REMARK Name = BDB063471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.176 -1.593 -1.163 0.00 0.00 +0.028 C ATOM 2 C LIG 1 0.156 -1.057 0.256 0.00 0.00 +0.041 C ATOM 3 C LIG 1 1.087 0.156 0.205 0.00 0.00 +0.109 C ATOM 4 N LIG 1 2.364 -0.212 -0.403 0.00 0.00 -0.309 N ATOM 5 C LIG 1 2.407 -1.394 -1.261 0.00 0.00 +0.109 C ATOM 6 C LIG 1 1.110 -1.496 -2.064 0.00 0.00 +0.041 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.507 0.510 -0.207 0.00 0.00 +0.163 A ATOM 8 S LIG 1 3.542 2.039 0.622 0.00 0.00 -0.033 S ATOM 9 C LIG 1 5.218 2.144 0.378 0.00 0.00 +0.130 A ATOM 10 C LIG 1 5.665 1.030 -0.315 0.00 0.00 +0.099 A ATOM 11 C LIG 1 7.037 0.961 -0.599 0.00 0.00 +0.032 A ATOM 12 C LIG 1 7.848 2.013 -0.168 0.00 0.00 +0.034 A ATOM 13 C LIG 1 7.282 3.093 0.521 0.00 0.00 +0.145 A ATOM 14 N LIG 1 5.956 3.184 0.817 0.00 0.00 -0.234 NA ATOM 15 N LIG 1 4.689 0.113 -0.642 0.00 0.00 -0.223 NA BRANCH 13 16 ATOM 16 C LIG 1 8.212 4.211 0.988 0.00 0.00 +0.434 C ATOM 17 F LIG 1 8.992 3.830 2.041 0.00 0.00 -0.164 F ATOM 18 F LIG 1 7.573 5.347 1.385 0.00 0.00 -0.164 F ATOM 19 F LIG 1 9.086 4.602 0.013 0.00 0.00 -0.164 F ENDBRANCH 13 16 ENDBRANCH 4 7 BRANCH 1 20 ATOM 20 N LIG 1 -0.644 -3.013 -1.138 0.00 0.00 -0.296 NA ATOM 21 C LIG 1 0.338 -4.039 -0.771 0.00 0.00 +0.085 C ATOM 22 C LIG 1 -0.509 -5.296 -0.729 0.00 0.00 +0.017 C ATOM 23 C LIG 1 -1.807 -4.826 -0.105 0.00 0.00 +0.017 C ATOM 24 C LIG 1 -1.852 -3.323 -0.369 0.00 0.00 +0.085 C ENDBRANCH 1 20 BRANCH 1 25 ATOM 25 C LIG 1 -1.259 -0.707 -1.897 0.00 0.00 +0.063 C BRANCH 25 26 ATOM 26 C LIG 1 -2.480 -0.204 -1.118 0.00 0.00 +0.231 C BRANCH 26 27 ATOM 27 O LIG 1 -2.099 0.914 -0.313 0.00 0.00 -0.490 OA BRANCH 27 30 ATOM 28 C LIG 1 -5.338 1.797 1.301 0.00 0.00 -0.033 A ATOM 29 C LIG 1 -4.415 1.143 0.465 0.00 0.00 +0.051 A ATOM 30 C LIG 1 -3.061 1.501 0.469 0.00 0.00 +0.139 A ATOM 31 C LIG 1 -2.641 2.537 1.318 0.00 0.00 +0.083 A ATOM 32 CL LIG 1 -0.987 3.038 1.383 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 -3.553 3.198 2.144 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -4.898 2.832 2.133 0.00 0.00 +0.006 A BRANCH 28 35 ATOM 35 C LIG 1 -6.797 1.414 1.270 0.00 0.00 +0.155 C BRANCH 35 37 ATOM 36 O LIG 1 -8.131 3.303 0.506 0.00 0.00 -0.251 OA ATOM 37 C LIG 1 -7.588 2.232 0.286 0.00 0.00 +0.309 C BRANCH 37 38 ATOM 38 O LIG 1 -7.636 1.678 -0.943 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -8.142 2.329 -1.475 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 10