REMARK Name = BDB053503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.099 -3.567 1.477 0.00 0.00 +0.121 A ATOM 2 N LIG 1 1.393 -3.977 1.654 0.00 0.00 -0.263 N ATOM 3 H LIG 1 1.739 -4.926 1.730 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 2.286 -2.980 1.702 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 1.550 -1.863 1.597 0.00 0.00 +0.094 A ATOM 6 C LIG 1 0.172 -2.192 1.467 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.163 -0.532 1.623 0.00 0.00 +0.004 A ATOM 8 C LIG 1 3.435 -0.348 2.190 0.00 0.00 +0.034 A ATOM 9 C LIG 1 4.036 0.911 2.195 0.00 0.00 +0.049 A ATOM 10 C LIG 1 3.356 2.007 1.663 0.00 0.00 +0.024 A ATOM 11 C LIG 1 2.091 1.840 1.101 0.00 0.00 +0.002 A ATOM 12 C LIG 1 1.499 0.576 1.077 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 N LIG 1 5.329 1.128 2.752 0.00 0.00 -0.216 N ATOM 14 H LIG 1 5.595 2.080 2.994 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 6.655 0.220 2.237 0.00 0.00 +0.072 S ATOM 16 O LIG 1 6.462 -1.170 2.585 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 7.825 0.944 2.692 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 6.591 0.372 0.467 0.00 0.00 +0.108 A ATOM 19 C LIG 1 6.003 -0.641 -0.297 0.00 0.00 +0.029 A ATOM 20 C LIG 1 5.967 -0.519 -1.686 0.00 0.00 +0.002 A ATOM 21 C LIG 1 6.529 0.599 -2.305 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.133 1.598 -1.539 0.00 0.00 +0.002 A ATOM 23 C LIG 1 7.170 1.486 -0.149 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 25 ATOM 24 C LIG 1 -2.267 -4.249 1.168 0.00 0.00 +0.249 C ATOM 25 N LIG 1 -0.928 -4.486 1.390 0.00 0.00 -0.267 N ATOM 26 H LIG 1 -0.742 -5.450 1.641 0.00 0.00 +0.157 HD ATOM 27 O LIG 1 -3.094 -5.125 1.417 0.00 0.00 -0.270 OA BRANCH 24 31 ATOM 28 C LIG 1 -3.708 -0.570 -0.538 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -4.176 -1.042 0.699 0.00 0.00 +0.024 A ATOM 30 C LIG 1 -3.713 -2.244 1.249 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -2.741 -2.983 0.578 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -2.269 -2.553 -0.661 0.00 0.00 +0.015 A ATOM 33 C LIG 1 -2.742 -1.352 -1.199 0.00 0.00 +0.024 A BRANCH 28 38 ATOM 34 C LIG 1 -7.087 2.564 -2.250 0.00 0.00 +0.105 C ATOM 35 N LIG 1 -5.663 2.880 -2.327 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 -4.926 1.881 -3.131 0.00 0.00 +0.103 C ATOM 37 C LIG 1 -4.723 0.497 -2.465 0.00 0.00 +0.120 C ATOM 38 N LIG 1 -4.129 0.640 -1.113 0.00 0.00 -0.327 N ATOM 39 C LIG 1 -4.863 1.599 -0.261 0.00 0.00 +0.120 C ATOM 40 C LIG 1 -5.045 2.955 -0.985 0.00 0.00 +0.103 C ENDBRANCH 28 38 ENDBRANCH 24 31 ENDBRANCH 1 25 TORSDOF 7