REMARK Name = BDB052225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.634 -0.575 -2.173 0.00 0.00 +0.192 A ATOM 2 N LIG 1 0.115 -0.936 -1.118 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 1.451 -0.943 -1.268 0.00 0.00 +0.129 A ATOM 4 C LIG 1 2.040 -0.654 -2.473 0.00 0.00 +0.084 A ATOM 5 C LIG 1 1.181 -0.317 -3.485 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 1.780 0.073 -5.045 0.00 0.00 -0.062 Cl ATOM 7 N LIG 1 -0.150 -0.259 -3.375 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 2.186 -1.314 -0.140 0.00 0.00 -0.299 N ATOM 9 H LIG 1 1.551 -1.549 0.619 0.00 0.00 +0.154 HD BRANCH 8 10 ATOM 10 C LIG 1 3.454 -0.920 0.328 0.00 0.00 +0.033 A ATOM 11 C LIG 1 4.144 0.202 -0.147 0.00 0.00 +0.031 A ATOM 12 C LIG 1 5.426 0.537 0.332 0.00 0.00 -0.016 A ATOM 13 C LIG 1 6.035 -0.277 1.311 0.00 0.00 -0.018 A ATOM 14 C LIG 1 7.313 0.056 1.788 0.00 0.00 +0.008 A ATOM 15 C LIG 1 7.983 1.181 1.305 0.00 0.00 +0.001 A ATOM 16 C LIG 1 7.384 1.986 0.341 0.00 0.00 +0.001 A ATOM 17 C LIG 1 5.346 -1.399 1.788 0.00 0.00 +0.010 A ATOM 18 C LIG 1 6.113 1.667 -0.142 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.074 -1.713 1.301 0.00 0.00 +0.024 A ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 20 ATOM 20 S LIG 1 -2.400 -0.542 -2.003 0.00 0.00 -0.066 S BRANCH 20 21 ATOM 21 C LIG 1 -2.560 -0.598 -0.180 0.00 0.00 +0.193 C BRANCH 21 22 ATOM 22 C LIG 1 -4.012 -0.792 0.262 0.00 0.00 -0.016 A ATOM 23 C LIG 1 -5.037 0.197 0.122 0.00 0.00 -0.013 A ATOM 24 C LIG 1 -6.338 -0.099 0.611 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -7.373 0.845 0.504 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -7.157 2.086 -0.086 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -5.900 2.397 -0.582 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -6.604 -1.340 1.205 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -5.610 -2.302 1.327 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -4.860 1.468 -0.480 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -4.329 -2.032 0.861 0.00 0.00 +0.006 A ENDBRANCH 21 22 BRANCH 21 33 ATOM 32 O LIG 1 -1.621 0.532 1.772 0.00 0.00 -0.249 OA ATOM 33 C LIG 1 -1.868 0.535 0.572 0.00 0.00 +0.323 C BRANCH 33 34 ATOM 34 O LIG 1 -1.525 1.622 -0.151 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -1.119 2.221 0.511 0.00 0.00 +0.295 HD ENDBRANCH 33 34 ENDBRANCH 21 33 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 7