REMARK Name = BDB040398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.088 2.822 0.339 0.00 0.00 +0.223 C ATOM 2 N LIG 1 -0.893 2.165 0.118 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.930 1.283 -0.378 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.195 3.720 1.170 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -4.555 3.086 -0.151 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -3.266 2.340 -0.551 0.00 0.00 +0.066 C ATOM 7 C LIG 1 -2.918 2.748 -1.999 0.00 0.00 +0.025 C BRANCH 6 8 ATOM 8 C LIG 1 -3.500 0.827 -0.358 0.00 0.00 -0.031 A ATOM 9 C LIG 1 -3.575 0.303 0.947 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -3.736 -1.063 1.102 0.00 0.00 +0.110 A ATOM 11 S LIG 1 -3.802 -1.915 2.622 0.00 0.00 +0.059 S ATOM 12 N LIG 1 -4.240 -3.414 1.931 0.00 0.00 -0.186 NA ATOM 13 H LIG 1 -5.213 -3.599 2.182 0.00 0.00 +0.148 HD ATOM 14 C LIG 1 -4.016 -3.377 0.459 0.00 0.00 +0.143 C ATOM 15 O LIG 1 -4.941 -1.458 3.379 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 -2.460 -2.011 3.141 0.00 0.00 -0.153 OA ATOM 17 C LIG 1 -3.861 -1.946 0.037 0.00 0.00 -0.006 A ATOM 18 C LIG 1 -3.809 -1.449 -1.254 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -3.632 -0.070 -1.446 0.00 0.00 +0.005 A ENDBRANCH 6 8 ENDBRANCH 1 6 BRANCH 2 20 ATOM 20 C LIG 1 0.227 2.384 1.000 0.00 0.00 +0.139 C BRANCH 20 21 ATOM 21 C LIG 1 1.419 1.595 0.536 0.00 0.00 -0.028 A ATOM 22 C LIG 1 1.607 0.275 0.948 0.00 0.00 +0.025 A ATOM 23 C LIG 1 2.689 -0.489 0.479 0.00 0.00 +0.047 A ATOM 24 CL LIG 1 2.783 -2.087 1.132 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 3.618 0.041 -0.442 0.00 0.00 +0.001 A ATOM 26 C LIG 1 3.417 1.388 -0.832 0.00 0.00 +0.047 A ATOM 27 CL LIG 1 4.496 2.219 -1.907 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 2.334 2.144 -0.361 0.00 0.00 +0.025 A BRANCH 25 29 ATOM 29 C LIG 1 4.809 -0.731 -1.014 0.00 0.00 +0.108 C ATOM 30 C LIG 1 4.564 -2.197 -1.342 0.00 0.00 +0.227 C ATOM 31 O LIG 1 3.692 -2.558 -2.131 0.00 0.00 -0.275 OA ATOM 32 N LIG 1 5.358 -3.121 -0.709 0.00 0.00 -0.256 N ATOM 33 H LIG 1 5.173 -4.087 -0.942 0.00 0.00 +0.157 HD ATOM 34 C LIG 1 6.122 -2.934 0.415 0.00 0.00 +0.219 C ATOM 35 O LIG 1 6.602 -3.890 1.020 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 6.271 -1.515 0.905 0.00 0.00 +0.097 C ATOM 37 C LIG 1 6.111 -0.522 -0.230 0.00 0.00 +0.027 C ENDBRANCH 25 29 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 5