 1.572 0.00 0.00 +0.004 A ATOM 20 C LIG 1 5.716 1.091 2.565 0.00 0.00 +0.009 A BRANCH 15 23 ATOM 21 C LIG 1 9.635 -0.585 2.816 0.00 0.00 +0.067 C ATOM 22 C LIG 1 9.206 0.649 3.525 0.00 0.00 +0.053 A ATOM 23 C LIG 1 8.084 1.421 3.254 0.00 0.00 +0.042 A ATOM 24 S LIG 1 8.013 2.739 4.357 0.00 0.00 -0.075 S ATOM 25 C LIG 1 9.457 2.185 5.090 0.00 0.00 +0.156 A ATOM 26 N LIG 1 9.988 1.100 4.579 0.00 0.00 -0.252 NA ENDBRANCH 15 23 ENDBRANCH 14 18 ENDBRANCH 12 14 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -2.245 1.163 -4.065 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -2.445 0.239 -3.828 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -3.058 -1.040 0.201 0.00 0.00 +0.200 C BRANCH 29 30 ATOM 30 C LIG 1 -4.419 -1.523 -0.429 0.00 0.00 +0.002 C ATOM 31 C LIG 1 -4.245 -2.968 -1.004 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -5.565 -3.519 -1.572 0.00 0.00 -0.010 C ATOM 33 C LIG 1 -6.622 -3.562 -0.460 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -6.847 -2.149 0.096 0.00 0.00 -0.010 C ATOM 35 C LIG 1 -7.322 -1.225 -1.034 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -6.270 -1.180 -2.154 0.00 0.00 -0.010 C ATOM 37 C LIG 1 -6.048 -2.598 -2.700 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -5.524 -1.613 0.669 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -4.945 -0.636 -1.587 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 40 ATOM 40 N LIG 1 -3.030 0.180 0.996 0.00 0.00 -0.239 N ATOM 41 N LIG 1 -3.943 1.160 0.855 0.00 0.00 -0.065 NA ATOM 42 N LIG 1 -3.638 2.129 1.709 0.00 0.00 -0.134 NA ATOM 43 C LIG 1 -2.519 1.747 2.385 0.00 0.00 +0.086 A ATOM 44 C LIG 1 -2.116 0.506 1.962 0.00 0.00 +0.134 A BRANCH 43 45 ATOM 45 C LIG 1 -1.805 2.597 3.459 0.00 0.00 +0.041 C ATOM 46 C LIG 1 -1.850 4.103 3.365 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -0.570 3.371 3.065 0.00 0.00 +0.010 C ENDBRANCH 43 45 ENDBRANCH 29 40 ENDBRANCH 3 29 TORSDOF 10