REMARK Name = BDB033973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.073 1.397 -0.484 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.075 -0.780 -0.160 0.00 0.00 +0.216 C ATOM 3 N LIG 1 -0.622 0.217 -0.989 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -0.763 0.152 -1.994 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.002 -0.715 1.063 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.681 -1.945 -0.904 0.00 0.00 +0.124 C BRANCH 6 7 ATOM 7 C LIG 1 -2.054 -3.072 0.043 0.00 0.00 +0.168 C BRANCH 7 9 ATOM 8 C LIG 1 -2.978 -5.239 0.101 0.00 0.00 +0.194 C ATOM 9 O LIG 1 -2.612 -4.141 -0.725 0.00 0.00 -0.382 OA ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 -0.365 2.596 -1.338 0.00 0.00 +0.234 C ATOM 11 N LIG 1 -0.212 3.823 -0.725 0.00 0.00 -0.313 N ATOM 12 H LIG 1 -0.056 3.858 0.275 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -0.770 2.466 -2.492 0.00 0.00 -0.274 OA BRANCH 11 14 ATOM 14 C LIG 1 -0.601 5.056 -1.389 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -2.123 5.261 -1.415 0.00 0.00 +0.096 C BRANCH 15 16 ATOM 16 N LIG 1 -2.486 6.591 -1.899 0.00 0.00 -0.329 NA ATOM 17 H LIG 1 -3.502 6.662 -1.954 0.00 0.00 +0.118 HD ATOM 18 H LIG 1 -2.187 7.300 -1.231 0.00 0.00 +0.118 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 1 10 BRANCH 1 19 ATOM 19 C LIG 1 1.599 1.271 -0.578 0.00 0.00 +0.094 C BRANCH 19 20 ATOM 20 C LIG 1 2.143 0.176 0.286 0.00 0.00 +0.082 A ATOM 21 S LIG 1 2.415 0.439 1.961 0.00 0.00 -0.072 S ATOM 22 C LIG 1 2.939 -1.192 2.132 0.00 0.00 +0.041 A ATOM 23 C LIG 1 2.893 -1.816 0.884 0.00 0.00 +0.079 A ATOM 24 C LIG 1 3.285 -3.167 0.784 0.00 0.00 +0.030 A ATOM 25 C LIG 1 3.708 -3.854 1.927 0.00 0.00 +0.022 A ATOM 26 C LIG 1 3.743 -3.208 3.158 0.00 0.00 +0.042 A ATOM 27 CL LIG 1 4.267 -4.072 4.553 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 3.362 -1.870 3.288 0.00 0.00 +0.037 A ATOM 29 N LIG 1 2.456 -1.021 -0.161 0.00 0.00 -0.244 NA ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 10