REMARK Name = BDB020712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.543 -0.194 -0.891 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.235 -0.379 -1.543 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.209 -1.366 -2.683 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.831 0.350 -1.098 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -0.605 1.287 -0.049 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.640 1.481 0.552 0.00 0.00 +0.048 A ATOM 7 C LIG 1 0.535 2.462 1.515 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -0.806 2.895 1.524 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -1.477 2.168 0.567 0.00 0.00 +0.100 A ATOM 10 C LIG 1 1.728 0.688 0.109 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -1.446 3.987 2.432 0.00 0.00 +0.040 A ATOM 12 S LIG 1 -3.088 4.465 2.395 0.00 0.00 -0.075 S ATOM 13 C LIG 1 -2.769 5.595 3.645 0.00 0.00 +0.156 A ATOM 14 N LIG 1 -1.532 5.641 4.088 0.00 0.00 -0.255 NA ATOM 15 C LIG 1 -0.773 4.717 3.390 0.00 0.00 +0.127 A ENDBRANCH 8 11 BRANCH 1 18 ATOM 16 N LIG 1 3.751 -0.251 -1.819 0.00 0.00 -0.307 N ATOM 17 H LIG 1 3.653 0.755 -1.892 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 2.741 -1.000 -1.272 0.00 0.00 +0.245 C ATOM 19 O LIG 1 2.776 -2.215 -1.118 0.00 0.00 -0.270 OA BRANCH 16 20 ATOM 20 C LIG 1 5.041 -0.809 -2.151 0.00 0.00 +0.145 C BRANCH 20 27 ATOM 21 C LIG 1 8.872 0.853 1.898 0.00 0.00 +0.063 C ATOM 22 C LIG 1 7.882 0.333 0.903 0.00 0.00 +0.016 A ATOM 23 N LIG 1 7.413 1.218 -0.036 0.00 0.00 -0.326 N ATOM 24 H LIG 1 7.732 2.179 -0.032 0.00 0.00 +0.169 HD ATOM 25 C LIG 1 6.495 0.906 -1.006 0.00 0.00 +0.254 A ATOM 26 O LIG 1 6.089 1.754 -1.796 0.00 0.00 -0.268 OA ATOM 27 C LIG 1 6.002 -0.511 -1.038 0.00 0.00 +0.037 A ATOM 28 C LIG 1 6.471 -1.377 -0.112 0.00 0.00 -0.039 A ATOM 29 C LIG 1 6.077 -2.824 0.010 0.00 0.00 +0.044 C ATOM 30 C LIG 1 7.433 -0.930 0.886 0.00 0.00 +0.024 A ENDBRANCH 20 27 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 4 31 ATOM 31 C LIG 1 -2.246 0.196 -1.681 0.00 0.00 +0.101 C ATOM 32 C LIG 1 -2.515 1.397 -2.612 0.00 0.00 +0.031 C BRANCH 31 33 ATOM 33 N LIG 1 -3.294 -0.034 -0.658 0.00 0.00 -0.294 NA ATOM 34 C LIG 1 -4.665 0.104 -1.169 0.00 0.00 +0.086 C ATOM 35 C LIG 1 -5.698 -0.521 -0.231 0.00 0.00 +0.034 C ATOM 36 C LIG 1 -5.499 -2.047 -0.172 0.00 0.00 +0.058 C ATOM 37 C LIG 1 -4.004 -2.420 -0.275 0.00 0.00 +0.034 C ATOM 38 C LIG 1 -3.088 -1.266 0.127 0.00 0.00 +0.086 C BRANCH 36 39 ATOM 39 N LIG 1 -6.193 -2.741 0.936 0.00 0.00 -0.305 NA ATOM 40 C LIG 1 -5.720 -2.384 2.272 0.00 0.00 +0.104 C ATOM 41 C LIG 1 -7.647 -2.591 0.858 0.00 0.00 +0.104 C ENDBRANCH 36 39 ENDBRANCH 31 33 ENDBRANCH 4 31 TORSDOF 7