REMARK Name = BDB033960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.947 -0.630 -0.716 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.912 -0.422 0.165 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.104 -0.591 1.154 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.823 -0.529 -1.938 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 3.297 -0.998 -0.064 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 5.225 -2.323 -0.893 0.00 0.00 +0.213 C ATOM 7 N LIG 1 4.150 -1.503 -1.145 0.00 0.00 -0.304 N ATOM 8 H LIG 1 3.742 -1.482 -2.077 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 5.632 -2.557 0.239 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 7.022 -3.806 -1.858 0.00 0.00 +0.013 C ATOM 11 C LIG 1 5.854 -2.881 -2.154 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 3.935 0.207 0.637 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 3.278 0.559 1.944 0.00 0.00 +0.082 A ATOM 14 S LIG 1 3.760 1.987 2.774 0.00 0.00 -0.072 S ATOM 15 C LIG 1 2.610 1.661 4.013 0.00 0.00 +0.041 A ATOM 16 C LIG 1 1.938 0.475 3.708 0.00 0.00 +0.079 A ATOM 17 C LIG 1 0.945 0.009 4.594 0.00 0.00 +0.030 A ATOM 18 C LIG 1 0.649 0.740 5.750 0.00 0.00 +0.022 A ATOM 19 C LIG 1 1.332 1.920 6.026 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 0.949 2.808 7.452 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 2.324 2.405 5.170 0.00 0.00 +0.037 A ATOM 22 N LIG 1 2.318 -0.136 2.522 0.00 0.00 -0.244 NA ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 23 ATOM 23 C LIG 1 -0.491 -0.402 -0.252 0.00 0.00 +0.094 C BRANCH 23 24 ATOM 24 C LIG 1 -1.166 -1.760 0.057 0.00 0.00 +0.059 C BRANCH 24 25 ATOM 25 C LIG 1 -0.445 -2.952 -0.535 0.00 0.00 -0.046 A ATOM 26 C LIG 1 -0.481 -3.194 -1.915 0.00 0.00 +0.004 A ATOM 27 C LIG 1 0.215 -4.273 -2.461 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.954 -5.119 -1.637 0.00 0.00 +0.000 A ATOM 29 C LIG 1 0.996 -4.889 -0.263 0.00 0.00 +0.000 A ATOM 30 C LIG 1 0.298 -3.813 0.286 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 -1.211 0.769 0.447 0.00 0.00 +0.126 C BRANCH 31 32 ATOM 32 N LIG 1 -2.558 0.996 -0.035 0.00 0.00 -0.313 N ATOM 33 H LIG 1 -2.716 1.720 -0.738 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -3.669 0.511 0.612 0.00 0.00 +0.214 C ATOM 35 O LIG 1 -3.612 -0.208 1.605 0.00 0.00 -0.276 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.983 0.888 -0.041 0.00 0.00 +0.111 C BRANCH 36 37 ATOM 37 C LIG 1 -5.160 2.403 -0.183 0.00 0.00 +0.094 C BRANCH 37 38 ATOM 38 N LIG 1 -4.292 3.008 -1.215 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 -4.758 2.740 -2.598 0.00 0.00 +0.112 C ATOM 40 C LIG 1 -5.523 3.913 -3.236 0.00 0.00 +0.175 C ATOM 41 O LIG 1 -4.754 5.121 -3.301 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -3.778 5.228 -2.257 0.00 0.00 +0.175 C ATOM 43 C LIG 1 -4.190 4.473 -0.986 0.00 0.00 +0.112 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 2 23 TORSDOF 13