REMARK Name = BDB009846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 1.969 -0.346 0.00 0.00 +0.058 C ATOM 2 C LIG 1 -0.249 1.347 0.579 0.00 0.00 +0.223 C ATOM 3 O LIG 1 0.561 2.076 1.152 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -0.284 -0.035 0.839 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -1.431 -0.853 0.346 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.878 -0.466 -1.103 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -1.577 0.985 -1.499 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.304 -2.381 0.386 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.337 -3.071 -0.360 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.277 -4.468 -0.347 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.199 -5.194 0.398 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.126 -6.913 0.415 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -2.185 -4.537 1.127 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.240 -3.140 1.117 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -3.312 -0.850 -1.480 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -4.403 -0.709 -0.610 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.690 -1.069 -1.019 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -7.008 -0.883 0.072 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.916 -1.571 -2.296 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.846 -1.713 -3.175 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.558 -1.353 -2.772 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -3.754 2.864 -0.248 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -2.560 2.288 0.506 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 0.686 -0.469 1.892 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 0.306 -1.674 2.724 0.00 0.00 +0.011 C ATOM 26 C LIG 1 1.070 -2.978 2.773 0.00 0.00 +0.006 C ATOM 27 C LIG 1 1.117 -2.051 3.950 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.170 -0.318 1.502 0.00 0.00 +0.188 C BRANCH 28 29 ATOM 29 S LIG 1 2.643 -0.898 -0.113 0.00 0.00 -0.029 S ATOM 30 O LIG 1 2.869 -2.330 -0.029 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 1.757 -0.369 -1.134 0.00 0.00 -0.174 OA BRANCH 29 32 ATOM 32 C LIG 1 4.251 -0.154 -0.367 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 4.188 1.345 -0.651 0.00 0.00 +0.025 C BRANCH 33 34 ATOM 34 C LIG 1 5.558 1.953 -1.006 0.00 0.00 -0.016 C ATOM 35 C LIG 1 5.383 3.416 -1.421 0.00 0.00 +0.007 C ATOM 36 C LIG 1 6.553 1.860 0.151 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 37 ATOM 37 C LIG 1 -0.723 3.257 -1.022 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -0.141 4.366 -0.164 0.00 0.00 +0.306 C ATOM 39 O LIG 1 1.052 4.634 -0.119 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -1.060 5.123 0.471 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -1.984 4.892 0.282 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 13