REMARK Name = BDB029863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.713 -1.032 -0.497 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.474 -0.979 -1.204 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.590 -0.327 -1.986 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.769 -1.526 0.629 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.324 0.002 -0.958 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -3.138 -0.513 -0.415 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -1.930 -0.463 -1.133 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -1.917 0.112 -2.404 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -0.774 0.177 -3.106 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -3.090 0.625 -2.954 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -3.076 1.331 -4.526 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -4.286 0.571 -2.240 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 -7.850 -0.642 2.480 0.00 0.00 +0.150 C ATOM 14 N LIG 1 -7.136 -0.320 1.271 0.00 0.00 -0.339 N ATOM 15 C LIG 1 -5.798 -0.490 1.049 0.00 0.00 +0.115 A ATOM 16 C LIG 1 -5.587 -0.037 -0.237 0.00 0.00 +0.089 A ATOM 17 N LIG 1 -6.773 0.400 -0.786 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 -7.684 0.216 0.144 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 1.747 -1.235 -0.385 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 1.491 -1.585 0.554 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 2.731 0.155 -0.209 0.00 0.00 +0.045 S ATOM 22 O LIG 1 2.525 0.965 -1.391 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 2.486 0.662 1.123 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 4.350 -0.600 -0.272 0.00 0.00 +0.191 C BRANCH 24 25 ATOM 25 C LIG 1 5.467 0.433 -0.218 0.00 0.00 +0.027 C ATOM 26 C LIG 1 6.837 -0.192 -0.432 0.00 0.00 +0.086 C ATOM 27 N LIG 1 7.728 0.854 0.054 0.00 0.00 -0.316 NA ATOM 28 H LIG 1 8.665 0.496 0.229 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 7.124 1.365 1.284 0.00 0.00 +0.081 C ATOM 30 C LIG 1 5.624 1.136 1.131 0.00 0.00 +0.021 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6